mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3-, 3'- and 5'-positions. Its functional parent is delphinidin. It is a conjugate acid of ternatin C5(2-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation .
The molecule <smiles>OC1CNC(C1)C(O)=O</smiles> is A monohydroxyproline where the hydroxy group is located at the 4-position. It is found in  fibrillar collagen. It has the role of human metabolite. It is a conjugate acid of 4-hydroxyprolinate. It is also related to or classified as monohydroxyproline.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a ribose 5-triphosphate compound having a 2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-ylamino substituent at the 1-position. It has a role as a human metabolite and a mouse metabolite. It is a N-glycosyl compound, a ribose triphosphate, a pyrimidone and an aminopyrimidine.
The molecule <smiles>[C@@H]1(CC(O)CN1)C(O)=O</smiles> is the D-stereoisomer of 4-hydroxyproline. It is also related to or classified as 4-hydroxyproline . It is also related to or classified as D-proline derivative.
The molecule <smiles>CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6</smiles> is a benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine. It has a role as a metabolite and an antifungal agent. It derives from a hydride of a sanguinarine.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is anion of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is a conjugate acid of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside(2-). It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[H]C(Cl)=C(Cl)SC[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid that is L-cysteine in which the hydrogen attached to the sulfur is replaced by a 1,2-dichlorovinyl group.   It is also related to or classified as organochlorine compound . It is also related to or classified as monocarboxylic acid, L-cysteine thioether, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>OC(=O)CCCCCCCC\C=C\C(O)=O</smiles> is A monounsaturated straight-chain dicarboxylic acid with the double bond at C-2; a plant wound-healing hormone. It has the role of plant hormone. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>NC(CCCC(N)C(O)=O)C(O)=O</smiles> is the amino dicarboxylic acid that is heptanedioic acid with amino substituents at C-2 and C-6. It has the role of Escherichia coli metabolite. Its functional parent is pimelic acid. It is a conjugate acid of 2,6-diaminopimelate(2-). It is also related to or classified as dicarboxylic fatty acid, amino dicarboxylic acid.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.
The molecule <smiles>[C@H](C(=O)O)(CCC[C@H](C(=O)O)N)N</smiles> is A 2,6-diaminopimelic acid in which both chiral centres have R configuration. It is also related to or classified as 2,6-diaminopimelic acid .
The molecule <smiles>CCCCC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a 14,15-EET in which the epoxy moiety has 14S,15R-configuration. It is a conjugate acid of a (14S,15R)-EET(1-). It is an enantiomer of a (14R,15S)-EET.
The molecule <smiles>O[C@H]1CCC2=CC=CC=C12</smiles> is an indan-1-ol in which the carbon bearing the hydroxy group has S configuration. It is also related to or classified as indan-1-ol .
The molecule <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@@H]([C@@H](C=C1)O)O)C)C)CC(C)C</smiles> is Aspochalasin I. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C/C=C/C=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)C(=O)O)CCCCS(=O)(=O)[O-])(C)C.[K+].[K+]</smiles> is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-1(2-).
The molecule <smiles>NCC[C@H](N)C(O)=O</smiles> is A 2,4-diaminobutyric acid that has S-configuration. It has the role of plant metabolite. Its functional parent is butyric acid. It is a conjugate acid of L-2,4-diaminobutyrate. It is also related to or classified as 2,4-diaminobutyric acid .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]</smiles> is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are oleoyl and 6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl respectively. It has a role as a fluorescent probe. It is a 3-sn-phosphatidyl-L-serine and a benzoxadiazole. It derives from an oleic acid.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)NC(C)C)C(=O)C4CCCCC4)CO</smiles> is LSM-40925. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is dianion of ternatin C5 arising from deprotonation of the malonyl carboxy and 5-and 7- hydroxy groups. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O1C(C1C2=CC(O)=C(C(O)=C2)CC=C(C)C)C3=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3</smiles> is 6-(4-{3-[3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]oxiran-2-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C1=CC(=CC=C1O)O</smiles> is a benzenediol comprising benzene core carrying two hydroxy substituents para to each other. It has a role as a cofactor, a carcinogenic agent, an Escherichia coli metabolite, a human xenobiotic metabolite, a skin lightening agent, an antioxidant and a mouse metabolite. It is a benzenediol and a member of hydroquinones.
The molecule <smiles>NCCC(N)C(O)=O</smiles> is A diamino acid that is butyric acid in which a hydrogen at position 2 and a hydrogen at position 4 are replaced by amino groups. Its functional parent is butyric acid. It is also related to or classified as gamma-amino acid, diamino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide that is a pentadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannopyranosyl linear tetrasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide.
The molecule <smiles>CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO</smiles> is (2S,3S)-1-acetyl-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@H](N)(C(=O)O)CCN</smiles> is A 2,4-diaminobutyric acid that has R-configuration. It has the role of bacterial metabolite. Its functional parent is butyric acid. It is also related to or classified as 2,4-diaminobutyric acid .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by a (1->2) glycosidic linkage. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-glucose and a N-acetyl-alpha-D-glucosamine.
The molecule <smiles>C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O</smiles> is a 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has a role as a plant metabolite. It is a 4-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a conjugate acid of a 3-dehydroshikimate.
The molecule <smiles>CC1CCC2=CC=CC=C2C1=O</smiles> is A member of the class of tetralins that is tetralin in which the hydrogens at positions 1 and 2 are replaced by oxo and methyl groups, respectively. It is also related to or classified as tetralins, aromatic ketone.
The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C)CC2=CC=CC=C2)C)/C)=O)CC(C)C)C</smiles> is [Asp3, ADMAdda5, Dhb7] microcystin LR. It is also related to or classified as peptide .
The molecule <smiles>CN1CCCCN2[C@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is [(8S,9S,10S)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-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>[C@@H](C(=O)O)(CCC([C@H](C(=O)O)N)O)N</smiles> is an amino dicarboxylic acid that is meso-2,6-diaminopimelic acid in which a hydrogen at position 3 has been replaced by a hydroxy group. It is a constituent of bacterial cell wall peptidoglycan. Its functional parent is meso-2,6-diaminopimelic acid. It is also related to or classified as amino dicarboxylic acid, 3-hydroxy carboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl</smiles> is a benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure. It has a role as a xenobiotic, an environmental contaminant, a diuretic and an antihypertensive agent. It is a benzothiadiazine, a sulfonamide and an organochlorine compound.
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 (6R,7R,8R)-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>OS(=O)(=O)Oc1cccc2c1ccc1ccccc21</smiles> is 1-phenanthryl hydrogen sulfate. It is a conjugate acid of 1-phenanthryl sulfate. It is also related to or classified as phenanthryl hydrogen sulfate.
The molecule <smiles>CC1(C2=CC=CC=C2N(C1=O)CC[NH+]3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C</smiles> is an ammonium ion resulting from the protonation of the piperidinyl nitrogen of LY-310762. It is a conjugate acid of a LY-310762.
The molecule <smiles>[H][C@@]12C=C(COC(C)=O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)C(C)CC)[C@@]2([H])C1(C)C</smiles> is A phorbol ester that is 12-deoxyphorbol in which the hydroxy groups at positions 13 and 20 have been converted to their  respective 2-methylbutanoate and acetate esters. It has the role of plant metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as acetate ester . It is also related to or classified as butyrate ester . It is also related to or classified as phorbol ester.
The molecule <smiles>CC(=C[C@@H]1C[C@H](CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23S)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tirucallane triterpenoid and a member of oxolanes.
The molecule <smiles>CC[NH+](CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O</smiles> is an organic cation obtained by protonation of the tertiary amino group of amodiaquine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amodiaquine.
The molecule <smiles>C(=O)([C@@H]([NH3+])CCS(C)(=O)=O)[O-]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of methionine sulfone; major miscrospecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is a branched amino pentasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C=C2[C@@H](C[C@H](OC(=O)C)[C@@](C2)(C=C)C)[C@]3([C@H]1[C@@]4(C(=O)OC([C@H]3OC(=O)C)[C@H]4OC(=O)C)C)C</smiles> is Chenopodolin B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F</smiles> is an organofluorine compound that is 5-fluorocytosine substituted at the 1 position by a 2-(hydroxymethyl)-1,3-oxathiolan-5-yl group (2R,5S configuration). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a pyrimidone, an organofluorine compound, a monothioacetal and a nucleoside analogue.
The molecule <smiles>OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an alpha-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It is also related to or classified as alpha-D-galactoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC3=C(OC2=O)C=C(C(=C3)/C=C/OC)C)C(O)=O</smiles> is 3,4,5-trihydroxy-6-({6-[(E)-2-methoxyethenyl]-7-methyl-2-oxo-2H-chromen-3-yl}oxy)oxane-2-carboxylic acid.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1</smiles> is the spiroketal resulting from the formal condensation of 4-tert-butylcyclohexanone with 3-[ethyl(propyl)amino]propane-1,2-diol. An inhibitor of ergosterol synthesis, it is a broad spectrum agricultural fungicide used particularly against powdery mildew in the production of cereals, bananas and grapes. It has the role of xenobiotic. It has the role of environmental contaminant. It has the role of sterol biosynthesis inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as dioxolane, tertiary amino compound, spiroketal.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid obtained by protonation of the amino group of sphinganine. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of sphinganine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>C(CC(=O)C(=O)[O-])C=O</smiles> is the conjugate base of 2,5-dioxopentanoic acid; major species at pH 7.3. It is a conjugate base of a 2,5-dioxopentanoic acid.
The molecule <smiles>O1C(OC2C(O)C(NC)C(OC)C(C2N)O)C(N)CCC1CN</smiles> is Fortimicin KE. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C(CCN)CCN</smiles> is an alkane-alpha,omega-diamine comprising a straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distinctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. It is also found in plants such as soyabean. It has a role as a plant metabolite, a Daphnia magna metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a cadaverine(2+).
The molecule <smiles>CCCNC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-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>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC=C)C=C([C@@H]([C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)C)CCCC2</smiles> is 18-methyltacrolimu. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)CO</smiles> is 4-[4-[(2S,3R)-1-acetyl-6-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CC1=C(C(=O)[C@@H]2[C@@]([C@H]1/C=C/C3=CC(=O)OC3)(CCCC2(C)C)C)O</smiles> is a labdane diterpenoid that is 7,11,13-labdatrien-16,15-olide substituted by a hydroxy group at position 7 and an oxo group at position 6. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). It has a role as a metabolite and an antineoplastic agent. It is a labdane diterpenoid, a butenolide, an enol, an enone and a member of octahydronaphthalenes.
The molecule <smiles>O=C1OC(=CC2=C1C[C@@H]3[C@]4(C=CC(=O)C([C@@H]4[C@@H](C[C@]3(O2)C)OC(=O)C)(C)C)C)C</smiles> is Asperversin G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9R,10R)-16-benzamido-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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylethanolamine 37:3 in which the acyl groups at positions 1 and 2 are specified as nonadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl, respectively.
The molecule <smiles>CC1([C@@H](NC(S1)(C)C)C(=O)O)C</smiles> is a thiazolidinemonocarboxylic acid having the carboxy group at the 4-position and four additional methyl substituents at positions 2, 2, 5 and 5. It has a role as an allergen.
The molecule <smiles>NCCCC[C@H](N)C(N)=O</smiles> is the amino acid amide formed from L-lysine. It is also related to or classified as amino acid amide, L-lysine derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@H]8[C@H]([C@@H]([C@H](O[C@@H]8OC[C@@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@H](OC([C@@H]([C@H]1O)NC(=O)C)O)CO)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)CO)CO)O)CO)O)O)O)O</smiles> is a branched amino oligosaccharide that is a nonadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear octasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc2c(OC)c3ccoc3nc12</smiles> is Glycoperine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is used as the plasma stain in trichrome techniques. It has a role as a histological dye. It contains a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.
The molecule <smiles>CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC</smiles> is a member of the class of acridines that is acridine substituted by a chloro group at position 6, a methoxy group at position 2 and a [5-(diethylamino)pentan-2-yl]nitrilo group at position 9. It has a role as an antimalarial and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member of acridines, an organochlorine compound, an aromatic ether and a tertiary amino compound. It derives from a hydride of an acridine.
The molecule <smiles>O=C1C=C(OC)C2=C(O)C3=C(O)C=C(OC3=C(C2=C1)[C@@H]4C(=O)NC(C4)=O)C</smiles> is (R)-10-(3-succinimidyl)-TMC-256A1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.