The molecule <smiles>C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45</smiles> is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a vasodilator agent. It is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of an ajmalicine(1+).


The molecule <smiles>ClCCCl</smiles> <smiles>ClCCCl</smiles> is A member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2. It has the role of mutagen . It has the role of non-polar solvent . It has the role of hepatotoxic agent . It is also related to or classified as chloroethanes .


The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCCCCCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-hexadecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>C(CC[NH3+])CC(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation obtained by protonation of both amino groups of lysine. It is a conjugate acid of a lysinium(1+).


The molecule <smiles>CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)OC)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 8, a methoxy group at position 3 and a methyl group at position 6. It has been isolated from Microdiplodia species. It has a role as a metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.


The molecule <smiles>CC(C)(C)C(/C(=C\\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O</smiles> is a member of the class of triazoles that is 1,2,4-triazole which is substituted at position 1 by a 1-(p-chlorophenyl)-3-hydroxy-4,4-dimethylpent-1-en-2-yl group. It is a member of monochlorobenzenes, a secondary alcohol and a member of triazoles.


The molecule <smiles>C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(CCC(=O)O)O)C</smiles> is a steroid acid, a monocarboxylic acid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a canrenoate.


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(SCCNC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(SCCNC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)=O)C)[H])C)O)[H])C</smiles> is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-choloyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-)  .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C(CCCC)O)[O-]</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C(CCCC)O)[O-]</smiles> is A HETE anion that is the conjugate base of 16-HETE, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HETE anion .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.


The molecule <smiles>CC(=C)[C@H]1CCC(=CC1)CO</smiles> is a perillyl alcohol in which the chiral centre has S configuration. It is an enantiomer of a (R)-(+)-perillyl alcohol.


The molecule <smiles>C1=CC2=C(C=C1Cl)[N+](=NC(=N2)N3C=CN=C3)[O-]</smiles> is a member of the class of benzotriazines that is 1,2,4-benzotriazine 1-oxide which is substituted by chlorine at position 7 and by a 1H-imidazol-1-yl group at position 3. A fungicide, it is used as a seed treatment for control of seed-borne Pyrenophora graminea and Pyrenophora teres in barley. It has a role as an antifungal agrochemical. It is a member of benzotriazines, a N-oxide, an organochlorine compound, a member of imidazoles and an imidazole fungicide.


The molecule <smiles>COC(=O)CCCN</smiles> <smiles>COC(=O)CCCN</smiles> is A methyl ester resulting from the formal condensation of gamma-aminobutyric acid with methanol. Its functional parent is gamma-aminobutyric acid . It is also related to or classified as methyl ester  . It is also related to or classified as amino-acid ester , primary amino compound .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](O3)CO)CO)N</smiles> is a nucleoside analogue found in Bacillus megaterium in which an adenine moiety is attached to position 2 of a of an oxetane ring which is substituted at positions 3 and 4 by hydroxymethyl groups. It has a role as a bacterial metabolite, an antibacterial agent and an anti-HIV agent. It is a member of oxetanes, a nucleoside analogue, a primary alcohol and a diol. It derives from an adenine.


The molecule <smiles>CNCCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O</smiles> is a tryptamine alkaloid that is N-methyltryptamine carrying an additional phosphoryloxy substituent at position 4. It has a role as a hallucinogen and a fungal metabolite. It is an organic phosphate, a tryptamine alkaloid and a secondary amino compound. It derives from a tryptamine. It is a conjugate acid of a baeocystin(1-).


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)/C=C/C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has a role as a metabolite. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-).


The molecule <smiles>CCCCCCCCCCCCOS(O)(=O)=O</smiles> <smiles>CCCCCCCCCCCCOS(O)(=O)=O</smiles> is dodecyl hydrogen sulfate. It is a conjugate acid of dodecyl sulfate . It is also related to or classified as alkyl sulfate .


The molecule <smiles>O1C(OC=2C=3OC=CC3C=C4C2OC(=O)C=C4)C(O)C(O)C(O)C1</smiles> <smiles>O1C(OC=2C=3OC=CC3C=C4C2OC(=O)C=C4)C(O)C(O)C(O)C1</smiles> is Xanthotoxol arabinoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


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)CNC</smiles> <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)CNC</smiles> is N-[(3R,9R,10S)-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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC2=CC=CC=C2OC1C3=CC=CC=C3</smiles> is the simplest member of the class of flavans that is chromane substituted by a phenyl group at position 2.


The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(O)=O)C(=O)O)[C@@H]([C@@H]1O)O)P(O)(=O)O</smiles> <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(O)=O)C(=O)O)[C@@H]([C@@H]1O)O)P(O)(=O)O</smiles> is A pyridine nucleotide having 3,5-dicarboxypyridine as the nucleobase. Its functional parent is nicotinic acid D-ribonucleotide . It is a conjugate acid of pyridinium-3,5-biscarboxylate mononucleotide(3-) . It is also related to or classified as nucleoside 5'-monophosphate  . It is also related to or classified as pyridine nucleotide .


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=NC=C4</smiles> <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=NC=C4</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C</smiles> is a carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3' with R-stereochemistry. It derives from a hydride of a (6'R)-beta,epsilon-carotene.


The molecule <smiles>[O-]C(=O)[C@H](CCS(=N)(=O)C)[NH3+]</smiles> <smiles>[O-]C(=O)[C@H](CCS(=N)(=O)C)[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-methionine sulfoximine; major miscrospecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@@]([C@H]4C([O-])=O)([C@@H](C(C)C)C)C)C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@@]([C@H]4C([O-])=O)([C@@H](C(C)C)C)C)C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as glycoside  . It is also related to or classified as carboxylic acid anion  . It is also related to or classified as triterpenoid  .


The molecule <smiles>O=C1C(C#CC(=C)CC/C=C(/C(=O)O)\C)=C[C@@H](OC(=O)C)[C@@H]([C@H]1OC(=O)/C(=C/CCC(C#CC=2C(=O)[C@H]3O[C@H]3[C@@H](C2)OC(=O)C)=C)/C)O</smiles> <smiles>O=C1C(C#CC(=C)CC/C=C(/C(=O)O)\C)=C[C@@H](OC(=O)C)[C@@H]([C@H]1OC(=O)/C(=C/CCC(C#CC=2C(=O)[C@H]3O[C@H]3[C@@H](C2)OC(=O)C)=C)/C)O</smiles> is Tricholomenyn C. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)CO)OCCCCCN)NC(C)=O</smiles> <smiles>O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)CO)OCCCCCN)NC(C)=O</smiles> is A linear trisaccharide derivative consisting of N-acetyl-alpha-D-glucosamine, alpha-L-rhamnose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2) and (1->4) with the N-acetylgalactosamine residue linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>CC(C/[N+](=N/C(C(O)=O)=C)/[O-])C</smiles> <smiles>CC(C/[N+](=N/C(C(O)=O)=C)/[O-])C</smiles> is an azoxy compound that is acrylic acid in which the olefinic hydrogen at position 2 has been replaced by an isobutyl-ONN-azoxy group. It has the role of antimicrobial agent . It has the role of bacterial metabolite . Its functional parent is acrylic acid . It is also related to or classified as azoxy compound , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C</smiles> is an aporphine alkaloid that is (S)-corytuberine in which the nitrogen has been quaternised by an additional methyl group. It has a role as a plant metabolite. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a (S)-corytuberine.


The molecule <smiles>O=C(C1=C(C(CC1)(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C(O)=O)C</smiles> <smiles>O=C(C1=C(C(CC1)(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C(O)=O)C</smiles> is DACP analog of retinoic acid. It is also related to or classified as retinoid  .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC([O-])=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC([O-])=O</smiles> is the conjugate base of testolic acid; major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a C21-steroid that is 5beta-pregnane with oxo groups at positions 3 and 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-pregnane.


The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(O)C=C2O)C3=CC(O)=C(O)C=C3</smiles> <smiles>O1C(CC(=O)C2=C1C(OC)=C(O)C=C2O)C3=CC(O)=C(O)C=C3</smiles> is 8-Methoxyeriodictyol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>N[C@@H]1C[C@H](N)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> <smiles>N[C@@H]1C[C@H](N)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> is 2-deoxystreptamine 4-phosphate. Its functional parent is streptamine . It is also related to or classified as scyllo-inositol phosphate .


The molecule <smiles>CCOC(C)=O</smiles> <smiles>CCOC(C)=O</smiles> is the acetate ester formed between acetic acid and ethanol. It has the role of metabolite . It has the role of polar aprotic solvent . It has the role of Saccharomyces cerevisiae metabolite . It has the role of EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor .  It is also related to or classified as ethyl ester  . It is also related to or classified as acetate ester  . It is also related to or classified as volatile organic compound .


The molecule <smiles>COC1=CC=CC=C1[N+](=O)[O-]</smiles> is a member of the class of 2-nitroanisoles that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group. It has a role as a carcinogenic agent.


The molecule <smiles>[Cl-].Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> <smiles>[Cl-].Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin chloride that has pelargonidin as the cationic counterpart. It has the role of plant metabolite . It has the role of phytoestrogen . It is also related to or classified as anthocyanidin chloride  .


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> <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,9S,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>CC(=O)C1=C(C2=C(SN=C2S1)SCCN3CCCC3)N</smiles> <smiles>CC(=O)C1=C(C2=C(SN=C2S1)SCCN3CCCC3)N</smiles> is 1-[4-amino-3-[2-(1-pyrrolidinyl)ethylthio]-5-thieno[2,3-c]isothiazolyl]ethanone. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>O=C(COC(=O)C)CCCOC(=O)C</smiles> <smiles>O=C(COC(=O)C)CCCOC(=O)C</smiles> is Catathelasmol C. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CO)OCCCCCN)NC(C)=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> <smiles>O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CO)OCCCCCN)NC(C)=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is A branched trisaccharide derivative consisting of a disaccharide unit of beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)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[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)O)O)O)O)O)O)O)O)O</smiles> <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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)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[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)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-glucotetraose 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>CC(C(=O)N(C)C1=CC=CC=C1F)OC2=CC=C(C=C2)OC3=NC4=C(O3)C=C(C=C4)Cl</smiles> is a member of the class of 1,3-benzoxazoles that is 6-chloro-1,3-benzoxazol-2-ol in which the hydrogen of the hydroxy group at position 2 is substituted by a 4-({1-[(2-fluorophenyl)(methyl)amino]-1-oxopropan-2-yl}oxy)phenyl group. It is a member of 1,3-benzoxazoles, an organochlorine compound, an aromatic ether, a member of monofluorobenzenes and a tertiary carboxamide.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-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-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allocholic acid. It derives from an allocholic acid. It is a conjugate acid of an allocholoyl-CoA(4-).


The molecule <smiles>CC1=N[C@@H](CCN1)C(O)=O</smiles> <smiles>CC1=N[C@@H](CCN1)C(O)=O</smiles> is A carboxamidine heterocycle obtained by formal condensation of (2S)-2,4-diaminobutanoic acid with acetic acid. It has the role of osmolyte . It is a conjugate acid of ectoinate .  It is also related to or classified as carboxamidine  . It is also related to or classified as 1,4,5,6-tetrahydropyrimidines  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>OC(=O)COc1ccc(Cl)c(Cl)c1</smiles> <smiles>OC(=O)COc1ccc(Cl)c(Cl)c1</smiles> is A chlorophenoxyacetic acid that is phenoxyacetic acid in which the hydrogens at positions 3 and 4 of the phenyl group are replaced by chlorines. It has the role of phenoxy herbicide . It is also related to or classified as chlorophenoxyacetic acid .


The molecule <smiles>O=C(C(CC1=C(OC)C(=C(O)C=C1CC)C)C)CC(O)CC</smiles> <smiles>O=C(C(CC1=C(OC)C(=C(O)C=C1CC)C)C)CC(O)CC</smiles> is Maristachone C. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[Cl-].[N+](CCCl)(C)(C)C</smiles> <smiles>[Cl-].[N+](CCCl)(C)(C)C</smiles> is an organic chloride salt comprising equal numbers of chlormequat and chloride ions. A gibberellin biosynthesis inhibitor, it is used as a plant growth retardant to produce plants with sturdier, thicker stalks, facilitating the havesting of ornamental flowers and cereal crops. It has the role of agrochemical . It has the role of plant growth retardant . It is also related to or classified as quaternary ammonium salt , organic chloride salt .


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(O2)O)O)O)O)O)O)O</smiles> is a glycosylxylose consisting of a beta-D-glucopyranose residue and a D-xylopyranose residue joined in sequence by a (1->5) glycosidic bond. It derives from a beta-D-glucose and a D-xylofuranose.


The molecule <smiles>[NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O</smiles> <smiles>[NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .


The molecule <smiles>O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CO)OCCCCCN)NC(C)=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O</smiles> <smiles>O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CO)OCCCCCN)NC(C)=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O</smiles> is A branched tetrasaccharide derivative consisting of a linear trisaccharide unit of beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide derivative .


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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)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[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)OCCN)O)O)O)O)O)O)O)O</smiles> <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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)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[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)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-glucotetraose 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->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>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-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>CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C</smiles> is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a 3-(p-tert-butylphenyl)-2-methylpropyl group.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-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>CCCCC(C(=O)O)N</smiles> is an alpha-amino acid that is caproic acid substituted by an amino group at position 2. It derives from a hexanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)CC(=O)O</smiles> is a long-chain fatty acid that is icosanoic acid in which the hydrogens at the beta-position are replaced by an oxo group. It is a 3-oxo monocarboxylic acid and a long-chain fatty acid. It derives from an icosanoic acid.


The molecule <smiles>CC(C)[C@H](Br)C(=O)NC(N)=O</smiles> <smiles>CC(C)[C@H](Br)C(=O)NC(N)=O</smiles> is A 2-bromo-N-carbamoyl-3-methylbutanamide that has S configuration. It is also related to or classified as 2-bromo-N-carbamoyl-3-methylbutanamide  .


The molecule <smiles>OC1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C#N)CC1</smiles> <smiles>OC1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C#N)CC1</smiles> is A member of the class of  phenothiazines that is 10H-phenothiazine substituted by a 3-(4-hydroxypiperidin-1-yl)propyl group at the nitrogen atom and a carbonitrile group at position 2. Periciazine is a first generation antipsychotic. It has the role of sedative . It has the role of adrenergic antagonist . It has the role of first generation antipsychotic . It is also related to or classified as nitrile  . It is also related to or classified as phenothiazines , hydroxypiperidine .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2C)C4=CC=C(OC)C=C4)C)CO[C@@H]5OCC(O)([C@@H]5O)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2C)C4=CC=C(OC)C=C4)C)CO[C@@H]5OCC(O)([C@@H]5O)CO</smiles> is Matteucinol 7-O-beta-D-apiofuranosyl(1->6)-beta-D-glucopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C2=C(C=C(C3=C(O)C(CC=C(C)C)=C(O)C=C3)C1=O)C=CC(O)=C2CC=C(C)C</smiles> <smiles>O1C2=C(C=C(C3=C(O)C(CC=C(C)C)=C(O)C=C3)C1=O)C=CC(O)=C2CC=C(C)C</smiles> is Licocoumarin A. It is also related to or classified as organic hydroxy compound , isoflavonoid .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)C</smiles> is A hydroxy seco-steroid that is calciol which carries hydroxy groups at positions 1S and 24R. It is a vitamin D3 analog which is used for the treatment of psoriasis vulgaris in adults, especially on the scalp. It has the role of vitamin D receptor agonist . It has the role of antineoplastic agent . It has the role of antipsoriatic . Its functional parent is calciol . It is also related to or classified as secondary alcohol  . It is also related to or classified as seco-cholestane , D3 vitamins , hydroxy seco-steroid .


The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCC(CC)O</smiles> <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCC(CC)O</smiles> is A leukotriene anion that is the conjugate base of 18-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as leukotriene anion .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O</smiles> is a cardenolide glycoside in which the parent structure gitoxigenin is glycosylated at the 3beta-hydroxy group by beta-D-digitalose. It derives from a gitoxigenin.


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)COP(O)(=O)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)COP(O)(=O)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</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. Its functional parent is alpha-D-mannose 6-phosphate . Its functional parent is alpha-D-Manp-(1->2)-alpha-D-Manp . It is also related to or classified as disaccharide phosphate .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)C)OCCCCCN)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)C)OCCCCCN)O</smiles> is A linear trisaccharide derivative consisting of beta-D-galactose, alpha-D-galactose and beta-L-rhamnose residues linked sequentially (1->2) and (1->3) with the rhamnose residue linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C#N</smiles> <smiles>C#N</smiles> is A one-carbon compound consisting of a methine group triple bonded to a nitrogen atom. It has the role of poison . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of cyanide . It is also related to or classified as hydracid  . It is also related to or classified as one-carbon compound .


The molecule <smiles>O=C1O[C@@H](C[C@H]2[C@]1([C@@H]3[C@@H](CCCC3)C=C2C)C)CC</smiles> <smiles>O=C1O[C@@H](C[C@H]2[C@]1([C@@H]3[C@@H](CCCC3)C=C2C)C)CC</smiles> is PI-200. 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)N)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC</smiles> is (3S,9R,10R)-16-amino-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C(=O)[O-]</smiles> is an amidobenzoate that is the conjugate base of 4-acetamidobenzoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-acetamidobenzoic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)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)O)O)CO)CO)O)CO)O)O)O</smiles> is a branched pentasaccharide comprising a linear chain of alpha-L-fucosyl, beta-D-glucosaminyl, beta-D-galactosyl and alpha-D-glucose residues linked sequentially (1->4), (1->3) and (1->4), to the glucosaminyl residue of which is also linked (1->3) an alpha-D-galactosyl residue.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CNC</smiles> is 4-(dimethylamino)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(NC(C1=CC=C(C=C1C)C)C2=CC=CC=C2)CC3=CC=C(C=C3)OCC4=C(ON=C4C)C</smiles> <smiles>O=C(NC(C1=CC=C(C=C1C)C)C2=CC=CC=C2)CC3=CC=C(C=C3)OCC4=C(ON=C4C)C</smiles> is tMP920 is a highly potent and selective RORgt antagonist. TMP920 inhibits RORgt binding to the SRC1 peptide. It is also related to or classified as organic molecular entity .


The molecule <smiles>N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O</smiles> <smiles>N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O</smiles> is A beta-D-glucosaminyl-(1->4)-D-glucosamine having beta-configuration at the reducing end anomeric centre. It is also related to or classified as beta-D-glucosaminyl-(1->4)-D-glucosamine  .


The molecule <smiles>O1C23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> is Gibberellin A70. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is 7,8-dihydroneopterin 3'-phosphate. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is 7,8-dihydroneopterin . It is a conjugate acid of 7,8-dihydroneopterin 3'-phosphate(2-) . It is also related to or classified as neopterins , pterin phosphate , dihydropterin .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-glutamine. It derives from a L-glutamic acid and a L-glutamine.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[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> <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[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 nonasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an alpha-L-Fuc residue attached via an alpha-(1->6)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino nonasaccharide .


The molecule <smiles>C1(=CNC2=C1C=CC(=C2)Cl)C[C@H](C(=O)[O-])[NH3+]</smiles> <smiles>C1(=CNC2=C1C=CC(=C2)Cl)C[C@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6-chloro-D-tryptophan; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>S1C(=CC(=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)Cl</smiles> <smiles>S1C(=CC(=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)Cl</smiles> is A member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and p-chlorophenyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has the role of acaricide . It has the role of insecticide . It is also related to or classified as thiophenes , monochlorobenzenes .


The molecule <smiles>O=C1C(N[C@@H]2O[C@H]([C@H](OC)[C@H]([C@H]2OC)O)C)=CC(=O)C3=C1C=C4C(=O)C5(O)C6=C(O)C(=C(C)C=C6C[C@@H](C5(C(C4=C3O)=O)OC)O)C(=O)OC</smiles> <smiles>O=C1C(N[C@@H]2O[C@H]([C@H](OC)[C@H]([C@H]2OC)O)C)=CC(=O)C3=C1C=C4C(=O)C5(O)C6=C(O)C(=C(C)C=C6C[C@@H](C5(C(C4=C3O)=O)OC)O)C(=O)OC</smiles> is Sf2446a2. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC[C@@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O)O</smiles> is an icosanoid anion that is the conjugate base of (18S)-resolvin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, an icosanoid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (18S)-resolvin E1.


The molecule <smiles>O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)CO)C4=C(O)C=C(O)C=C4)C5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C(=C(O)C=C5)CC=C(C)C</smiles> <smiles>O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)CO)C4=C(O)C=C(O)C=C4)C5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C(=C(O)C=C5)CC=C(C)C</smiles> is 6-{6-[6-(2,4-dihydroxyphenyl)-2-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-4-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]-3-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy}-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>P(=O)([O-])(OC1=CC=CC=C1)[O-]</smiles> <smiles>P(=O)([O-])(OC1=CC=CC=C1)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as aryl phosphate .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])N</smiles> is the L-enantiomer of tryptophanate. It has a role as an animal metabolite and a plant metabolite. It is a tryptophanate and a L-alpha-amino acid anion. It is a conjugate base of a L-tryptophan. It is an enantiomer of a D-tryptophanate.


The molecule <smiles>O1C([C@H](OC(=O)CC(O)=O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)C</smiles> <smiles>O1C([C@H](OC(=O)CC(O)=O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)C</smiles> is Larycitrin 3-(4''-malonylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> <smiles>O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a hydroxy group. A fungicide used to control a variety of infections including blight on potatoes, leaf spot on sugar beet and alternaria blight on carrots. It has the role of acaricide . It has the role of antifungal agrochemical . Its functional parent is triphenylstannane . It is also related to or classified as hydroxides , organotin compound .


The molecule <smiles>N[C@@H](CCCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCC(O)=O)C(O)=O</smiles> is the L-enantiomer of 2-aminoadipic acid. It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is adipic acid . It is a conjugate acid of L-2-aminoadipate(2-) . It is a conjugate acid of L-2-aminoadipate(1-) . It is also related to or classified as 2-aminoadipic acid  .


The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@@H](O[C@@H]5O[C@H]([C@H](NC)[C@@H]([C@H]5O)O[C@@H]6O[C@@H]([C@H](O)[C@@H]([C@@H]6O)O)CO)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC)C=C7O)O)C(=O)N[C@@H](C(=O)O)C</smiles> <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@@H](O[C@@H]5O[C@H]([C@H](NC)[C@@H]([C@H]5O)O[C@@H]6O[C@@H]([C@H](O)[C@@H]([C@@H]6O)O)CO)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC)C=C7O)O)C(=O)N[C@@H](C(=O)O)C</smiles> is Pradimicin L. 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](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\C=C\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside. Its functional parent is pelargonidin . It is a conjugate acid of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine . It is also related to or classified as anthocyanin cation  .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-chloro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1([C@H]([C@H]2[C@@H](O1)OC3=C2C(=C(C=C3)C(=O)/C=C/C4=CC=CC=C4)O)O)C</smiles> is a member of the class of chalcones isolated from Tephrosia purpurea and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of phenols, a secondary alcohol, a cyclic ether and an organic heterotricyclic compound.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .


The molecule <smiles>ClC(Cl)C(=O)NC(C(C1=CC=C(NC(=O)C)C=C1)C=2C3=C(C=CC=C3)NC2)CO</smiles> <smiles>ClC(Cl)C(=O)NC(C(C1=CC=C(NC(=O)C)C=C1)C=2C3=C(C=CC=C3)NC2)CO</smiles> is N-{1-[4-(acetylamino)phenyl]-3-hydroxy-1-(1H-indol-3-yl)propan-2-yl}-2,2-dichloroacetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)CCCCCN</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)CCCCCN</smiles> is A linear tetrasaccharide derivative consisting of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose and beta-D-glucose residues linked sequentially (1->2), (1->3) and (1->4), with the glucose residue linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>C([C@H](NC(CC[C@H](N)C(=O)O)=O)C(O)=O)S[C@H](\C=C\C=C\C=C/C/C=C\CCCCC)[C@@H](O)CCCC(=O)O</smiles> <smiles>C([C@H](NC(CC[C@H](N)C(=O)O)=O)C(O)=O)S[C@H](\C=C\C=C\C=C/C/C=C\CCCCC)[C@@H](O)CCCC(=O)O</smiles> is A leukotriene composed of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid having (5S)-hydroxy and (6R)-(L-gamma-glutamyl-L-cystein-S-yl) substituents. It has the role of human metabolite . Its functional parent is icosa-7,9,11,14-tetraenoic acid . It is a conjugate acid of leukotriene F4(2-) . It is also related to or classified as organic sulfide  . It is also related to or classified as leukotriene  . It is also related to or classified as dipeptide  .


The molecule <smiles>C1=C[C@H]([C@H](C(=C1)/C=C/C(=O)O)O)O</smiles> is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid. It is a conjugate acid of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate. It is an enantiomer of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid.


The molecule <smiles>[Sm]</smiles> <smiles>[Sm]</smiles> is samarium atom. It is also related to or classified as lanthanoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide that is D-mannopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranosyl derivative. Its functional parent is beta-D-galactose . Its functional parent is beta-D-mannose . It is also related to or classified as disaccharide  .


The molecule <smiles>CCCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)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](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising an octanoyl 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 lipopeptide and a polypeptide.


The molecule <smiles>O=C1[C@@H]([C@@H](CC1)CC(O)=O)C/C=C\C(O)C</smiles> <smiles>O=C1[C@@H]([C@@H](CC1)CC(O)=O)C/C=C\C(O)C</smiles> is Epi-4'-hydroxyjasmonic acid. Its functional parent is jasmonic acid . It is also related to or classified as Jasmonate derivatives .


The molecule <smiles>CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N</smiles> is a member of the class of phenazines carrying methyl, amino and dimethylamino substituents at positions 2, 3 and 7 respectively. The free base of neutral red, which acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0. It has a role as a dye, an acid-base indicator and a two-colour indicator. It is a member of phenazines, a tertiary amino compound, a primary amino compound and an aromatic amine. It is a conjugate base of a neutral red(1+).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\\CCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 7Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>C1COCCN1S(=O)(=O)C2=NN=C(S2)NC(=O)C3=CC(=CC=C3)Br</smiles> <smiles>C1COCCN1S(=O)(=O)C2=NN=C(S2)NC(=O)C3=CC(=CC=C3)Br</smiles> is 3-bromo-N-[5-(4-morpholinylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CO)OCCCCCN)NC(C)=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O</smiles> <smiles>O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CO)OCCCCCN)NC(C)=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O</smiles> is A branched hexasaccharide derivative consisting of a linear pentasaccharide unit of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside  . It is also related to or classified as hexasaccharide derivative .


The molecule <smiles>ClC1=C(OC)C(Cl)=CC(=C1O)Cl</smiles> <smiles>ClC1=C(OC)C(Cl)=CC(=C1O)Cl</smiles> is 2,4,6-trichloro-3-methoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C([C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C([O-])=O)S[C@H](\C=C\C=C\C=C/C/C=C\CCCCC)[C@@H](O)CCCC(=O)[O-]</smiles> <smiles>C([C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C([O-])=O)S[C@H](\C=C\C=C\C=C/C/C=C\CCCCC)[C@@H](O)CCCC(=O)[O-]</smiles> is A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene F4; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion , peptide anion , leukotriene anion .


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)/C=C/C2=CC(=CC=C2)[N+](=O)[O-])NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a [(2E)-3-(3-nitrophenyl)prop-2-enoyl]- 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>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a linear tetrasaccharide unit consisting of N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and (at the reducing end) N-acetyl-alpha-D-galactosamine residues linked in sequence (1->3), (1->3) and (1->6), to the beta-galactosyl residue is linked also (1->2) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate).


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is A glycosylmannose that is D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactofuranosyl derivative. Its functional parent is D-mannopyranose . Its functional parent is beta-D-galactofuranose . It is also related to or classified as glycosylmannose .


The molecule <smiles>C12=CC=CC=C1C=C(C(O2)=O)C(=O)C</smiles> <smiles>C12=CC=CC=C1C=C(C(O2)=O)C(=O)C</smiles> is A member of the class of coumarins that is coumarin in which the hydrogen at position 3 is replaced by an acetyl group. It is also related to or classified as coumarins .


The molecule <smiles>Sc1nc2ccccc2s1</smiles> <smiles>Sc1nc2ccccc2s1</smiles> is 1,3-Benzothiazole substituted at the 2-position with a sulfanyl group. It has the role of metabolite . It has the role of carcinogenic agent .  It is also related to or classified as aryl thiol  . It is also related to or classified as benzothiazoles .


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.


The molecule <smiles>COc1cc(O)c2C(=O)O[C@H](C)Cc2c1</smiles> <smiles>COc1cc(O)c2C(=O)O[C@H](C)Cc2c1</smiles> is an optically active form of 6-methoxymellein having (R)-configuration. Its functional parent is mellein . It is also related to or classified as 6-methoxymellein  .


The molecule <smiles>[Rh]</smiles> <smiles>[Rh]</smiles> is A cobalt group element atom of atomic number 45. It is also related to or classified as cobalt group element atom .


The molecule <smiles>O=C1/C(=C\NC=2C(=O)OC(C2)C)/C(/C=C/C=C/CCC)CC=C1</smiles> <smiles>O=C1/C(=C\NC=2C(=O)OC(C2)C)/C(/C=C/C=C/CCC)CC=C1</smiles> is Peniamidienone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[Al](O[Si](O[Si](O[Al]=O)=O)=O)=O.O.O</smiles> <smiles>[Al](O[Si](O[Si](O[Al]=O)=O)=O)=O.O.O</smiles> is an aluminosilicate soft white mineral named after the hill in China (Kao-ling) from which it was mined for centuries. In its natural state kaolin is a white, soft powder consisting principally of the mineral kaolinite, and varying amounts of other minerals such as muscovite, quartz, feldspar, and anatase. It is used in the manufacture of china and porcelain and also widely used in the production of paper, rubber, paint, drying agents, and many other products. It has the role of antidiarrhoeal drug . It has the role of excipient . It is also related to or classified as aluminosilicate mineral , mixture .


The molecule <smiles>OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O</smiles> is the D-stereoisomer of  sorbofuranose. It is also related to or classified as D-sorbose  . It is also related to or classified as sorbofuranose .


The molecule <smiles>CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\\CC3=CC=CS3)/C(=O)O</smiles> is a member of the class of imidazoles and thiophenes that is an angiotensin II receptor antagonist used for the treatment of high blood pressure. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, a xenobiotic and an environmental contaminant. It is a dicarboxylic acid, a member of imidazoles and a member of thiophenes.


The molecule <smiles>CCCCCCCCCCCC=O</smiles> <smiles>CCCCCCCCCCCC=O</smiles> is A long-chain fatty aldehyde that is dodecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has the role of plant metabolite . It is also related to or classified as medium-chain fatty aldehyde  . It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as 2,3-saturated fatty aldehyde  .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(OC1)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)C(OC1)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O</smiles> is A glycosylxylose consisting of beta-D-glucopyranuronic acid and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucuronic acid . Its functional parent is D-xylopyranose . It is also related to or classified as monocarboxylic acid , glycosylxylose .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine where the 1-O-acyl group is specified as palmitoyl and the linoleoyl group has (14)C labels at the C-1 position. It has a role as an epitope. It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine and a (14)C-modified compound.


The molecule <smiles>[H][Te-][H]</smiles> <smiles>[H][Te-][H]</smiles> is dihydridotellurate(.1-). It is also related to or classified as tellurium hydride , inorganic radical anion .


The molecule <smiles>FC(F)(F)C(OC)(O)CC(OC)=O</smiles> <smiles>FC(F)(F)C(OC)(O)CC(OC)=O</smiles> is Methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC(OC)=C(O)C=C4</smiles> <smiles>OC1C=2C=3C(C(=O)C1O)=C(C=CC3C=CC2)C4=CC(OC)=C(O)C=C4</smiles> is Musanolone D. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose consisting of an alpha-D-mannopyranose residue and a D-mannopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is D-mannose . It is also related to or classified as glycosylmannose .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H](O)[C@H]1O)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H](O)[C@H]1O)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylfucose that is alpha-L-fucopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranosyl derivative. Its functional parent is beta-D-glucose . Its functional parent is alpha-L-fucose . It is also related to or classified as glycosylfucose .


The molecule <smiles>O1CCOC2=C1C=CC(=C2)C=O</smiles> <smiles>O1CCOC2=C1C=CC(=C2)C=O</smiles> is A  heteroarenecarbaldehyde in which a formyl group is located at position 6 of 2,3-dihydro-1,4-benzodioxine. It is also related to or classified as heteroarenecarbaldehyde , benzodioxine .


The molecule <smiles>CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.Cl.Cl</smiles> is a hydrochloride obtained by combining daclatasvir with two molar equivalents of hydrochloric acid. It is a potent inhibitor of nonstructural protein 5A and is used for treatment of hepatitis C. It has a role as an antiviral drug and a nonstructural protein 5A inhibitor. It contains a daclatasvir(2+).


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[OH-].[OH-].[OH-].[OH-].O=[Si]([O-])O[Si](=O)[O-].[Al+3].[Al+3]</smiles> <smiles>[OH-].[OH-].[OH-].[OH-].O=[Si]([O-])O[Si](=O)[O-].[Al+3].[Al+3]</smiles> is an aluminosilicate mineral with approximate chemical composition H2Al2Si2O8.H2O. Rocks that are rich in kaolinite are known as kaolin or china clay. It is also related to or classified as aluminosilicate mineral .


The molecule <smiles>O=C1C2=C(O)C=CC(=C2[C@@]34O[C@@H](CC[C@]3(C1)C(=O)O)OC4)O</smiles> <smiles>O=C1C2=C(O)C=CC(=C2[C@@]34O[C@@H](CC[C@]3(C1)C(=O)O)OC4)O</smiles> is (-)-cochlearol A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O([C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>O([C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A phosphatidylcholine 33:2 in which the 1- and 2-acyl groups are specified as pentadecanoyl and linoleoyl respectively. Its functional parent is linoleic acid . Its functional parent is pentadecanoic acid . It is also related to or classified as phosphatidylcholine 33:2  .


The molecule <smiles>C1C/C(=C\\C(=O)C(=O)[O-])/[C@@H]2[C@H]([C@@H]1O)O2</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a (3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid.


The molecule <smiles>COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C</smiles> <smiles>COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C</smiles> is 4-Methoxy-N-phenylbenzamide in which the hydrogen at the 2 position of the phenyl group is substituted by a 2-(1-methylpiperidin-2-yl)ethyl group. A class Ic antiarrhythmic, the hydrochloride was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has the role of anti-arrhythmia drug . It has the role of sodium channel blocker . It is also related to or classified as benzamides , piperidines .


The molecule <smiles>OC(=O)CC(N)CC</smiles> <smiles>OC(=O)CC(N)CC</smiles> is 3-Aminopentanoic acid. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN(C)CCC1=CNC2=CC=CC=C21</smiles> is a tryptamine derivative having two N-methyl substituents on the side-chain. It is a tryptamine alkaloid and a member of tryptamines. It derives from a tryptamine.


The molecule <smiles>C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt resulting form the reaction of equimolar amounts of maleic acid and ergometrine. It is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has a role as an oxytocic and a diagnostic agent. It contains an ergometrine.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H]([C@H](O)CC3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H]([C@H](O)CC3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO</smiles> is Symplocoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-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>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C5[C@]2(CC[C@H](O)C5(C)C)[H])[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C5[C@]2(CC[C@H](O)C5(C)C)[H])[H])C</smiles> is A mogroside that is mogrol in which the hydroxyl hydrogen at position 24 has been replaced by a beta-D-glucosyl residue. It has the role of plant metabolite . Its functional parent is mogrol .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside , monosaccharide derivative .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-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-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(=O)[O-])(C(=O)[O-])[NH3+]</smiles> is conjugate base of aminomalonic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of an aminomalonic acid.


The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-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>CC(C)[C@H](N)C(=O)NCC(O)=O</smiles> <smiles>CC(C)[C@H](N)C(=O)NCC(O)=O</smiles> is A dipeptide formed from L-valine and glycine residues. It has the role of metabolite . Its functional parent is glycine . Its functional parent is L-valine . It is also related to or classified as dipeptide  .


The molecule <smiles>O=C(OC)CC[C@H](CCCCCCCCC(C)C)C</smiles> <smiles>O=C(OC)CC[C@H](CCCCCCCCC(C)C)C</smiles> is methyl 4,13-dimethyltetradecanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C(=C4)C=O)O)O</smiles> is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and 2,4-dihydroxybenzaldehyde moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a polyphenol, an aromatic ketone and a dihydroxybenzaldehyde.


The molecule <smiles>C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC([O-])=O)C)[Fe-2]537)C(=C6C)CCC(=O)[O-])C([C@@]4(CC(=O)[O-])C)=O)C([C@@]2(CC([O-])=O)C)=O</smiles> <smiles>C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC([O-])=O)C)[Fe-2]537)C(=C6C)CCC(=O)[O-])C([C@@]4(CC(=O)[O-])C)=O)C([C@@]2(CC([O-])=O)C)=O</smiles> is dihydro-ferroheme d1(4-). It is also related to or classified as tetracarboxylic acid anion , cyclic tetrapyrrole anion .


The molecule <smiles>OC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(O)C(O)=C4)=C1O</smiles> <smiles>OC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(O)C(O)=C4)=C1O</smiles> is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor . It has the role of geroprotector . It has the role of antioxidant . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of food additive . It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor . It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor . It has the role of EC 2.4.1.1 (glycogen phosphorylase) inhibitor . It has the role of EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor . It has the role of EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor . It has the role of EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor . It has the role of skin lightening agent . Its functional parent is gallic acid . It is also related to or classified as lactone  .  It is also related to or classified as catechols  . It is also related to or classified as polyphenol , organic heterotetracyclic compound , cyclic ketone .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O</smiles> is a deoxygalactose derivative that is beta-D-galactose in which the hydroxy group at position2 has been replaced by an amino group. It has a role as an Escherichia coli metabolite. It is an amino sugar and a deoxygalactose derivative. It derives from a beta-D-galactose.


The molecule <smiles>O=C1C(=C(OC)C2=C(O)C3=C(O)C=C(OC3=CC2=C1)C)C4=C5OC(=CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> <smiles>O=C1C(=C(OC)C2=C(O)C3=C(O)C=C(OC3=CC2=C1)C)C4=C5OC(=CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> is 4,5-dihydroxy-7-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6-methoxy-2-methylbenzo[g]chromen-8-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1(CC(C(C(C1)=O)C(=O)CC)=O)C(=O)O</smiles> <smiles>C1(CC(C(C(C1)=O)C(=O)CC)=O)C(=O)O</smiles> is A 4-oxo monocarboxylic acid that is cyclohexanecarboxylic acid which is substituted by oxo groups at positions 3 and 5, and by a propanoyl group at position 4. A plant growth regulator, it is used (commonly as the corresponding calcium salt, known as prohexadione-calcium) as an anti-lodging agent in small-grain cereals. It has the role of plant growth regulator . It has the role of agrochemical . It has the role of gibberellin biosynthesis inhibitor . It is a conjugate acid of prohexadione(2-) . It is also related to or classified as beta-triketone , 4-oxo monocarboxylic acid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C</smiles> is a triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, isoheptadecanoyl and isopentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:2.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]-4-pyridinecarboxamide. 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(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@H](C)CO</smiles> <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-[(2R,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>C(=O)([C@@H]([NH3+])C(C)C)NCC(=O)[O-]</smiles> <smiles>C(=O)([C@@H]([NH3+])C(C)C)NCC(=O)[O-]</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Val-Gly. It has the role of metabolite . It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C(CC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)CCO</smiles> is the 20-hydroxy derivative of leukotriene B4. It has a role as a human metabolite and a mouse metabolite. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-leukotriene B4(1-).


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)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> <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)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3R,9S,10S)-16-(dimethylamino)-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-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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)S(=O)(=O)C</smiles> <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)S(=O)(=O)C</smiles> is N-[[(3S,9R,10R)-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]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)O</smiles> is a tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2. It has a role as a human xenobiotic metabolite. It derives from a hydride of an isobutane.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[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 pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 5-hydroxy position. It is a conjugate acid of pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside betaine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as rutinoside  . It is also related to or classified as anthocyanin cation  . It is also related to or classified as disaccharide derivative .


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-])O</smiles> <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-])O</smiles> is A prenylglycerol phosphate that consists of 1-phosphoglycerol having an all-trans-pentaprenyl group attached at position 3; major microspecies at pH 7.3. It is also related to or classified as prenylglycerol phosphate .


The molecule <smiles>OC1=C(C=CC=C1)C1=NC2=C(S1)C=CC=C2</smiles> <smiles>OC1=C(C=CC=C1)C1=NC2=C(S1)C=CC=C2</smiles> is A member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a 2-hydroxyphenyl group at position 2. It has the role of geroprotector . It is also related to or classified as phenols  . It is also related to or classified as benzothiazoles .


The molecule <smiles>O([C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O([C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are oleoyl. It has the role of human blood serum metabolite . It is also related to or classified as TG(14:0/18:1/18:1)  . It is also related to or classified as triacyl-sn-glycerol  .


The molecule <smiles>CC1CCC(CC1=O)C(=C)C</smiles> is a dihydrocarvone resulting from reduction of the endocyclic cyclohexene double bond. It has a role as a plant metabolite.


The molecule <smiles>CN(C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1</smiles> <smiles>CN(C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1</smiles> is A member of the class of phenanthridines that is 5,6-dihydrophenanthridine substituted at positions 2 and 6 by (N,N-dimethylglycyl)amino and oxo groups, respectively. It is a potent inhibitor of poly(ADP-ribose) polymerases PARP1 and PARP2 (IC50 of 110 nM and 86 nM, respectively) and exhibits anti-cancer, cardioprotective and neuroprotective properties. It has the role of antiatherosclerotic agent . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of cardioprotective agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary amino compound , phenanthridines .


The molecule <smiles>OC(=O)CC1(Cl)OC(=O)C=C1</smiles> <smiles>OC(=O)CC1(Cl)OC(=O)C=C1</smiles> is (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid. It is a conjugate acid of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate .  It is also related to or classified as organochlorine compound  . It is also related to or classified as 5-oxo-2-furylacetic acid .


The molecule <smiles>O=C(OC)C=1OC(CO)=CC1</smiles> <smiles>O=C(OC)C=1OC(CO)=CC1</smiles> is methyl 5-(hydroxymethyl) furan-2-carboxylate. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>COC1=C(C=C2C(NCCC2=C1)CC3=CC(=C(C=C3)O)OC)O</smiles> is an isoquinoline alkaloid consisting of aa tetrahydroisoquinoline core with 4-hydroxy-3-methoxybenzyl, methoxy and hydroxy substituents at positions 1, 6 and 7 respectively; major species at pH 7.3. It is an isoquinoline alkaloid, an isoquinolinol and a member of isoquinolines. It is a conjugate base of a nororientalinium(1+).


The molecule <smiles>OC1C(Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>OC1C(Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1</smiles> is A hexahydroxyflavanone that is the 2,3-dihydro derivative of myricetin. Its functional parent is myricetin . It is also related to or classified as 4'-hydroxyflavanones  .  It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as 3',5'-dihydroxyflavanone  . It is also related to or classified as dihydroflavonols  . It is also related to or classified as flavanonol , hexahydroxyflavanone .


The molecule <smiles>CC[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (2S)-ethylmalonic acid. It derives from an ethylmalonic acid. It is a conjugate acid of a (S)-ethylmalonyl-CoA(5-).


The molecule <smiles>O[C@H](CCCC(O)=O)/C=C\C=C\CCC(=O)C/C=C\CCCCC</smiles> <smiles>O[C@H](CCCC(O)=O)/C=C\C=C\CCC(=O)C/C=C\CCCCC</smiles> is 10,11-dihydro-12-oxo-LTB4. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>[H]O[Te](=O)O[H]</smiles> <smiles>[H]O[Te](=O)O[H]</smiles> is tellurous acid. It is a conjugate acid of hydrogentellurite . It is also related to or classified as tellurium oxoacid .


The molecule <smiles>O(O)C(CCCCCCCC(O)=O)/C=C/C=C/C/C=C\CC</smiles> <smiles>O(O)C(CCCCCCCC(O)=O)/C=C/C=C/C/C=C\CC</smiles> is 9-HpOTrE. It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as octadecatrienoic acid .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is A glycosylgalactose consisting of alpha-D-galactofuranose and D-galactopyranose joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-galactofuranose . Its functional parent is D-galactopyranose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C1=2C=CC=CC2C(=CC(C1=O)=O)S(=O)(=O)O</smiles> <smiles>C1=2C=CC=CC2C(=CC(C1=O)=O)S(=O)(=O)O</smiles> is an arenesulfonic acid that is 1,2-naphthoquinone substituted at position 4 with a sulfonic acid group. Used principally as a reagent in colorimetric determinations. It has the role of colorimetric reagent . It is also related to or classified as naphthalenone , arenesulfonic acid .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 3-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a trans-sinapic acid.


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having six prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .


The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\CCCCCCCCCCCCCC</smiles> <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\CCCCCCCCCCCCCC</smiles> is A 1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as 1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)O</smiles> is trianion of UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid arising from deprotonation of carboxylic acid and phosphate functions. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid.


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)C3CCCCC3</smiles> <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)C3CCCCC3</smiles> is N-[[(3R,9S,10R)-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]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C</smiles> is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an environmental contaminant and a xenobiotic. It is a tertiary amino compound and a pyrazolone.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a beta-L-Ara4N-lipid A that is isolated from E. coli. It has a role as an Escherichia coli metabolite. It is a beta-L-Ara4N-lipid A, a dodecanoate ester and a tetradecanoate ester. It derives from a lipid A (E. coli). It is a conjugate acid of a beta-L-Ara4N-lipid A(2-) (E. coli).


The molecule <smiles>C[C@]1(CCCN1C(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>C[C@]1(CCCN1C(=O)CN)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A tripeptide comprising of glycine, 2-methyl-L-proline, and L-glutamic acid joined in sequence by peptide linkages.  It is the first and only treatment approved by the FDA specifically indicated for Rett syndrome in adults and pediatric patients two years of age and older. It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . Its functional parent is glycine . Its functional parent is L-glutamic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .   It is also related to or classified as tripeptide  . It is also related to or classified as dicarboxylic acid , pyrrolidinecarboxamide , primary amino compound .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[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 pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position. It is a conjugate acid of pelargonidin 3-O-rutinoside betaine . It is also related to or classified as rutinoside  . It is also related to or classified as anthocyanin cation  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>C=1(C(=CC=C(C1Cl)OC=2C=CC=CC2)[N+](=O)[O-])N</smiles> <smiles>C=1(C(=CC=C(C1Cl)OC=2C=CC=CC2)[N+](=O)[O-])N</smiles> is A primary amino compound that is aniline in which the phenyl group has been substituted at positions 2, 3, and 6 by chlorine, phenoxy, and nitro groups, respectively. A protoporphyrinogen oxidase (PPO) inhibitor, it is used as a herbicide against a broad range of weeds in a wide range of crops. It has the role of carotenoid biosynthesis inhibitor . It has the role of herbicide . It has the role of agrochemical . It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor . It is also related to or classified as aromatic ether , C-nitro compound , substituted aniline , primary amino compound , monochlorobenzenes .


The molecule <smiles>O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A D-glucopyranuronic acid in which the anomeric centre has beta-configuration. It has the role of metabolite . It is a conjugate acid of beta-D-glucuronate . It is also related to or classified as D-glucopyranuronic acid  .


The molecule <smiles>CN(C)C\C=C\C(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=CC(NC2=NC=C(Cl)C(=N2)C2=CNC3=CC=CC=C23)=C1</smiles> <smiles>CN(C)C\C=C\C(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=CC(NC2=NC=C(Cl)C(=N2)C2=CNC3=CC=CC=C23)=C1</smiles> is A member of the class of indoles that is 1H-indole substituted by a 5-chloro-2-[3-(4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}benzamido)anilino]pyrimidin-4-yl group at position 3. It is a selective and potent covalent inhibitor of CDK7 that exhibits anti-proliferative effects in cancer cell lines. It has the role of antineoplastic agent . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as organochlorine compound  .  It is also related to or classified as enamide  . It is also related to or classified as benzamides , indoles , aminopyrimidine .


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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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  .