mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@H](C)CO</smiles> is N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCC[NH+]1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C</smiles> is the (R)-(+)-enantiomer of bupivacaine(1+). It is a conjugate acid of a dextrobupivacaine. It is an enantiomer of a levobupivacaine(1+).
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N</smiles> is a dipeptide formed from two L-tryptophan residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-tryptophan.
The molecule <smiles>O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4C(O)CC3C2)OC)=O)C</smiles> is WS79089A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=CC3=CC=CC=C23</smiles> is an N-glycosyl compound that is 1H-indole in which the hydrogen attached to the nitrogen has been replaced by a beta-D-glucosyl group. A (non-fluorescent) constituent of the death fluorescence compounds of C. elegans. SMID ID: iglu#1. It has the role of Caenorhabditis elegans metabolite. Its functional parent is 1H-indole. It is also related to or classified as N-glycosyl compound . It is also related to or classified as indoles.
The molecule <smiles>OC(=O)CNC(=O)c1ccc(O)cc1</smiles> is an N-acylglycine that is the 4-hydroxy derivative of hippuric acid. It has the role of human blood serum metabolite. Its functional parent is N-benzoylglycine. It is a conjugate acid of p-hydroxyhippurate. It is also related to or classified as N-acylglycine .
The molecule <smiles>CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C</smiles> is a retinoid that is all-trans-retinal carrying a hydroxy substituent at position 4 on the cyclohexenyl ring. It has a role as a marine metabolite. It is a retinoid, a secondary allylic alcohol and an enal. It derives from an all-trans-retinal.
The molecule <smiles>C(C/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C(/C)=C/CC/C(/C)=C/COC[C@@H](COP(=O)([O-])[O-])OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C</smiles> is A prenylglycerol phosphate that consists of 1-phosphoglycerol having two all-trans-pentaprenyl groups attached at position 2 and 3; major microspecies at pH 7.3. It is also related to or classified as prenylglycerol phosphate.
The molecule <smiles>S1SCCC1CCCCC(=O)NCCCC[C@@H](N)C(O)=O</smiles> is Lipoyllysine. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as dithiolanes.
The molecule <smiles>C1=CC=C(C=C1)[N+]2=C3C=C(C4=C(C3=NC5=CC=CC=C52)C=CC(=C4)S(=O)(=O)[O-])NC6=C(C=C(C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 4-[(7-phenyl-3-sulfobenzo[a]phenazin-7-ium-5-yl)amino]benzene-1,3-disulfonic acid. It has a role as a histological dye. It contains an azocarmine B(2-).
The molecule <smiles>CC1=CCC(C(=C)C=C)C1(C)C</smiles> is A cycloalkene consisting of cyclopentene having a buta-1,3-dien-2-yl group at the 4-position a methyl group at the 1-position and gem-dimethyl groups at the 5-position. It is also related to or classified as cycloalkene . It is also related to or classified as polyene.
The molecule <smiles>Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A dinitrophenol having the nitro groups at the 2- and 4-positions. It has the role of geroprotector. It has the role of antiseptic drug. It has the role of allergen. It has the role of oxidative phosphorylation inhibitor. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 2,4-dinitrophenol(1-). It is also related to or classified as dinitrophenol .
The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC3=C4C(=C2)C(=[S+][Ni-]4SC3=O)O)[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Ni(II)-pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It has the role of cofactor. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methylurea. 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]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@@]26CC[C@@]1(OC6=O)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C</smiles> is a triterpenoid saponin based on a ursane-skeleton isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a triterpenoid saponin, a delta-lactone, an alpha-L-arabinopyranoside, a monosaccharide derivative and a terpene lactone.
The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C(O)C=4C(OC(C)=CC4O)=C5C3=CC(=O)C=C5OC)C6=CC(OC)=CC(=C6C2O)OC</smiles> is 8'-O-demythylisonigerone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>N1=C(C(=C(C2=CC=CC=C12)C(=O)N[C@@H](CC)C=3C=CC=CC3)NS(C)(=O)=O)C=4C=CC=CC4</smiles> is A member of the class of quinolines that is the amide obtained by formal condensation of the carboxy group of 3-[(methanesulfonyl)amino]-2-phenylquinoline-4-carboxylic acid with the amino group of (1S)-1-phenylpropan-1-amine. A neurokinin-3 receptor antagonist that has been trialled as a potential drug for treatment of schizophrenia and menopausal symptoms. It has the role of neurokinin-3 receptor antagonist. It has the role of antipsychotic agent. It is also related to or classified as secondary carboxamide .  It is also related to or classified as sulfonamide . It is also related to or classified as quinolines, aromatic amide.
The molecule <smiles>C=1C=C(C=CC1C(NCC([O-])=O)=O)O</smiles> is A monocarboxylic acid anion that is the conjugate base of p-hydroxyhippuric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human blood serum metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N-acylglycinate .
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@H](C(=O)[O-])[NH3+])[NH3+]</smiles> is an alpha-amino acid zwitterion resulting from a transfer of two protons from the carboxy groups to the amino groups of nocardicin C; major species at pH 7.3. It is a tautomer of a nocardicin C.
The molecule <smiles>[H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is 9xi-episterol. It has the role of mouse metabolite. It is also related to or classified as 3beta-sterol .
The molecule <smiles>CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)\C=C\S(C)(=O)=O</smiles> is an oligopeptide that is N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N(2)-carboxy-L-leucinamide in which the carboxy group is protected by a Cbz group. It is a SARS-CoV-2 Nsp5 main protease inhibitor that inhibits SARS-CoV-2 replication. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary carboxamide . It is also related to or classified as oligopeptide . It is also related to or classified as sulfone . It is also related to or classified as olefinic compound, benzyl ester.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCC(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2,2,2-trifluoroethoxy)acetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
The molecule <smiles>[H]O[Te]([O-])=O</smiles> is A monovalent inorganic anion obtained by removal of a proton from H2TeO3. It is a conjugate acid of tellurite. It is also related to or classified as tellurium oxoanion, monovalent inorganic anion.
The molecule <smiles>FC(F)(F)C=1C=C(C=CC1)C(=O)NCC(O)=O</smiles> is m-Trifluoromethylhippuric acid. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C(OC)=C2O)C3=C(O)C=CC(O)=C3</smiles> is 5,7,2',5'-Tetrahydroxy-6-methoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is an alpha-L-Fucp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactose. Its functional parent is alpha-L-fucose. It is also related to or classified as alpha-L-Fucp-(1->3)-D-Galp .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-hexaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as polyprenol diphosphate(3-), all-trans-polyprenyl diphosphate(3-).
The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([S-])=O)C([S-])=O)[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion, organic sulfur anion.
The molecule <smiles>CC(C(=O)C1=CC=CC=C1)O</smiles> is an alpha-oxyketone that consists of propiophenone bearing an alpha-hydroxy substituent. It is an aromatic ketone and a secondary alpha-hydroxy ketone. It derives from a propiophenone.
The molecule <smiles>C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group. It has the role of human metabolite. Its functional parent is L-methioninate. It is also related to or classified as sulfonium betaine.
The molecule <smiles>N1(C(=CC=C1C(=C(C(C2=CC(=CC=C2)F)=O)[H])[H])C(=C(C(=O)NO)[H])[H])C</smiles> is A hydroxamic acid that is N-methylpyrrole which is substituted at positions 2 and 5 by 3-(hydroxyamino)-3-oxoprop-1-en-1-yl and 3-(m-fluorophenyl)-3-oxoprop-1-en-1-yl groups, respectively. It is a potent and selective inhibitor of class II (IIa) histone deacetylase (HDAC II). It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor.   It is also related to or classified as enone .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as hydroxamic acid, pyrroles, aromatic ketone.
The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=C(OC)C(=C3)O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C</smiles> is 6-O-methyl-7-O-alpha-rhamnopyranosyldaidzein. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O)O)O)O)O)O)O)O)O</smiles> is A branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiaose branch at the 6-O-position of the nonaglucan central sugar unit. It is also related to or classified as beta-D-glucan .
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is a galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->6) and (1->3) glycosidic bonds. It derives from an alpha-D-Galp-(1->3)-beta-D-Galp.
The molecule <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC</smiles> is the L-(+)-tartrate salt of vinorelbine. It has the role of antineoplastic agent. It is also related to or classified as tartrate salt.
The molecule <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])(CC[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])C)[H]</smiles> is (24R)-24,25-dihydroxycucurbitadienol. It has the role of plant metabolite. Its functional parent is (24S)-24,25-epoxycucurbitadienol. It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>CCOC(=O)CC(C(=O)OCC)O</smiles> is a malate ester obtained by the formal condensation of the two carboxy groups of malic acid with two molecules of ethanol respectively. It has a role as a metabolite.
The molecule <smiles>[H][C@]12OC(=O)c3cc(O)c(OC)c(O)c3[C@]1([H])O[C@H](CO)[C@@H](O)[C@@H]2O</smiles> is Bergenin. It has the role of metabolite. It is also related to or classified as trihydroxybenzoic acid.
The molecule <smiles>C=1(F)C(C(=O)NC(=O)NC2=CC(Cl)=C(C(=C2)Cl)OC3=NC=C(C=C3Cl)C(F)(F)F)=C(F)C=CC1</smiles> is chlorfluazuron. It is also related to or classified as dichlorobenzene . It is also related to or classified as organochlorine insecticide, benzoylurea insecticide, organofluorine insecticide.
The molecule <smiles>CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)OC</smiles> is 2-[2-[[2-[[1-(4-methoxyphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]-1-oxoethyl]amino]-4-thiazolyl]acetic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>CC1=NOC(C)=C1[C@@H](C2=CC3=CC(CC(N[C@H](C4=CC=C(C)C=C4C)C5=CC=CC=C5)=O)=CC=C3O2)O</smiles> is tMP778 is a potent and selective RORgt inverse agonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>C=1(C(=CC(=CC1)C=O)C(=O)O)O</smiles> is A monohydroxybenzoic acid in which a benzoic acid nucleus is substituted at positions 2 and 5 by a formyl group and an hydroxy group  respectively. Its functional parent is salicylic acid.   It is also related to or classified as phenols . It is also related to or classified as benzaldehydes, monohydroxybenzoic acid.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is an amino tetrasaccharide comprising the sequence alpha-L-DeltaHexA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoA-(1->4)-alpha-D-GlcNS(6S). It is an amino tetrasaccharide, a heparin tetrasaccharide and an oligosaccharide sulfate.
The molecule <smiles>O(C1C(C=2C(C3(C(C4(C(C(CC4)C(C(O)C(O)C=C(C)C)C)(CC3)C)C)CC2)C)CC1)(C)C)C5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)CO</smiles> is Momordicoside D.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(OC)C3)C)=O)C)=O)O)C)CO)C</smiles> is Calcaride B. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl.N([C@@H](CCCNC(N)=N)B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O</smiles> is A hydrochloride resulting from the formal reaction of equimolar amounts of Ac-(D)Phe-Pro-boroArg-OH and hydrogen chloride. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has the role of anticoagulant. It has the role of EC 3.4.21.5 (thrombin) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)OCCN)O)O)O)O)O)O)O)O</smiles> is A glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. Its functional parent is beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc. It is also related to or classified as glycoside . It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>C1=NN(C(=O)C(=C1N)Cl)C(=O)/C(=C/C=C/C(=O)[O-])/[O-]</smiles> is a monocarboxylic acid anion arising from deprotonation of the carboxy and enol groups of 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one; major species at pH 7.3. It is a conjugate base of a 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one.
The molecule <smiles>S([C@@]1(SC)[C@@]2([C@]([C@]3([C@](F)([C@@H](O)C2)[C@@]4(C(CC3)=CC(=O)C=C4)C)[H])(CC1)[H])C)CC</smiles> is Tipredane. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C(CCO)CC(=O)C(=O)O</smiles> is a hexanoic acid compound having an oxo substituent at the 2-position and a hydroxy substituent at the 6-position. It is a 2-oxo monocarboxylic acid and a 6-hydroxy monocarboxylic acid. It derives from a hexanoic acid.
The molecule <smiles>ClC=1C=2C(=O)C3=C(C4=C(O)C=5C(=O)C6=C([C@@H](O)C[C@@H]([C@@H]6O)O[C@H]7O[C@@H]([C@@H](O)[C@@H]([C@@H]7O)O)C)OC5C(=C4CC3)OC)C(C2C(=O)N(C1CCC)C)=O</smiles> is Kibdelone B rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>O=C(O[C@H]1[C@H](O[C@H](COC(=O)C)[C@H]([C@@H]1O)O)O[C@@H]2O[C@H]([C@H](O)[C@H]([C@@H]2O)O)CO)CCCCCCCCCCCCCCCCC</smiles> is 6-0-acetyl2-0-octadecanoy 1-alpha,alpha-D-trehalose. It is also related to or classified as fatty acid ester .
The molecule <smiles>C12=CC=CC=C2C=CC(=C1C=O)O</smiles> is A member of the class of naphthaldehydes that is naphthalene-1-carbaldehyde substituted by a hydroxy group at position 2. Active core of sirtinol (CHEBI:73158). It is also related to or classified as naphthols, naphthaldehydes.
The molecule <smiles>CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(O)=O</smiles> is A member of the class of benzoic acids that is 4-phenoxybenzoic acid in which the hydrogens ortho to the phenoxy group are substituted by butylamino and sulfamoyl groups. Bumetanide is a diuretic, and is used for treatment of oedema associated with congestive heart failure, hepatic and renal disease. It has the role of EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It has the role of diuretic.   It is also related to or classified as sulfonamide . It is also related to or classified as benzoic acids, amino acid.
The molecule <smiles>CC(C)C1=C2N=C(N=C(N2N=C1)NCC3=CC=CC=C3N4C=CC=N4)OC5CCCNC5</smiles> is a pyrazolotriazine that is pyrazolo[1,5-a][1,3,5]triazine substituted by a piperidin-3-yloxy group, [2-(1H-pyrazol-1-yl)benzyl]nitrilo group and an isopropyl group at positions 2, 4 and 8 respectively. It is a potent and selective CDK7 inhibitor and exhibits antiviral activity. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an apoptosis inducer, an antineoplastic agent and an antiviral agent. It is a pyrazolotriazine, a member of pyrazoles, a member of piperidines, a secondary amino compound and an aromatic ether.
The molecule <smiles>C[N+](C)([O-])C</smiles> is A tertiary amine oxide resulting from the oxidation of the amino group of trimethylamine. It has the role of metabolite. It has the role of osmolyte. It has the role of Escherichia coli metabolite. Its functional parent is trimethylamine. It is also related to or classified as tertiary amine oxide .
The molecule <smiles>CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(O)=O</smiles> is Butoctamide hydrogen succinate.  It is also related to or classified as secondary carboxamide . It is also related to or classified as hemisuccinate, dicarboxylic acid monoester.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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(COC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O</smiles> is A triglyceride formed by acylation of the three hydroxy groups of glycerol with ricinoleic acid, ((9Z,12R)-12-hydroxydec-9-enoic acid). It is the main constituent of castor oil. Its functional parent is ricinoleic acid. It is also related to or classified as homoallylic alcohol . It is also related to or classified as triglyceride . It is also related to or classified as secondary alcohol .
The molecule <smiles>CC(C)CC(=O)NCC(O)=O</smiles> is an N-acylglycine in which the acyl group is specified as isovaleryl. It has the role of human urinary metabolite. It is a conjugate acid of N-isovalerylglycinate. It is also related to or classified as N-acylglycine .
The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O</smiles> is a beta-diketone that is curcumin in which one of the double bonds has been reduced to a single bond. It has a role as a metabolite. It is a polyphenol, a beta-diketone, an enone and a diarylheptanoid. It derives from a curcumin.
The molecule <smiles>CCSC1=NN2C(N1C1=CC=CC=C1)=C(C#N)C(N)=C(C#N)C2=O</smiles> is A member of the class of triazolopyridines that is [1,2,4]triazolo[1,5-a]pyridin-5(1H)-one substituted by phenyl, ethylsulfanediyl, cyano, amino and cyano groups at positions 1, 2, 6, 7 and 8, respectively. It has the role of geroprotector. It has the role of antioxidant. It is also related to or classified as organic sulfide .     It is also related to or classified as dinitrile . It is also related to or classified as benzenes, aromatic amine, triazolopyridine, primary amino compound.
The molecule <smiles>C[C@@]1(C[C@]2([C@H](CC(=O)O2)OO1)C)CCCCCCCCCCCCC3=CC=CC=C3</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.