mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CSCCCCCCC[C@@H](C(=O)[O-])NO</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-pentahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxypentahomomethioninate. It is a conjugate base of a N-hydroxy-L-pentahomomethionine.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)N)O)O)N)O)O)O</smiles> is an amino disaccharide consisting of 2-amino-2-deoxy-beta-D-glucopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an aminoglycoside, an amino disaccharide and a primary amino compound. It derives from a 2-amino-2-deoxy-D-glucopyranose and an octadeca-9,11-dienoate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3</smiles> is 2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-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>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC(O)=C(O)C=C4)=C2)CO</smiles> is Nepitrin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A D-glucosaminide consisting of 2-aminoglucosamine attached to 1D-myo-inositol at the 6-position via an alpha-linkage. It has the role of mouse metabolite. Its functional parent is myo-inositol. It is also related to or classified as D-glucosaminide . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is the citrate salt of sildenafil. It has a role as a vasodilator agent and an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor. It contains a sildenafil.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is conjugate base of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid; major species at pH 7.3. It is a conjugate base of a 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(C1=O)O)NC(=O)[C@@H]2COC(=N2)C3=CC=CC=C3O)O</smiles> is a cyclic hydroxamic acid secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as a siderophore. It has a role as a siderophore. It is a member of 1,3-oxazoles, a lactam, a carboxylic ester and a cyclic hydroxamic acid.
The molecule <smiles>CCCCCCCc1[nH]c2ccccc2c(=O)c1O</smiles> is A quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2 and a hydroxy group at position 3. It has the role of signalling molecule. It is also related to or classified as quinolone.
The molecule <smiles>CCN(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> is N-ethyl-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C(=NN1C2=CC=CC=C2)C)C(=O)OCC(=O)C3=C(N(C(=O)N(C3=O)C)CC(C)C)N</smiles> is 3,5-dimethyl-1-phenyl-4-pyrazolecarboxylic acid [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxo-5-pyrimidinyl]-2-oxoethyl] ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C</smiles> is a coproporphyrinogen. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a coproporphyrinogen III(4-).
The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an iridoid monoterpenoid that is acetaldehyde in which on of the hydrogens of the methyl group has been replaced by a 2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-4-yl group which is substituted at positions 3 and 5 by a vinyl and a methoxycarbonyl group, respectively (the 2S,3R,4S stereoisomer). It has a role as a plant metabolite. It is a beta-D-glucoside, a methyl ester, an aldehyde, an enoate ester, a secoiridoid glycoside and a member of pyrans.
The molecule <smiles>C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCC[N+](=O)[O-])O)O</smiles> is a C-nitro compound isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent and an immunosuppressive agent. It is a C-nitro compound, a hydroxamic acid and a primary amino compound.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)C(=O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)O)O</smiles> is a quercetin O-glucoside in which quercetin is attached to a alpha-L-arabinofuranosyl group at position 3 via a glycosidic linkage while the hydroxy group at position 5 is replaced by a galloyl group. Isolated from the young leaves of Calycolpus warscewiczianus, it exhibits activity against a chloroquine-resistant strain of Plasmodium falciparum. It has a role as a metabolite and an antiplasmodial drug. It is a glycosyloxyflavone, a trihydroxyflavone, an alpha-L-arabinofuranoside and a monosaccharide derivative. It derives from a gallic acid.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C</smiles> is 5beta-cholestane-3alpha,7alpha,12alpha-triol. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 12alpha-hydroxy steroid.
The molecule <smiles>CCC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3S,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)c1cccc(=O)c(O)c1</smiles> is A monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of antiplasmodial drug. It has the role of plant metabolite.  It is also related to or classified as enol . It is also related to or classified as monoterpenoid, cyclic ketone.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)NC(=N2)N</smiles> is a member of the class of quinazolines that is 1,2,3,4-tetrahydroquinazoline in which the hydrogens at positions 2 and 4 have been replaced by imino and oxo groups, respectively.
The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH2+][C@H](CCC(=O)[O-])C(=O)[O-])C[NH+]=C(N)N</smiles> is conjugate base of D-nopaline in which the three carboxy groups are anionic and the secondary amino and guanidino groups are cationic; major species at pH 7.3. It is a conjugate base of a D-nopaline.
The molecule <smiles>C1=CC=C2C(=C1)C=CC(=C2C=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 a member of naphthaldehydes and a member of naphthols.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2S)-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]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8R)-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]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCCCCCCCC(=O)O)CCCCCCCCCCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is hexacosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It is a conjugate acid of a hexacosanedioate(2-). It derives from a hydride of a hexacosane.
The molecule <smiles>C1=CC(=CC=C1CC2=CC=C(C=C2)O)O</smiles> is a bisphenol that is methane in which two of the hydrogens have been replaced by 4-hydroxyphenyl groups. It has a role as an environmental food contaminant and a xenoestrogen. It is a diarylmethane and a bisphenol.
The molecule <smiles>CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F</smiles> is a monocarboxylic acid amide and a member of (trifluoromethyl)benzenes. It has a role as an androgen antagonist and an antineoplastic agent.
The molecule <smiles>CCCCC(=O)C1=CC=CC=C1</smiles> is an aromatic ketone that consists of benzene substituted by a pentanoyl group. It has a role as a volatile oil component and a plant metabolite.
The molecule <smiles>CC/C(=C(/CC)\\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O</smiles> is an olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups. It has a role as an antineoplastic agent, a carcinogenic agent, a xenoestrogen, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an antifungal agent, an endocrine disruptor, an EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor, an autophagy inducer and a calcium channel blocker. It is a polyphenol and an olefinic compound.
The molecule <smiles>CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)O</smiles> is a benzimidazolecarboxylic acid that is benzimidazole-7-carboxylic acid substituted at position 2 by a methoxy group and at position 1 by a 2'-[(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl group. Used (as the prodrug, azilsartan medoxomil) for treatment of hypertension. It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a benzimidazolecarboxylic acid, a 1,2,4-oxadiazole and an aromatic ether.
The molecule <smiles>C1=C(C(C=C(C1O)Cl)O)Cl</smiles> is a cyclohexadienediol that is cyclohexa-2,5-diene-1,4-diol in which positions 2 and 5 are substituted by chlorines. It has a role as a bacterial xenobiotic metabolite. It is an organochlorine compound, an organic hydroxy compound and a cyclohexadienediol.
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)C(=O)NC4=C(ON=C4C)C</smiles> is (4S,7S,8R)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylfructose that is D-fructofuranose attached to a alpha-D-glucopyranosyl unit at position 6 via a glycosidic linkage. It is found in honey and sugarcane. It has the role of sweetening agent. It has the role of animal metabolite. It has the role of plant metabolite. It is also related to or classified as glycosylfructose.
The molecule <smiles>O.O.O.[O-]S(=O)(=O)[O-].O=[V+2]</smiles> is a hydrate that is the trihydrate form of vanadyl sulfate. It has a role as a hypoglycemic agent and an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor.
The molecule <smiles>CC(C)C(C(=O)OC)NC(=O)C</smiles> is a valine derivative with one of the amine hydrogens replaced by an acetyl group and the carboxylic acid hydrogen replaced by a methyl group. It has a role as a metabolite.
The molecule <smiles>COC1=CC=C(C=C1)C(=O)OC</smiles> is a benzoate ester obtained by the formal condensation of the carboy group of 4-methoxybenzoic acid with methanol. It is a benzoate ester and a monomethoxybenzene. It derives from a 4-methoxybenzoic acid.
The molecule <smiles>COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=CC=C2)O</smiles> is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy group at positions 2' and methoxy groups at positions 4' and 6'. Isolated from Piper methysticum and Piper rusbyi, it exhibits antileishmanial, anti-inflammatory and antineoplastic activities. It has a role as a metabolite, an antileishmanial agent, an anti-inflammatory agent, an apoptosis inducer and an antineoplastic agent. It is a member of chalcones, a dimethoxybenzene and a member of phenols. It derives from a trans-chalcone.
The molecule <smiles>N1(CCC(CC1)OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)C(=O)OCC</smiles> is Ethyl 4-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]piperidine-1-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as leucine derivative.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-39327. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1cc2CCNC(Cc3ccc(O)c(O)c3)c2cc1O</smiles> is the 6-O-methyl derivative of norlaudanosoline. Its functional parent is norlaudanosoline. It is also related to or classified as benzyltetrahydroisoquinoline.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](OC(=O)/C=C\C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C</smiles> is Kaempferol 3-(2''-(Z)-p-coumaroylrhamnoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> is N-[(5S,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-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>[H]OS(=O)(=O)S[H]</smiles> is sulfurothioic S-acid. It has the role of mouse metabolite. It is a conjugate acid of hydroxidodioxidosulfidosulfate(1-). It is also related to or classified as thiosulfuric acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC5OCC(O)C(O)C5O</smiles> is Isorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@@H](C)[C@H]1C(=O)N(CC(=O)O[C@@H](C(=O)N[C@H](C(=O)N(CC(=O)O[C@@H](C(=O)N1)CC2=CC=CC=C2)C)[C@H](C)CC)CC3=CC=CC=C3)C</smiles> is a cyclodepsipeptide isolated from the cell extract of the entomopathogenic fungus Hirsutella kobayasii BCC 1660 and exhibits antimycobacterial and antimalarial activities. It has a role as a metabolite, an antimycobacterial drug and an antimalarial. It is a cyclodepsipeptide and a macrocycle.
The molecule <smiles>C[C@@H](C1=CC=CC=C1)C(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of (3S)-3-methyl-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3S)-3-methyl-2-oxo-3-phenylpropanoic acid.
The molecule <smiles>CC/C=C\\CC1C(C=CC1=O)CC(=O)[O-]</smiles> is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of 4,5-didehydrojasmonic acid; major species at pH 7.3.
The molecule <smiles>[NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (S)-3,5-dihydroxyphenylglycine. It is also related to or classified as amino-acid zwitterion.
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)CCC3=CC=CC=C3</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-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>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)CO</smiles> is Kaempferol 3-sophoroside 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@]12CCC[C@](C1)([C@@H]3CC([C@H]3CC2)(C)C)O</smiles> is a carbotricyclic compound that is tricyclo[6.3.1.0(2,5)]dodecane which is substituted by a hydroxy group at position 1 and by methyl groups at positions 4, 4, and 8 (the 1S,2R,5S,8R-diastereoisomer). It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbotricyclic compound and a tertiary alcohol.
The molecule <smiles>C/C=C/C=C/CCCC/C=C/C1=CC(=C(C(=O)O1)C=O)OC</smiles> is a prosolanapyrone that is prosolanapyrone II in which the hydroxy group has been oxidised to afford the corresponding aldehyde. It is a prosolanapyrone and an aldehyde.
The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O)O</smiles> is the L-enantiomer of gulonate. It has a role as a human metabolite and a mammalian metabolite. It is a conjugate base of a L-gulonic acid.
The molecule <smiles>O.O.O.O.O.O.O.O.[Mg++].Oc1ccc2cc(cc(c2c1\N=N\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is A magnesium salt of a bis-sulfonated phenylazonaphthalene. It has the role of fluorochrome. It is also related to or classified as magnesium salt, monoazo compound.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)[C@@H]4OC[C@@](O)([C@H]4O)CO</smiles> is Neolicuroside. It is also related to or classified as glycoside . 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)CO</smiles> is A beta-D-Glcp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-galactose. It is also related to or classified as beta-D-Glcp-(1->3)-D-Galp .
The molecule <smiles>[H]C(=O)[C@@]1(O)CCC(=O)[C@@H](OC)[C@]1([H])[C@@]1(C)O[C@@H]1CC=C(C)C</smiles> is fumagalone. Its functional parent is cyclohexanone. It is also related to or classified as aldehyde . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC2=CC3=C(OC(=CC3=O)C4=CC=CC=C4)C=C2)CO</smiles> is 6-hydroxyflavone-alpha-D-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O(C1C(O)C(O)C(OC1OCC2OC(OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)C(O)C(O)C2O)C)C6OC(C(O)C(O)C6O)C</smiles> is Kaempferol 3-(2''-rhamnosylrutinoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> is A 2'-deoxycytidine phosphate having cytosine as the nucleobase. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of dCTP(3-). It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-triphosphate, 2'-deoxycytidine phosphate.
The molecule <smiles>C(=O)C(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is serine in which the alcoholic hydroxy group has been formally oxidised to the corresponding formyl group. It is a non-proteinogenic alpha-amino acid and an alanine derivative. It derives from a serine.
The molecule <smiles>CC(C)[C@H](CC[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 and 24 (both with S-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.
The molecule <smiles>CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC.Cl.Cl</smiles> is the dihydrochloride salt of tilorone. It is used as an antiviral drug to treat influenza, herpes infection, viral hepatitis, acute respiratory viral infections and SARS. It has a role as an anti-inflammatory agent, an antineoplastic agent, an interferon inducer, a nicotinic acetylcholine receptor agonist and an antiviral drug. It contains a tilorone(2+).
The molecule <smiles>O=C(OCCCC/C=C/CCCCCC)C1=CC(O)=C(N)C=C1</smiles> is B-5354a. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1</smiles> is A purine 2'-deoxyribonucleoside 5'-diphosphate having guanine as the nucleobase. It has the role of fundamental metabolite. It is a conjugate acid of dGDP(3-). It is also related to or classified as deoxyguanosine phosphate, purine 2'-deoxyribonucleoside 5'-diphosphate, guanyl deoxyribonucleotide.
The molecule <smiles>C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=CS3)O</smiles> is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline, a quinolone and an olefinic compound.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O</smiles> is a ribose monophosphate, a 1-ribosylbenzimidazole and a dimethylbenzimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an alpha-ribazole. It is a conjugate acid of an alpha-ribazole 5'-phosphate(2-).
The molecule <smiles>CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(Cl)Cl)CC#C</smiles> is a carboxylic ester obtained by formal condensation between the carboxy group of (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid and the hydroxy group of (4S)-4-hydroxy-3-methyl-2-(prop-2-yn-1-yl)cyclopent-2-en-1-one. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, an enone, a terminal acetylenic compound, a cyclic ketone and a cyclopropanecarboxylate ester.
The molecule <smiles>CO[C@H]1[C@@H]([C@H](CCC1=O)C(O)(C(F)(F)F)C(F)(F)F)C(\C)=C\CCC(C)C</smiles> is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and perfluoro-2-hydroxypropan-2-yl groups, respectively. It has the role of angiogenesis inhibitor. Its functional parent is fumagalone.  It is also related to or classified as organofluorine compound . It is also related to or classified as alicyclic ketone.
The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@H]([C@@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4</smiles> is [(2R,3S)-6-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C12=C(C=C(C=C2C(C=3C=C(C=C(C3C1=O)O)OC)=O)C)O</smiles> is A dihydroxyanthraquinone that is 9,10-anthraquinone bearing hydroxy substituents at positions 1 and 8, a methoxy group at position 3, and a methyl group at position 6. It has been widely isolated and characterised from both terrestrial and marine sources. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of hepatoprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. Its functional parent is 2-methylanthraquinone. It is also related to or classified as dihydroxyanthraquinone .