mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COCC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4</smiles> is (6S,7R,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C</smiles> is a penicilloic acid where the side-chain N-acyl group is specified as phenylacetyl. It has a role as an epitope. It is a conjugate acid of a benzylpenicilloate(1-) and a benzylpenicilloate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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]2O)COP(=O)(O)O)O)O)O)O)O)O</smiles> is a disaccharide phosphate consisting of an alpha-D-mannopyranose residue and an alpha-D-mannose 6-phosphate residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-mannose 6-phosphate and an alpha-D-Manp-(1->2)-alpha-D-Manp.
The molecule <smiles>[H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C</smiles> is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and pyridinium-4-yl substituents. It has the role of fluorochrome. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as cyanine dye, pyridinium ion, benzoxazolium ion.
The molecule <smiles>CC(C)N(C[C@@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F</smiles> is N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-fluoro-N-propan-2-ylbenzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])O1)O)O)C[NH3+]</smiles> is an organic cation obtained by protonation of the  six amino groups of framycetin; major species at pH 7.3. It is a conjugate acid of framycetin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[111Cd]</smiles> is the stable isotope of cadmium with relative atomic mass 110.904182, 12.8 atom percent natural abundance and nuclear spin 1/2.
The molecule <smiles>[K+].[K+].[O-]S([O-])(=O)=O</smiles> is potassium sulfate. It is also related to or classified as inorganic potassium salt, potassium salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O</smiles> is a pyrazolidine that is phenylbutazone which is substituted by a 3-carboxypropanoylmethyl group at the 4-position. Suxibuzone is a prodrug for phenylbutazone and is commonly used as an anti-inflammatory drug in horses. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a non-narcotic analgesic and a peripheral nervous system drug. It is a member of pyrazolidines, a monocarboxylic acid and a hemisuccinate.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(ccc1O)\C=C\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O</smiles> is the 4-O-feruloyl derivative of D-quinic acid. Its functional parent is (-)-quinic acid. Its functional parent is trans-ferulic acid. It is a conjugate acid of 4-O-feruloyl-D-quinate.  It is also related to or classified as enoate ester . It is also related to or classified as quinic acid.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)OO)OO</smiles> is a bis(hydroperoxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroperoxy groups are located at positions 5S and 15S. It has a role as a human blood serum metabolite, a human xenobiotic metabolite and a rat metabolite. It is a conjugate acid of a (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COP(OCCN)(=O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)N)OP(OCCCCCCS)(=O)O)O)O</smiles> is A myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. Its functional parent is myo-inositol. It is also related to or classified as glycoside . It is also related to or classified as tetrasaccharide derivative, myo-inositol monophosphate derivative.
The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2(C(=O)C4=C(C=CC(=C41)Cl)O)O)O)[O-])C(=O)N)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxychlortetracycline; major species at pH 7.3. It is a zwitterion, a member of tetracyclines and an an 11a-hydroxytetracyline zwitterion.
The molecule <smiles>COc1cc(cc2OCOc12)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12</smiles> is Austrobailignan 1. It is also related to or classified as lactone . It is also related to or classified as lignan .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and octadecanoyl respectively. It derives from a cis-vaccenic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol(1-).
The molecule <smiles>CCCC[C@@H](NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O)C(=O)N[C@@H](CCCCN)C(=O)OC</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of N-{[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-D-norleucyl-L-lysine with methanol. It is a partial agonist of somatostatin subtype receptor 3 (Ki = 24 nM) that exhibits anticonvulsant effects. It has the role of somatostatin receptor agonist. It is also related to or classified as secondary carboxamide .   It is also related to or classified as methyl ester . It is also related to or classified as oligopeptide . It is also related to or classified as benzenes, L-lysine derivative, C-nitro compound, ureas, L-phenylalanine derivative.
The molecule <smiles>C[C@H]1C/C=C\\C(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O</smiles> is a macrolide that is isolated from the cultured broth of Hypomyces subiculosus and shows antifungal activity and inhibits the growth of some human cancer cells. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent, a fungal metabolite and an antifungal agent. It is a macrolide, an enone, an aromatic ether, an epoxide, a diol, a polyketide, a member of phenols and a secondary alpha-hydroxy ketone.
The molecule <smiles>CC1=C(C(CCC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a hydroxyretinoic glucuronide that is all-trans-4-hydroxyretinoic acid attached to a beta-D-glucuronic acid residue via a glycosidic linkage. It is a hydroxyretinoic glucuronide and a beta-D-glucosiduronic acid. It derives from an all-trans-4-hydroxyretinoic acid. It is a conjugate acid of a 4-(beta-D-glucopyranuronosyloxy)retinoate(2-).
The molecule <smiles>C(CCC(N)=O)CCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-11,14,17-trienoic acid with ammonia. Its functional parent is all-cis-icosa-11,14,17-trienoic acid. It is also related to or classified as primary fatty amide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CC=CC=N4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H](C=O)O)O</smiles> is the D-enantiomer of glyceraldehyde. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an enantiomer of a L-glyceraldehyde.
The molecule <smiles>O[C@H](CC(O)=O)C(O)=O</smiles> is an optically active form of malic acid having (R)-configuration. It is a conjugate acid of (R)-malate(2-). It is also related to or classified as malic acid .
The molecule <smiles>COCC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> is (2S,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCN(C/C=C/I)C1CCC2=C(C1)C=C(C=C2)O</smiles> is a tertiary amino compound that consists of 2-amino-7-hydroxytetralin in which the two amino hydrogens are substituted by 2E)-3-iodoallyl and propyl groups. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has a role as a dopamine agonist. It is a tertiary amino compound, a member of tetralins, an organoiodine compound and a member of phenols. It is a conjugate base of a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol(1+). It derives from a hydride of a tetralin.
The molecule <smiles>C1=2NC(NC1=NC(=O)NC2O)=O</smiles> is A tautomer of uric acid having oxo groups at C-2 and C-8 and a hydroxy group at C-6. It is a conjugate acid of 6-hydroxy-2,8-dioxo-2,7,8,9-tetrahydropurin-1-ide. It is also related to or classified as uric acid.
The molecule <smiles>C=1(C(=C(C(=C(C1Cl)C)C=O)O)C/C=C(/CC/C=C(\C)/[C@@]2(C[C@@H](C(O2)(C)C)O)[H])\C)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a {(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyltetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl} group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by various filamentous fungi, including Acremonium egyptiacum. It is a conjugate acid of ascofuranol(1-).    It is also related to or classified as dihydroxybenzaldehyde . It is also related to or classified as sesquiterpenoid, resorcinols, monohydroxytetrahydrofuran, meroterpenoid, olefinic compound, monochlorobenzenes.
The molecule <smiles>C(C(Cl)(Cl)Cl)(O)O</smiles> is an organochlorine compound that is the hydrate of trichloroacetaldehyde. It has a role as a sedative, a general anaesthetic, a mouse metabolite and a xenobiotic. It is an organochlorine compound, an aldehyde hydrate and an ethanediol.
The molecule <smiles>CCCNC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)\C(=C\CC)\C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 2-methyl-(2E)-pentenoyl-CoA(4-). Its functional parent is propionyl-CoA(4-). It is also related to or classified as methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@@H](CN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)OC)COC</smiles> is a complex organic heteropentacyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with sofosbuvir (under the brand name Epclusa) for treatment of patients with chronic hepatitis C of all six major genotypes. It has a role as an antiviral drug and a hepatitis C virus nonstructural protein 5A inhibitor. It is an organic heteropentacyclic compound, a N-acylpyrrolidine, a L-valine derivative, a carbamate ester, a member of imidazoles, a ring assembly and an ether.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3CCCC3)C)OC)C</smiles> is 1-[(5S,6R,9S)-8-(cyclopentylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)O</smiles> is a carbohydrate acid derivative anion that is the conjugate base of luteolin 7-O-beta-D-glucosiduronic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a luteolin 7-O-beta-D-glucosiduronic acid. It is a conjugate acid of a luteolin 7-O-beta-D-glucosiduronate(2-).
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H]([C@H]([C@@H](C3=C)O)O)O)C</smiles> is a hydroxy seco-steroid that is calciol carrying three additional hydroxy substituents at positions 1alpha, 2beta and 25. It has a role as a human metabolite. It is a member of D3 vitamins, a hydroxy seco-steroid, a seco-cholestane, a secondary alcohol, a steroid hormone and a tertiary alcohol. It derives from a calciol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>CC1=C(C(=C(C=C1O)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-heptaprenyl. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
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)NC(C)C</smiles> is 1-[[(3S,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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC2=C(C=C1[O-])SC(=N2)C3=NC(=CS3)O</smiles> is the conjugate base of oxidized Photinus luciferin arising from removal of the acidic proton at the 5-position of the thiazol-4-one ring; major species at pH 7.3. It is a conjugate base of an oxidized Photinus luciferin.
The molecule <smiles>[C@]12(CC[C@@H](C[C@]2(CC[C@]3([C@]45[C@](CC[C@]13[H])([C@H](C[C@H]4O5)C6=COC(C=C6)=O)C)[H])O)O)C</smiles> is A cardiotonic steroid secreted by the toad Bufo rubescens and other related species such as Bufo marinus. An endogenous Na/K-ATPase inhibitor, it is a vasoconstrictor with effects similar to digitalis. It has the role of epitope. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. Its functional parent is (5beta)-bufadienolide. It is also related to or classified as epoxy steroid, steroid hormone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)O</smiles> is a hydroxyisoflavanone comprising isoflavanone carrying three hydroxy substituents at positions 5, 7 and 4'. It has a role as a bacterial metabolite.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->3)-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a (1->4) linkage and alpha-L-Fuc residues attached via (1->3) and (1->6) linkages. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>CC(C)CCCC(C)CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having 4,8-dimethylnonanoyl as the acyl substituent. It is an ammonium betaine, a carboxylic ester and an O-(dimethylnonanoyl)carnitine. It derives from a carnitine.
The molecule <smiles>C1=2NC(NC1=NC(=O)[N-]C2O)=O</smiles> is A tautomer of urate(1-) in which the negative charge resides on N-1; principal microspecies at pH 7.3. It is also related to or classified as urate(1-).
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3</smiles> is a tertiary amine. It has a role as an estrogen antagonist and an estrogen receptor modulator. It derives from a hydride of a stilbene.
The molecule <smiles>C[C@@H]1O[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](NC(C)=O)[C@@H](O)C1=O</smiles> is dianion of UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> is [(8R,9R,10S)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1C2=C(C(O)=C(C3OC(C(O)C(C3)(N(C)C)C)C)C=C2C4OC(C(O)C(C4)N(C)C)C)C(C=5N(O)C(C(=O)NCCC(=O)O)=CC5)C6=C1C=C(C)C7=C6OC(=CC7=O)C8(OC8C9OC9C)C</smiles> is Chromoxymycin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N</smiles> is the alpha-anomer of GDP-D-mannose. It has a role as a plant metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a GDP-alpha-D-mannose(2-).
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C</smiles> is 1-[(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]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F</smiles> is N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O.[Cl-]</smiles> is a member of the class of anthocyanin chlorides that has cyanin cation as the cationic counterpart. It contains a cyanin.