The molecule <smiles>O=C1N[C@H](C(=O)N2C1=CCC2)CC3=CC=CC=C3</smiles> <smiles>O=C1N[C@H](C(=O)N2C1=CCC2)CC3=CC=CC=C3</smiles> is Cyclo(6,7-en-Pro-L-Phe). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@@H](C(C)([C@]2([H])C=CC3=C([C@@]2(C)C1)C=C(OC(=O)C)C(C(C)C)=C3)C)OC(C)=O</smiles> <smiles>C1[C@@H](C(C)([C@]2([H])C=CC3=C([C@@]2(C)C1)C=C(OC(=O)C)C(C(C)C)=C3)C)OC(C)=O</smiles> is [(2S,4As,10aR)-6-acetyloxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthren-2-yl] acetate. It has the role of anticoronaviral agent . It is also related to or classified as diterpenoid  .


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,9R,10R)-12-[(2S)-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>O=C(CCCCCCCC(O)=O)/C=C/C=C\C/C=C\CC</smiles> <smiles>O=C(CCCCCCCC(O)=O)/C=C/C=C\C/C=C\CC</smiles> is 9-OxoOTrE. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as oxo fatty 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)S(=O)(=O)C3=CC=CC=C3</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=CC=C3</smiles> is N-[[(3S,9R,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>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@@H](CO)[C@@H](C5=C(C(=CC=C5)O)OC)O)OC</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a furofuran, a member of phenols, a primary alcohol and a secondary alcohol.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)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)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-9-[(dimethylamino)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-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(#CCC#CCCCCCCCC(O)=O)CCCCC</smiles> <smiles>C(#CCC#CCCCCCCCC(O)=O)CCCCC</smiles> is an octadecadiynoic acid having its triple bonds at positions 9 and 12. It is also related to or classified as octadecadiynoic acid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is 2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O)O</smiles> is a trisaccharide consisting of an alpha-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic linkages. It derives from a beta-cellobiose and an alpha-D-galactose.


The molecule <smiles>O=C1O[C@]23O[C@]4([C@H]1[C@@]5([C@H](C(CCC5)(C)C)CC4=O)C)CC[C@H]2[C@H](C(=O)O)[C@]6(CCCC([C@@H]6C3)(C)C)C</smiles> <smiles>O=C1O[C@]23O[C@]4([C@H]1[C@@]5([C@H](C(CCC5)(C)C)CC4=O)C)CC[C@H]2[C@H](C(=O)O)[C@]6(CCCC([C@@H]6C3)(C)C)C</smiles> is Officinalic acid. 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)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</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)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(3S,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-methylamino]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(OC2=CC(O)=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)OC(COC(C)=O)C(O)C(O)C1O</smiles> <smiles>C1(OC2=CC(O)=C3C(OC=C(C3=O)C4=CC=C(O)C=C4)=C2)OC(COC(C)=O)C(O)C(O)C1O</smiles> is 6''-O-acetylgenistin. Its functional parent is kaempferol . It is also related to or classified as 7-hydroxyflavonol  .


The molecule <smiles>S([C@@]1(N(C(=O)[C@@H](SC)NC1=O)C)C)C</smiles> <smiles>S([C@@]1(N(C(=O)[C@@H](SC)NC1=O)C)C)C</smiles> is Lasiodipline A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3alpha,17beta-diol disulfate It is a conjugate base of a 5alpha-androstane-3alpha,17beta-diol disulfate.


The molecule <smiles>O=CC=1NC(COCCC2=CC=C(O)C=C2)=CC1</smiles> <smiles>O=CC=1NC(COCCC2=CC=C(O)C=C2)=CC1</smiles> is Ilanepyrrolal. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[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)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is N-[(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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C=2C(OC(C=3C=CC(=CC3)O)=C1OC4C(O)C(O)C(C(O4)COC(CC(=O)O)=O)O)=CC(=CC2O)O</smiles> <smiles>O=C1C=2C(OC(C=3C=CC(=CC3)O)=C1OC4C(O)C(O)C(C(O4)COC(CC(=O)O)=O)O)=CC(=CC2O)O</smiles> is 6''-malonylastragalin. Its functional parent is kaempferol . It is also related to or classified as 7-hydroxyflavonol  .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying a single beta-D-galactosyl substituent at position 3. It has the role of plant metabolite . It has the role of food component . Its functional parent is cyanidin cation . It is a conjugate acid of cyanidin 3-O-beta-D-galactoside betaine . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as anthocyanin cation  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>C[C@@H](C(=O)C1=CC=CC=C1)NC</smiles> is a 2-methylamino-1-phenylpropan-1-one that has (S)-configuration. It is a conjugate base of a (S)-methcathinone(1+). It is an enantiomer of a (R)-methcathinone.


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> is 1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCC(CCCCCCO)=O)CCCCC(O)=O</smiles> <smiles>C(CCCC(CCCCCCO)=O)CCCCC(O)=O</smiles> is an omega-hydroxy-long-chain fatty acid that is hexadecanoic acid substituted by an oxo group at position 10 and by a hydroxy group at position 16. It has the role of plant metabolite . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as oxo fatty acid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)([C@H](C(=O)O)N)S</smiles> is an optically active form of penicillamine having D-configuration. Pharmaceutical form (L-form is toxic) of chelating agent used to treat heavy metal poisoning. It has a role as a chelator, an antirheumatic drug and a drug allergen. It is a penicillamine and a non-proteinogenic alpha-amino acid. It is an enantiomer of a L-penicillamine.


The molecule <smiles>O=C(N)CCCCCCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O=C(N)CCCCCCCCCCC/C=C\CCCCCCCC</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of erucic acid with ammonia. It is commonly used as a slip additive in the plastic manufacturing industry. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of mammalian metabolite . It has the role of plant metabolite . It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is erucic acid . It is also related to or classified as 13-docosenamide  .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside). Its functional parent is cyanidin cation . It is a conjugate acid of cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine . It is also related to or classified as xylosylgalactoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an 3beta-sterol that is (22E)-ergosta-5,22-diene substituted by a hydroxy group at position 3beta. It is a phytosterol found in marine algae, fish, and rapeseed oil. It has a role as an EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor, a biomarker, a human metabolite, a plant metabolite, an animal metabolite, an algal metabolite, a sterol biosynthesis inhibitor and a marine metabolite. It is an ergostanoid, a 3beta-sterol and a member of phytosterols.


The molecule <smiles>C=12C3=C(C=4C=CC=CC4C5C3O5)C=C6C1C(=C(C=C6)C)CC2</smiles> <smiles>C=12C3=C(C=4C=CC=CC4C5C3O5)C=C6C1C(=C(C=C6)C)CC2</smiles> is an organic heterohexacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position. It has the role of mutagen . Its functional parent is 3-methylcholanthrene . It is also related to or classified as epoxide  . It is also related to or classified as organic heterohexacyclic compound .


The molecule <smiles>CN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I</smiles> <smiles>CN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I</smiles> is metrizoic acid. It has the role of radioopaque medium . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CC=CC=C1)C(=O)[O-]</smiles> is an L-phenylalanine derivative obtained by trimethylation of the amino function of L-phenylalanine. It is a phenylalanine betaine and a L-phenylalanine derivative. It is an enantiomer of a D-phenylalanine betaine.


The molecule <smiles>S1SC23N([C@@H]4[C@@H](O)[C@@H](O)CC([C@@H]4C2)=O)C(C15N([C@@H]6[C@@H](O)C=CC([C@H]6C5)=O)C3=O)=O</smiles> <smiles>S1SC23N([C@@H]4[C@@H](O)[C@@H](O)CC([C@@H]4C2)=O)C(C15N([C@@H]6[C@@H](O)C=CC([C@H]6C5)=O)C3=O)=O</smiles> is Epicorazine C.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


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)CC3=CC=C(C=C3)C(=O)O</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)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(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-methylamino]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCCCCC/C=C/CC(O)=O)CCCC</smiles> <smiles>C(CCCCCCC/C=C/CC(O)=O)CCCC</smiles> is A hexadecenoic acid having a trans-double bond at the 3-position. It has the role of plant metabolite . It is also related to or classified as hexadecenoic acid .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(ccc2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(ccc2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is cyanidin 3,3',5-tri-O-glucoside. Its functional parent is cyanidin cation . It is also related to or classified as 5-hydroxyanthocyanin O-beta-D-glucoside  .


The molecule <smiles>CCCN(CCC)C[C@H]1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4</smiles> is a pyridobenzodiazepine that acts as a selective antagonist of the muscarinic acetylcholine receptors. It has a role as a muscarinic antagonist. It is a pyridobenzodiazepine, a member of ureas, a member of piperidines and a tertiary amino compound.


The molecule <smiles>[H][C@]12CCC(=O)C=C1C[C@@H](C)[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@]2(C)O</smiles> <smiles>[H][C@]12CCC(=O)C=C1C[C@@H](C)[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@]2(C)O</smiles> is an androgen that is nalandrone carrying two methyl substituents at positions 7alpha and 17. It has the role of anabolic agent . It has the role of androgen . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CN=CN=C3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CN=CN=C3)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C12=CC=CC=C1C=C3C(=C2)C=4C=CC=CC4C5C3O5</smiles> <smiles>C12=CC=CC=C1C=C3C(=C2)C=4C=CC=CC4C5C3O5</smiles> is an arene epoxide that is tetraphene which has undergone 1,2 addition of an oxygen atom to the double bond at the 5-6 position. It has the role of mutagen . It is also related to or classified as arene epoxide , organic heteropentacyclic compound .


The molecule <smiles>CO[C@H](CO)[C@@H]1[C@@H]([C@@H](C[C@@](O1)(C(=O)[O-])OCC=C)O)O</smiles> is the carbohydrate acid derivative anion formed from (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid by proton loss from the carboxy group. It is a conjugate base of an (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid.


The molecule <smiles>O=C1O[C@H](CC=CC(=O)[C@@H](O)[C@@H](CC=CC=2C1=C(O)C=C(OC)C2)O)C</smiles> <smiles>O=C1O[C@H](CC=CC(=O)[C@@H](O)[C@@H](CC=CC=2C1=C(O)C=C(OC)C2)O)C</smiles> is Cochliomycin D. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S(CC(NC(=O)C(N)C(O)C)C(O)=O)(O)(=O)=O</smiles> <smiles>S(CC(NC(=O)C(N)C(O)C)C(O)=O)(O)(=O)=O</smiles> is A dipeptide resulting from the formal condensation of the carboxy group of threonine with the amino group of cysteic acid. Its functional parent is cysteic acid . Its functional parent is threonine .  It is also related to or classified as dipeptide  . It is also related to or classified as amino sulfonic acid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=C(C=C4)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=C(C=C4)F</smiles> is 1-(4-fluorophenyl)-3-[(5S,6R,9R)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(O)CCNC(=O)CC=1C=CC=CC1</smiles> <smiles>O=C(O)CCNC(=O)CC=1C=CC=CC1</smiles> is phenylacetyl-beta-alanine. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)OS(=O)(=O)O)C(=O)O</smiles> is a member of the class of benzothiazoles that is Photinus luciferin in which the phenolic hydroxy group has been replaced by a sulfo group. Enzymatic derivative of firefly luciferin produced by luciferin sulfotransferase (LST) from luciferin with 3'-phosphoadenosine-5'-phosphosulfate (PAPS) as co-substrate. Not a substrate for firefly luciferase. Likely the in-vivo storage form of luciferin. It has a role as an animal metabolite. It is a 1,3-thiazolemonocarboxylic acid, a member of benzothiazoles, an imidothioate and an aryl sulfate. It derives from a Photinus luciferin. It is a conjugate acid of a firefly D-sulfoluciferin(2-).


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)NC3=CC=C(C=C3)F</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)NC3=CC=C(C=C3)F</smiles> is 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]-3-(4-fluorophenyl)-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]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCC4</smiles> is N-[(4S,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Cu++].[O-]S([O-])(=O)=O</smiles> <smiles>[Cu++].[O-]S([O-])(=O)=O</smiles> is A metal sulfate compound having copper(2+) as the metal ion. It has the role of sensitiser . It has the role of emetic . It has the role of fertilizer . It is also related to or classified as metal sulfate .


The molecule <smiles>[H+].CC(O)C([O-])=O.Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N</smiles> <smiles>[H+].CC(O)C([O-])=O.Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N</smiles> is milrinone lactate. It has the role of vasodilator agent . It has the role of cardiotonic drug . It has the role of platelet aggregation inhibitor . It has the role of EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor . It is also related to or classified as lactate salt .


The molecule <smiles>CCN(C1=CC=CC=C1C)C(=O)/C=C/C</smiles> is an enamide resulting from the formal condensation of crotonic acid with N-ethyl-2-methylaniline. A colourless or pale yellow oily liquid, it is used in the treatment of pruritus (itching) by producing a counter-irritation: as it evaporates from the skin, it produces a cooling effect that diverts attention away from the itching. It has also been used as an acaricide in the treatment of scabies, though more effective drugs are usually preferred. It has a role as an antipruritic drug and a scabicide. It is an enamide and a tertiary carboxamide.


The molecule <smiles>C(N[C@H](C(N[C@H](C(=O)C(NC(C)C)=O)C[C@@]1(CCNC1=O)[H])=O)CC(C)C)([C@@H](NC(OCC2=CC=CC=C2)=O)CC3=C4C(=CC=C3)C=CC=C4)=O</smiles> <smiles>C(N[C@H](C(N[C@H](C(=O)C(NC(C)C)=O)C[C@@]1(CCNC1=O)[H])=O)CC(C)C)([C@@H](NC(OCC2=CC=CC=C2)=O)CC3=C4C(=CC=C3)C=CC=C4)=O</smiles> is Benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate. It has the role of anticoronaviral agent . It is also related to or classified as dipeptide  .


The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(C1)C(=O)C</smiles> <smiles>O=C(O)C(N)CC=1C=CC=C(C1)C(=O)C</smiles> is the L-enantiomer of 3-acetylphenylalanine. It is also related to or classified as 3-acetylphenylalanine  . It is also related to or classified as L-phenylalanine derivative .


The molecule <smiles>O=C1N(O)[C@H](C(=O)N[C@H]1CCCNC(=O)/C=C(/CCO)\C)CCCN(O)C(=O)C</smiles> <smiles>O=C1N(O)[C@H](C(=O)N[C@H]1CCCNC(=O)/C=C(/CCO)\C)CCCN(O)C(=O)C</smiles> is (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-5-hydroxy-3-methylpent-2-enamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N)O</smiles> is a tripeptide composed of L-threonine, L-aspartic acid, and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine, a L-aspartic acid and a glycine.


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)CC3=CC=C(C=C3)OC</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)CC3=CC=C(C=C3)OC</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(N[C@H](C(N[C@H](\C=C\C(=O)OCC)C[C@H]1C(NCC1)=O)=O)CC2=CC=CC=C2)([C@@H](NC(=O)OCC3=CC=CC=C3)C(C)C)=O</smiles> <smiles>C(N[C@H](C(N[C@H](\C=C\C(=O)OCC)C[C@H]1C(NCC1)=O)=O)CC2=CC=CC=C2)([C@@H](NC(=O)OCC3=CC=CC=C3)C(C)C)=O</smiles> is Ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate. It has the role of anticoronaviral agent . It is also related to or classified as dipeptide  .


The molecule <smiles>O1C2=C(C(CC1(C3=CC=CC=C3)O)=O)C(=CC(=C2)O)O</smiles> <smiles>O1C2=C(C(CC1(C3=CC=CC=C3)O)=O)C(=CC(=C2)O)O</smiles> is A trihydroxyflavanone carrying the hydroxy groups at positions 2,5 and 7. It is also related to or classified as 2-hydroxyflavanones  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4R,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCNc1nc(Cl)nc(NC(C)(C)C#N)n1</smiles> <smiles>CCNc1nc(Cl)nc(NC(C)(C)C#N)n1</smiles> is A chloro-1,3,5-triazine that is 2-chloro-1,3,5-triazine substituted by an ethyl amino and a (2-cyanopropan-2-yl)amino group at positions 6 and 4 respectively. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as chloro-1,3,5-triazine , 1,3,5-triazinylamino nitrile .


The molecule <smiles>C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a beta-D-glucoside consisting of (R)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a beta-D-glucoside and a nitrile. It derives from a (R)-prunasin.


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@@]34[C@@]1(O3)[C@@H](O[C@H](C4)CC(=O)O)C</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@@]34[C@@]1(O3)[C@@H](O[C@H](C4)CC(=O)O)C</smiles> is Nanaomycin E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1C2=C(C(C[C@@]1(C3=CC=CC=C3)O)=O)C(=CC(=C2)O)O</smiles> <smiles>O1C2=C(C(C[C@@]1(C3=CC=CC=C3)O)=O)C(=CC(=C2)O)O</smiles> is A 2,5,7-trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one that has (R) configuration. It is also related to or classified as 2,5,7-trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one  .


The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3</smiles> is a furanochromone that is furo[3,2-g]chromen-5-one which is substituted at positions 4 and 7 by methoxy and methyl groups, respectively. Found in the toothpick-plant, Ammi visnaga. It has a role as a phytotoxin, an EC 1.1.1.37 (malate dehydrogenase) inhibitor, a vasodilator agent, an antihypertensive agent, an anti-inflammatory agent and a plant metabolite. It is a furanochromone, an aromatic ether and a polyketide.


The molecule <smiles>O=C(NC(C(O)C(O)CCO)CNC1=NCC(N1)C(O)(C=O)CN)CC(N)CCCN</smiles> <smiles>O=C(NC(C(O)C(O)CCO)CNC1=NCC(N1)C(O)(C=O)CN)CC(N)CCCN</smiles> is Roseothricin (H-277). Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C2=C(C(CC1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O</smiles> <smiles>O1C2=C(C(CC1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O</smiles> is A tetrahydroxyflavanone carrying the hydroxy groups at positions 2, 4', 5 and 7. It has the role of plant metabolite . It is also related to or classified as 2-hydroxyflavanones  . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an amino trisaccharide consisting of two alpha-D-mannopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp.


The molecule <smiles>C1=CC=CC(C[C@@H](C[C@@H]([C@@H](NC(=O)COC=2C(=CC=CC2C)C)CC3=CC=CC=C3)O)NC(=O)[C@H](C(C)C)N4CCCNC4=O)=C1.[C@H](CC1=CC=CC=C1)(C[C@@H]([C@H](CC2=CC=CC=C2)NC(OCC3=CN=CS3)=O)O)NC([C@@H](NC(N(CC=4N=C(C(C)C)SC4)C)=O)C(C)C)=O</smiles> <smiles>C1=CC=CC(C[C@@H](C[C@@H]([C@@H](NC(=O)COC=2C(=CC=CC2C)C)CC3=CC=CC=C3)O)NC(=O)[C@H](C(C)C)N4CCCNC4=O)=C1.[C@H](CC1=CC=CC=C1)(C[C@@H]([C@H](CC2=CC=CC=C2)NC(OCC3=CN=CS3)=O)O)NC([C@@H](NC(N(CC=4N=C(C(C)C)SC4)C)=O)C(C)C)=O</smiles> is A mixture containing lopinavir and ritonavir. It is a prescription medicine that is used with other antiretroviral medicines to treat Human Immunodeficiency Virus-1 (HIV-1) infection in adults and children 14 days of age and older. It has the role of anticoronaviral agent . It has the role of HIV protease inhibitor . It has the role of antiviral drug . It is also related to or classified as mixture .


The molecule <smiles>O1C2=C(C(C[C@@]1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O</smiles> <smiles>O1C2=C(C(C[C@@]1(C3=CC=C(C=C3)O)O)=O)C(=CC(=C2)O)O</smiles> is A 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one that has (R) configuration. It has the role of plant metabolite . Its functional parent is (R)-naringenin . It is also related to or classified as 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one  .


The molecule <smiles>[Cl-].CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C</smiles> <smiles>[Cl-].CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C</smiles> is the hydrochloride salt of metipranolol. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of antiglaucoma drug . It is also related to or classified as organic chloride salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).


The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O</smiles> <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O</smiles> is A second-generation cephalosporin antibiotic having N(1)-methyltetrazol-5-ylthiomethyl, {[(cyanomethyl)sulfanyl]acetyl}amino and methoxy side-groups at positions 3, 7beta and 7alpha respectively of the parent cephem bicyclic structure. It has the role of antibacterial drug . It is a conjugate acid of cefmetazole(1-) . It is also related to or classified as cephalosporin  .


The molecule <smiles>O1C2=C(C(CC1(C3=CC(=C(C=C3)O)O)O)=O)C(=CC(=C2)O)O</smiles> <smiles>O1C2=C(C(CC1(C3=CC(=C(C=C3)O)O)O)=O)C(=CC(=C2)O)O</smiles> is A pentahydroxyflavanone carrying the hydroxy groups at positions 2,3', 4', 5 and 7. It is also related to or classified as 2-hydroxyflavanones  . It is also related to or classified as pentahydroxyflavanone  .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3CCOCC3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3CCOCC3)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(O)C1=NC=C(O)C=C1</smiles> <smiles>O=C(O)C1=NC=C(O)C=C1</smiles> is 5-hydroxypicolinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)C</smiles> is a glycosyloxyflavone that is 5,3',4'-trihydroxyflavone substituted by a beta-D-glucopyranosyloxy group at position 3 and a 2'',2''-dimethylpyrano ring fused across positions 7 and 8. Isolated from the leaves of Salix matsudana, it acts as a cyclooxygenase 2 inhibitor. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It is an extended flavonoid, a glycosyloxyflavone, a trihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative and a pyranochromane.


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-[[(3S,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-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4S,7R,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C2=C(C(C[C@@]1(C3=CC(=C(C=C3)O)O)O)=O)C(=CC(=C2)O)O</smiles> <smiles>O1C2=C(C(C[C@@]1(C3=CC(=C(C=C3)O)O)O)=O)C(=CC(=C2)O)O</smiles> is A 2-(3,4-dihydroxyphenyl)-2,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one that has (R) configuration. It is also related to or classified as 2-(3,4-dihydroxyphenyl)-2,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one  .


The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(C1)CC=C</smiles> <smiles>O=C(O)C(N)CC=1C=CC=C(C1)CC=C</smiles> is an L-phenylalanine derivative that is L-phenylalanine substituted by an allyl group at position 3 of the phenyl ring. It is also related to or classified as alkenylbenzene , L-phenylalanine derivative .


The molecule <smiles>CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)N</smiles> is a sphingoid that is the 3-keto analogue of sphingosine. It is an amino alcohol, an enone, a beta-hydroxy ketone and a sphingoid. It derives from a sphing-4-enine and a sphingosine.


The molecule <smiles>O=C(O)CCCCCCC=[C@@]=CC#CC#CCCC</smiles> <smiles>O=C(O)CCCCCCC=[C@@]=CC#CC#CCCC</smiles> is Phomallenic acid B. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(CCO)C)\C)=C(C)C=CC1</smiles> <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(CCO)C)\C)=C(C)C=CC1</smiles> is A retinoid that is all-trans-3,4-didehydroretinol in which the double bond alpha- to the the terminal hydroxy group has been reduced to a single bond. Its functional parent is all-trans-3,4-didehydroretinol . It is also related to or classified as primary alcohol  . It is also related to or classified as retinoid  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)C(F)(F)F</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)C(F)(F)F</smiles> is A fatty acid derivative that is arachidonic acid in which the OH part of the carboxy group has been replaced by a trifluoromethyl group. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor . Its functional parent is arachidonic acid . It is also related to or classified as ketone  . It is also related to or classified as organofluorine compound  . It is also related to or classified as fatty acid derivative , olefinic compound .


The molecule <smiles>CN(C1=CC=CC(=C1F)C(=O)NC2=C(C=C(C=C2Br)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F)C(=O)C3=CC=CC=C3</smiles> is a benzamide obtained by formal condensation of the carboxy group of 3-[benzoyl(methyl)amino]-2-fluorobenzoic acid with the amino group of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline. An insecticide that exhibits high larvicidal activity against Spodoptera litura and is effective against pests with resistance to cyclodienes and fipronil It has a role as an agrochemical and a GABA antagonist. It is a member of benzamides, a member of monofluorobenzenes, an organofluorine insecticide, a member of bromobenzenes and a member of (trifluoromethyl)benzenes.


The molecule <smiles>BrCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> <smiles>BrCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Bromosalinosporamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen 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,9S,10S)-16-amino-12-[(2R)-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>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)NC3=CC=CC4=CC=CC=C43</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)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3R,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-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.O</smiles> is a hydrate, which is the hemihydrate form of the (S)-(-) (more active) enantiomer of timolol. It has a role as an antihypertensive agent, an anti-arrhythmia drug, a beta-adrenergic antagonist and an antiglaucoma drug. It contains a (S)-timolol (anhydrous).


The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H](C2)O)C(=O)O</smiles> <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H](C2)O)C(=O)O</smiles> is Squalestatin H1. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C</smiles> is N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(C=C2C(=C1)C(=CC=N2)NCCCCNC3=NC(=C(C(=N3)C)C(=O)OCC)C4=C(C=CC=C4)[N+](=O)[O-])Cl</smiles> <smiles>C1=C(C=C2C(=C1)C(=CC=N2)NCCCCNC3=NC(=C(C(=N3)C)C(=O)OCC)C4=C(C=CC=C4)[N+](=O)[O-])Cl</smiles> is Ethyl 2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-methyl-6-(2-nitrophenyl)pyrimidine-5-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as pyrimidines .


The molecule <smiles>Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N</smiles> <smiles>Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N</smiles> is A member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. It has the role of vasodilator agent . It has the role of cardiotonic drug . It has the role of platelet aggregation inhibitor . It has the role of EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as pyridone , bipyridines .


The molecule <smiles>CSCC[C@H](C(=O)O)N</smiles> is an optically active form of methionine having D-configuration. It is a methionine and a D-alpha-amino acid. It is a conjugate base of a D-methioninium. It is a conjugate acid of a D-methioninate. It is an enantiomer of a L-methionine. It is a tautomer of a D-methionine zwitterion.


The molecule <smiles>O=C(O[C@@H](C[C@@H](O)CC(=O)O)CCCCC)C[C@H](OC(=O)C)C[C@H](OC(=O)C[C@H](O)C[C@H](O)CCCCC)CCCCC</smiles> <smiles>O=C(O[C@@H](C[C@@H](O)CC(=O)O)CCCCC)C[C@H](OC(=O)C)C[C@H](OC(=O)C[C@H](O)C[C@H](O)CCCCC)CCCCC</smiles> is Halymecin C. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 4-fluoro-N-[(4S,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5S,6S,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl</smiles> <smiles>ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl</smiles> is mirex. It has the role of persistent organic pollutant .  It is also related to or classified as chlorocarbon  . It is also related to or classified as organochlorine insecticide .


The molecule <smiles>OC#N</smiles> <smiles>OC#N</smiles> is cyanic acid. It is a conjugate acid of cyanate . It is also related to or classified as pseudohalogen oxoacid , one-carbon compound .


The molecule <smiles>C1COP(=O)(NC1OO)N(CCCl)CCCl</smiles> is a phosphorodiamide that is the active metabolite of the nitrogen mustard cyclophosphamide. It has potent antineoplastic and immunosuppressive properties. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent, a metabolite and a drug allergen. It is a phosphorodiamide, a nitrogen mustard, a peroxol and an organochlorine compound.


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](C)C[C@H]2C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](C)C[C@H]2C</smiles> is Tanzawaic acid B. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[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=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,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-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr</smiles> <smiles>O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr</smiles> is Mitobronitol. It is also related to or classified as alcohol  . It is also related to or classified as organobromine compound  .


The molecule <smiles>C[C@]12CC[C@@H]([C@@H]1C[C@@H]([C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)O)C(C)(C)O</smiles> is a hopanoid that is hopane substituted by hydroxy groups at positions 3, 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a tetrol and a pentacyclic triterpenoid.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O</smiles> <smiles>C[C@@H]1O[C@@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O</smiles> is A pyranonaphthoquinone antibiotic from strain OS-3966 of Streptomyces rosa var. notoensis. It has the role of bacterial metabolite .   It is also related to or classified as benzoisochromanequinone  . It is also related to or classified as monocarboxylic acid , p-quinones , organooxygen heterocyclic antibiotic .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCCCC)O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,10E,12S,14Z)-12-hydroxyicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>O=C1C=2OC([C@H]3CCC(=C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C(C=C)(CO)C)C)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3CCC(=C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C(C=C)(CO)C)C)(C)C</smiles> is JBIR-80. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[NH+]=C(N)NCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is the zwitterionic form of N(omega)-methyl-L-arginine in which the imino nitrogen has been protonated. It is a conjugate acid of a N(omega)-methyl-L-arginine zwitterion.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> is N-[(5R,6S,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)CCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O</smiles> is a glycoside that consists of six beta-D-glucose residues all linked sequentially (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It has a role as an epitope. It is a glycoside, a hexasaccharide derivative and a methyl ester.


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-[[(3S,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>C=1(SC(=NN1)CC)N2C(CSC2C3=C(F)C=CC=C3F)=O</smiles> <smiles>C=1(SC(=NN1)CC)N2C(CSC2C3=C(F)C=CC=C3F)=O</smiles> is 2-(2,6-Difluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as organofluorine compound  .


The molecule <smiles>COS(=O)(=O)C</smiles> is a methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol. It has a role as an alkylating agent, a genotoxin, a carcinogenic agent, a mutagen and an apoptosis inducer.


The molecule <smiles>O1[C@@H]([C@H](O)[C@@H]([C@H]([C@@H]1OP(=O)([O-])OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)O)O)C([O-])=O</smiles> <smiles>O1[C@@H]([C@H](O)[C@@H]([C@H]([C@@H]1OP(=O)([O-])OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)O)O)C([O-])=O</smiles> is A monocarboxylic acid anion and organophosphate oxoanion resulting from the deprotonation of both the carboxy group and the phosphate group of ditrans,polycis-dodecaprenyl phosphate-GalA. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O</smiles> <smiles>CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O</smiles> is A member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. It has the role of ferroptosis inhibitor . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as primary alcohol  . It is also related to or classified as acetylenic compound  .


The molecule <smiles>C1=CC(=C(C=C1/C=C\\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a stilbenoid that is cis-3,5,3',4'-tetrahydroxystilbene substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a cis-3,5,3',4'-tetrahydroxystilbene.


The molecule <smiles>O=CC1(O)C(OC2OC(C(O)C(C2N)O)CO)C(OC3C(O)C(O)C(N=C(N)N)C(C3N=C(N)N)O)OC1C</smiles> <smiles>O=CC1(O)C(OC2OC(C(O)C(C2N)O)CO)C(OC3C(O)C(O)C(N=C(N)N)C(C3N=C(N)N)O)OC1C</smiles> is N-demethylstreptomycin. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


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


The molecule <smiles>[H][C@@]1(CC[C@H](C)[C@@]2([H])CCC(=C)C=C12)[C@@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@H](C)[C@@]2([H])CCC(=C)C=C12)[C@@H](C)CCC=C(C)C</smiles> is elisabethatriene.  It is also related to or classified as diterpene  . It is also related to or classified as octahydronaphthalenes .


The molecule <smiles>NC(=O)\C=C\c1ccc(o1)[N+]([O-])=O</smiles> <smiles>NC(=O)\C=C\c1ccc(o1)[N+]([O-])=O</smiles> is 3-(5-nitro-2-furyl)acrylamide. It is also related to or classified as primary carboxamide  . It is also related to or classified as acrylamides , furans , C-nitro compound .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)C</smiles> is an N-acetyl-L-amino acid that is L-isoleucine in which one of the nitrogens attached to the nitrogen is replaced by an acetyl group. It is a N-acetyl-L-amino acid, a L-isoleucine derivative and a N-acetylisoleucine. It is a conjugate acid of a N-acetyl-L-isoleucinate.


The molecule <smiles>O1C(OC2C(O)C(O)C(N)CC2N)C(O)C(NC)C(C1)(O)C</smiles> <smiles>O1C(OC2C(O)C(O)C(N)CC2N)C(O)C(NC)C(C1)(O)C</smiles> is Garamine. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(O)CC=1N=C(SC1)N2C(=CC3=C2CCC(C3)C(C)(C)CC)C=4C=CC=CC4</smiles> <smiles>O=C(O)CC=1N=C(SC1)N2C(=CC3=C2CCC(C3)C(C)(C)CC)C=4C=CC=CC4</smiles> is A member of the class of indoles that is 4,5,6,7-tetrahydro-1H-indole substituted by 4-(carboxymethyl)-1,3-thiazol-2-yl, phenyl, and 2-methylbutan-2-yl groups at positions 1, 2 and 5, respectively. It is an experimental compound used for the treatment of proximal spinal muscular atrophy. It is also related to or classified as benzenes , indoles , monocarboxylic acid , 1,3-thiazoles .


The molecule <smiles>O=S(=O)(O)OC1=CC=C(N)C=C1</smiles> <smiles>O=S(=O)(O)OC1=CC=C(N)C=C1</smiles> is 4-aminophenyl hydrogen sulfate. It is also related to or classified as sulfonamide  . It is also related to or classified as aryl sulfate .


The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)[O-])O)O)O)C(=O)[O-])O)O</smiles> is a carbohydrate acid anion arising from deprotonation of both carboxy groups of 4-(alpha-D-galactopyranuronosyl)-D-galactopyranuronic acid; major species at pH 7.3. It is a carbohydrate acid anion, a dicarboxylic acid dianion and a digalacturonate. It is a conjugate base of an alpha-D-GalpA-(1->4)-D-GalpA.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4OS(=O)(=O)O)C)OS(=O)(=O)O</smiles> is an androstane sulfate that is 5alpha-androstan-3beta,17alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17alpha-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17alpha-diol disulfate anion and a 5alpha-androstane-3beta,17alpha-diol disulfate(2-).


The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N/C1=C\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c(CCC(O)=O)c1CC(O)=O</smiles> <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N/C1=C\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c(CCC(O)=O)c1CC(O)=O</smiles> is the first intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which one methyl group has been introduced at position 2 of the tetrapyrrole framework. It is a conjugate acid of precorrin-1(8-) . It is also related to or classified as precorrin .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O</smiles> is a linear amino pentasaccharide comprising a (1->4), (1->3), (1->4), (1->3) sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


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)CN(C)CC3CCCCC3</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)CN(C)CC3CCCCC3</smiles> is N-[(3S,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]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S([C@@]12N(C(=O)C(=C)N(C1=O)C)[C@@H]3[C@@H](O)C=CC=C3C2)C</smiles> <smiles>S([C@@]12N(C(=O)C(=C)N(C1=O)C)[C@@H]3[C@@H](O)C=CC=C3C2)C</smiles> is Bis(dethio)-10a-methylthio-3a-deoxy-3,3a-didehydrogliotoxin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)CO)CO)CO)O)O</smiles> is a trisaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a trisaccharide derivative.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[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)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C(=O)C2=C(NC(=O)N2)NC1=O</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1-methylurate anion.


The molecule <smiles>[H]C(CCN(C)C)=C1c2ccccc2COc2ccccc12</smiles> <smiles>[H]C(CCN(C)C)=C1c2ccccc2COc2ccccc12</smiles> is A dibenzooxepine that is 6,11-dihydrodibenzo[b,e]oxepine substituted by a 3-(dimethylamino)propylidene group at position 11. It is used as an  antidepressant drug. It has the role of antidepressant . It is also related to or classified as dibenzooxepine , tertiary amino compound .


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt prepared from equimolar amounts of (R)-miconazole and nitric acid. It contains a (R)-miconazole. It is an enantiomer of a (S)-miconazole nitrate.


The molecule <smiles>CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN</smiles> <smiles>CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN</smiles> is an acyclic desferrioxamine that is butanedioic acid in which one of the carboxy groups undergoes formal condensation with the primary amino group of N-(5-aminopentyl)-N-hydroxyacetamide and the second carboxy group undergoes formal condensation with the hydroxyamino group of N(1)-(5-aminopentyl)-N(1)-hydroxy-N(4)-[5-(hydroxyamino)pentyl]butanediamide. It is a siderophore native to Streptomyces pilosus biosynthesised by the DesABCD enzyme cluster as a high affinity Fe(III) chelator. It has the role of ferroptosis inhibitor . It has the role of siderophore . It has the role of iron chelator . It has the role of bacterial metabolite . It is a conjugate acid of desferrioxamine B(3-) . It is also related to or classified as acyclic desferrioxamine .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)=C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)=C</smiles> is A triterpene consisting of hopane having a C=C double bond at the 22(29)-position. It is also related to or classified as triterpene  .


The molecule <smiles>[H]C12C(=O)CC3(C)C([H])(CCC3(O)C(=O)C)C2([H])CCC4([H])CC(=O)CCC14C</smiles> <smiles>[H]C12C(=O)CC3(C)C([H])(CCC3(O)C(=O)C)C2([H])CCC4([H])CC(=O)CCC14C</smiles> is A C21-steroid that is 5alpha-pregnane substituted by an alpha-hydroxy groups at position 17 and oxo groups at positions 3, 11 and 20. It is also related to or classified as 17alpha-hydroxy-C21-steroid  .


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(CC[C@H]6[C@H]5CC[C@H]7[C@@]6(CC[C@H](C7)O)C)C</smiles> is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lithocholic acid. It has a role as a human metabolite. It derives from a lithocholic acid. It is a conjugate acid of a lithocholyl-CoA(4-).


The molecule <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CC[C@@H]([C@]5([H])CC4)C(=C)C)C)C)C)[H])C)[H])(C)C)C</smiles> <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CC[C@@H]([C@]5([H])CC4)C(=C)C)C)C)C)[H])C)[H])(C)C)C</smiles> is A hopanoid that consists of hop-22(29)-ene carrying an additional methyl substituent at the 2beta-position. It has the role of bacterial metabolite . Its functional parent is hop-22(29)-ene .  It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>[H]C(=O)C([H])=C([H])CCCCC</smiles> <smiles>[H]C(=O)C([H])=C([H])CCCCC</smiles> is an enal consisting of oct-2-ene having an oxo group at the 1-position. It is also related to or classified as n-alk-2-enal  . It is also related to or classified as monounsaturated fatty aldehyde .


The molecule <smiles>CCCCCCCC(=O)OC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)CN</smiles> is a 28-membered appetite-stimulating polypeptide consisting of Gly, Ser, Ser(octanoyl), Phe, Leu, Ser, Pro, Glu, His, Gln, Arg, Val, Gln, Gln, Arg, Lys, Glu, Ser, Lys, Lys, Pro, Pro, Ala, Lys, Leu, Gln, Pro and Arg residues joined in sequence. The O-n-octanoylation of the side-chain hydroxy group of serine-3 (Ser3) is essential for ghrelin's activity. It has a role as an appetite enhancer, an apoptosis inducer, an antineoplastic agent, an antiatherogenic agent and a human metabolite. It is a polypeptide and a peptide hormone.


The molecule <smiles>C[C@H](N)C(=O)N[C@@H](C)C(O)=O</smiles> <smiles>C[C@H](N)C(=O)N[C@@H](C)C(O)=O</smiles> is A dipeptide consisting of two L-alanine units joined by a peptide linkage. It has the role of Mycoplasma genitalium metabolite . Its functional parent is L-alanine . It is also related to or classified as dipeptide  .


The molecule <smiles>[H]C12CCC3([H])C([H])(C(=O)CC4(C)C3([H])CCC4(O)C(=O)C)C2(C)CCC(O)C1</smiles> <smiles>[H]C12CCC3([H])C([H])(C(=O)CC4(C)C3([H])CCC4(O)C(=O)C)C2(C)CCC(O)C1</smiles> is A C21-steroid that is 5alpha-pregnane substituted by two alpha-hydroxy groups at position 3 and 17 and oxo groups at positions 11 and 20. It is also related to or classified as 17alpha-hydroxy-C21-steroid  . It is also related to or classified as 3alpha-hydroxy steroid  .  It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>[CH+]1C=CC=C1</smiles> <smiles>[CH+]1C=CC=C1</smiles> is an organic cation obtained by abstraction of a hydride (H(-)) from the methylene group of cyclopentadiene. It is also related to or classified as organic cation .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)O)C)C(=O)[O-]</smiles> is a steroid acid anion that is the conjugate base of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid.


The molecule <smiles>OC(=O)C(=O)CC1=CNC2=CC=C(O)C=C12</smiles> <smiles>OC(=O)C(=O)CC1=CNC2=CC=C(O)C=C12</smiles> is A hydroxyindole that is indole substituted by a 2-carboxy-2-oxoethyl group at position 2 and a hydroxy group at position 5. It has the role of rat metabolite . Its functional parent is pyruvic acid . It is a conjugate acid of 3-(5-hydroxyindol-3-yl)pyruvate .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as indol-3-yl carboxylic acid , hydroxyindoles .


The molecule <smiles>c1cc2cc3ccc([nH]3)c3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3</smiles> <smiles>c1cc2cc3ccc([nH]3)c3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3</smiles> is A cyclic pentapyrrole where the five pyrrole units are joined at their 2- and 5-positions via four methine linkages and one direct 2-5'-linkage. It is also related to or classified as sapphyrins .


The molecule <smiles>CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4</smiles> is a member of the class of triazolobenzodiazepines that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine carrying methyl, phenyl and chloro substituents at positions 1, 6 and 8 respectively. Alprazolam is only found in individuals that have taken this drug. It has a role as an anxiolytic drug, an anticonvulsant, a muscle relaxant, a sedative, a GABA agonist and a xenobiotic. It is a triazolobenzodiazepine and an organochlorine compound.


The molecule <smiles>NC(=[NH2+])NCCS([O-])=O</smiles> <smiles>NC(=[NH2+])NCCS([O-])=O</smiles> is zwitterionic form of hypotaurocyamine having an anionic sulfinate group and a protonated guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>CC(C)(COP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C</smiles> <smiles>CC(C)(COP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C</smiles> is (R)-carnitinyl-CoA betaine. It is a conjugate acid of (R)-carnitinyl-CoA(3-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as ammonium betaine .


The molecule <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of 2-cis,6-cis-farnesyl diphosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=C1NC(C(=O)NC1CC(C)C)C(C)CC</smiles> <smiles>O=C1NC(C(=O)NC1CC(C)C)C(C)CC</smiles> is cyclo(L-isoleucyl-L-leucyl). It is also related to or classified as 2,5-diketopiperazines  .  It is also related to or classified as dipeptide  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glucosyl phosphate in which an alpha-D-galactosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of an alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate(2-).


The molecule <smiles>C1=CC=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 2-hydroxyphenyl group. It has a role as a mouse metabolite. It is a glucosiduronic acid and a member of phenols. It derives from a catechol. It is a conjugate acid of a catechol beta-D-glucuronide(1-).


The molecule <smiles>CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is 5'-acetylphosphoadenosine. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 5'-acylphosphoadenosine .


The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO</smiles> <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A beta-D-glucosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has the role of marine metabolite . Its functional parent is docosanoic acid . Its functional parent is sphinga-4E,14Z-dienine . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>CC(C)N(C(=O)c1ccc(C)cc1)c1cc(sc1C(O)=O)-c1ccccc1</smiles> <smiles>CC(C)N(C(=O)c1ccc(C)cc1)c1cc(sc1C(O)=O)-c1ccccc1</smiles> is an amido thiophene-2-carboxylic acid derivative used as an inhibitor of HCV (Hepatitis C Virus) RNA polymerase. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as thiophenes .


The molecule <smiles>C1C[NH2+][C@H]([C@H]1O)C(=O)[O-]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of cis-3-hydroxy-D-proline; major species at pH 7.3 It is a tautomer of a cis-3-hydroxy-D-proline.


The molecule <smiles>OC(=O)C#CC(O)=O</smiles> <smiles>OC(=O)C#CC(O)=O</smiles> is an acetylenic compound that is acetylene in which the hydrogens are replaced by carboxy groups. It is a conjugate acid of acetylenedicarboxylate(1-) .  It is also related to or classified as acetylenic compound  . It is also related to or classified as C4-dicarboxylic acid .


The molecule <smiles>CNC(=O)OC1=CC=CC2=CC=CC=C21</smiles> is a carbamate ester obtained by the formal condensation of 1-naphthol with methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical and a plant growth retardant. It is a carbamate ester and a member of naphthalenes. It derives from a methylcarbamic acid and a 1-naphthol.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3)[C@H](C)CCCC(C)C</smiles> is 4alpha-methylcholest-8-en-3beta-ol. It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .


The molecule <smiles>C(F)(Cl)(Cl)Cl</smiles> is a one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom. It has a role as a refrigerant and an environmental contaminant. It is a halomethane and a chlorofluorocarbon.


The molecule <smiles>[H][C@]12C[C@]34[C@H](C(=O)OC)[C@@]5([H])C[C@]([H])(N1C\C5=C\C)[C@]3(NC1=C4C=CC=C1)O2</smiles> <smiles>[H][C@]12C[C@]34[C@H](C(=O)OC)[C@@]5([H])C[C@]([H])(N1C\C5=C\C)[C@]3(NC1=C4C=CC=C1)O2</smiles> is A natural product with formula C20H22N2O3 that is the member of the akuammiline family of alkaloids, first isolated in 1965 from the leaves of Alstonia scholaris. It has the role of analgesic . It has the role of antitussive . It has the role of anti-asthmatic agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as polycyclic ether , organic heteropentacyclic compound , alkaloid ester , indole alkaloid .


The molecule <smiles>ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O</smiles> <smiles>ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O</smiles> is A member of the class of 1,4-benzoquiones that is 1,4-benzoquinone in which all four hydrogens are substituted by chlorines. It has the role of metabolite . It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>[Cl-].FC=1C=CC=CC1CC2=C3C=CC(OC)=C(OC)C3=C[N+]4=C2C5=CC=6OCOC6C=C5CC4</smiles> <smiles>[Cl-].FC=1C=CC=CC1CC2=C3C=CC(OC)=C(OC)C3=C[N+]4=C2C5=CC=6OCOC6C=C5CC4</smiles> is kRN2 is a selective inhibitor of nuclear factor of activated T cells (NFAT5), with an IC50 of 100 nM. KRN2 has potential to treat NFAT5-mediated Chronic Arthritis. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\CC/C=C\\CCCC(=O)O</smiles> is a polyunsaturated fatty acid that is hexacosanoic acid carrying double bonds at positions 5 and 9 respectively (the 5Z,9Z-isomer). It is a polyunsaturated fatty acid, a straight-chain fatty acid, a very long-chain fatty acid and an olefinic fatty acid.


The molecule <smiles>CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (2R,4S,5S,7s)-9-butyl-7-hydroxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, an epoxide, a quaternary ammonium ion and a tropane alkaloid.


The molecule <smiles>CCCc1oc(CCC(O)=O)c(C(O)=O)c1C</smiles> <smiles>CCCc1oc(CCC(O)=O)c(C(O)=O)c1C</smiles> is A furoic acid that is furan-3-carboxylic acid substituted by a methyl group at position 4, a propyl group at position 5 and a 2-carboxyethyl group at position 2. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases. It has the role of uremic toxin . It has the role of human metabolite . It is a conjugate acid of 3-carboxy-4-methyl-5-propyl-2-furanpropionate(2-) . It is a conjugate acid of 3-carboxy-4-methyl-5-propyl-2-furanpropanoate . It is also related to or classified as dicarboxylic acid , furoic acid .


The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO</smiles> <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A galactosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has the role of marine metabolite . Its functional parent is icosanoic acid . Its functional parent is sphinga-4E,14Z-dienine . It is also related to or classified as galactosylceramide  .


The molecule <smiles>C1=CC(=C(C=C1C(=O)O)NCCCN)O</smiles> is a monohydroxybenzoic acid that is 3-amino-4-hydroxybenzoic acid in which one of the hydrogens attached to the amino group has been replaced by a 3-aminopropyl group. Derivative of aminohydroxybenzoic acid, a novel and abundant metabolite found in Acinetobacter baylyi ADP1 grown on quinate carbon source. It has a role as a bacterial metabolite. It is a primary amino compound, a secondary amino compound and a monohydroxybenzoic acid. It derives from a 3-amino-4-hydroxybenzoic acid.


The molecule <smiles>COC1=CC2=C(CNCC2)C=C1OC</smiles> <smiles>COC1=CC2=C(CNCC2)C=C1OC</smiles> is an isoquinoline that is 1,2,3,4-tetrahydroisoquinoline substituted by methoxy groups at positions 6 and 7. It has the role of plant metabolite . Its functional parent is norsalsolinol . It is also related to or classified as isoquinoline alkaloid , isoquinolines , aromatic ether , diether .


The molecule <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CC[C@@H]([C@]5([H])CC4)C(C)(C)O)C)C)C)[H])C)[H])(C)C)C</smiles> <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CC[C@@H]([C@]5([H])CC4)C(C)(C)O)C)C)C)[H])C)[H])(C)C)C</smiles> is A hopanoid that consists of hopan-22-ol carrying an additional methyl substituent at the 2beta-position. It has the role of bacterial metabolite . Its functional parent is hopan-22-ol .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>Clc1cccc(Cl)c1</smiles> <smiles>Clc1cccc(Cl)c1</smiles> is A dichlorobenzene carrying chloro substituents at positions 1 and 3. It is also related to or classified as dichlorobenzene  .


The molecule <smiles>COC1=C(C=C(C=C1Cl)Cl)Cl</smiles> is a monomethoxybenzene that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a methoxy group. It is a monomethoxybenzene and a trichlorobenzene.


The molecule <smiles>NC(CP(O)(O)=O)C(O)=O</smiles> <smiles>NC(CP(O)(O)=O)C(O)=O</smiles> is A non-proteinogenc alpha-amino acid that is alanine in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It has the role of metabotropic glutamate receptor antagonist . It has the role of human metabolite . It is also related to or classified as alanine derivative , phosphonic acids , non-proteinogenic alpha-amino acid .


The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCCCCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO</smiles> <smiles>[C@H]([C@@H](/C=C/CCCCCCCCCCC)O)(NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A beta-D-glucosyl-(1<->1')-N-acylhexadecasphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has the role of marine metabolite . Its functional parent is docosanoic acid . It is also related to or classified as beta-D-glucosyl-(1<->1')-N-acylhexadecasphingosine  .


The molecule <smiles>CC(CCC=C(C)C)CCOC(=O)C</smiles> is a monoterpenoid that is the acetate ester of citronellol. It has been isolated from Citrus hystrix. It has a role as a plant metabolite. It is an acetate ester and a monoterpenoid. It derives from a citronellol.


The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C\OC1OC(=O)C(C)=C1</smiles> <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C\OC1OC(=O)C(C)=C1</smiles> is A gamma-lactone that is furan-2(5H)-one which is substituted by a methyl group at position 3 and by a [(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxy group at position 5. It has the role of plant hormone . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic acetal .


The molecule <smiles>O(C1=C(O)C(OC)=CC(O)=C1)C</smiles> <smiles>O(C1=C(O)C(OC)=CC(O)=C1)C</smiles> is 1,4-dihydroxy-2,6-dimethoxybenzene. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[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)OC(=O)C)O)C)C)O)O</smiles> is a steroid saponin that consists of oleandrigenin having a digitoxosyl residue attached at position 3. It is a cardenolide glycoside, a digitoxoside, a steroid ester, a monosaccharide derivative and a steroid saponin.


The molecule <smiles>N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O</smiles> <smiles>N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O</smiles> is the predominant form of mammalian vasopressin (antidiuretic hormone). It is a nonapeptide containing an arginine at residue 8 and two disulfide-linked cysteines at residues of 1 and 6. It has the role of cardiovascular drug . It has the role of hematologic agent . It has the role of mitogen . It is also related to or classified as vasopressin  .


The molecule <smiles>C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F</smiles> is an organofluorine compound that is haloperidol in which the hydroxy group has been eliminated with the introduction of a double bond in the piperidine ring, and the 4-chlorophenyl group has been replaced by a benzimidazol-2-on-1-yl group. It is used in the management of chemotherapy-induced nausea and vomiting, and in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon. It has a role as an antiemetic, a dopaminergic antagonist, a first generation antipsychotic and an anaesthesia adjuvant. It is a member of benzimidazoles, an organofluorine compound and an aromatic ketone.


The molecule <smiles>CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> <smiles>CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram. It has the role of antidepressant . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile  .


The molecule <smiles>C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O</smiles> is a ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a member of benzoins and a secondary alpha-hydroxy ketone.


The molecule <smiles>COC1=CC=C2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@H]1O5</smiles> <smiles>COC1=CC=C2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@H]1O5</smiles> is A morphinane alkaloid with formula C18H19NO3. It is the major metabolite of thebaine. It has the role of opioid analgesic . It has the role of bacterial xenobiotic metabolite .  It is also related to or classified as ether  . It is also related to or classified as morphinane alkaloid , organic hydroxy compound , organic heteropentacyclic compound , tertiary amino compound .


The molecule <smiles>Oc1cccc2CCCCc12</smiles> <smiles>Oc1cccc2CCCCc12</smiles> is 1-naphthol hydrogenated at C-5, -6, -7 and -8. It is also related to or classified as tetralins .


The molecule <smiles>CSCCCCCC[C@@H](C(=O)[O-])N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxytetrahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-tetrahomomethionine.


The molecule <smiles>O=C(O)CCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N(C)C(C(=O)NC(C(=O)N)CCOC)CC(C)C)C(C)C)CC1=CC=C(O)C=C1)CCCCN)CC(=O)O</smiles> <smiles>O=C(O)CCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N(C)C(C(=O)NC(C(=O)N)CCOC)CC(C)C)C(C)C)CC1=CC=C(O)C=C1)CCCCN)CC(=O)O</smiles> is eB1002 is a selective NK2R agonist. EB1002 significantly raises the expression levels of mitochondrial biosynthesis-related genes (like PGC-1alpha) in obese mice, indicating that it promotes energy expenditure by boosting mitochondrial activity. EB1002 also increases the insulin sensitivity and improves glycolipid metabolism of the mice. EB1002 is promising for research of obesity and type 2 diabetes. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 sphinganine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d20:0/2-OH-24:0).


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O</smiles> is A glycopeptide that is N-propionyl-L-alanyl-D-alpha-glutamine in which the pro-R hydrogen of the propionyl group has been replaced by the oxygen at position 3 of 2-acetamido-2-deoxy-beta-D-glucopyranose. A peptidoglycan constituent of both Gram-positive and Gram-negative bacteria. It has the role of immunological adjuvant . It is a conjugate acid of N-acetyl-beta-D-muramoyl-L-alanyl-D-isoglutamine(1-) . It is also related to or classified as glycopeptide  .


The molecule <smiles>O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> <smiles>O(C[C@H](COP([O-])(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is 1-oleoyl-sn-glycero-3-phospho-(3'-oleoyl-1'-sn-glycerol)(1-). Its functional parent is oleate . It is also related to or classified as (R,S)-2,2'-lysobisphophatidate(1-)  .


The molecule <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO</smiles> <smiles>[C@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(NC(CCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO</smiles> is A beta-D-glucosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has the role of marine metabolite . Its functional parent is icosanoic acid . Its functional parent is sphinga-4E,14Z-dienine . It is also related to or classified as beta-D-glucosylceramide  .


The molecule <smiles>CC1=C(C)C(=O)C(C)=C(C)C1=O</smiles> <smiles>CC1=C(C)C(=O)C(C)=C(C)C1=O</smiles> is A member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which all four hydrogens are substituted by methyl groups. It is also related to or classified as 1,4-benzoquinones  .


The molecule <smiles>C1CC(=O)[C@]23[C@]([C@@H]1O)(O2)C(=O)C(=CC34OC5=CC=CC6=C5C(=CC=C6)O4)Cl</smiles> is an organic molecular entity and a member of naphthalenes. It has a role as an antifungal agent and a fungal metabolite.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O</smiles> is dianion of sn-3-O-(geranylgeranyl)glycerol 1-phosphate arising from deprotonation of the phosphate OH groups. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>NC(C(O)=O)C(=O)CCC(O)=O</smiles> <smiles>NC(C(O)=O)C(=O)CCC(O)=O</smiles> is A 1,6-dicarboxylic acid compound having an amino substituent at the 2-position and an oxo substituent at the 3-position. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is adipic acid . It is also related to or classified as oxo dicarboxylic acid , amino dicarboxylic acid .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)(C)O</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)(C)O</smiles> is A hopanoid that is hopane substituted by a hydroxy group at position 22. It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as hopanoid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>C1=2C=CC=CC2N=C(C=3N=CN(C13)CC(C)C)N</smiles> <smiles>C1=2C=CC=CC2N=C(C=3N=CN(C13)CC(C)C)N</smiles> is an imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis. It has the role of antineoplastic agent . It has the role of interferon inducer . It is also related to or classified as imidazoquinoline .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both palmitoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.


The molecule <smiles>CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> <smiles>CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group. It is also related to or classified as nitrile  . It is also related to or classified as organofluorine compound  . It is also related to or classified as cyclic ether , 2-benzofurans , tertiary amino compound .


The molecule <smiles>C([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O</smiles> is a lyxonate that is the conjugate base of L-lyxonic acid, obtained by the deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of a L-lyxonic acid. It is an enantiomer of a D-lyxonate.


The molecule <smiles>NC(O)=N</smiles> <smiles>NC(O)=N</smiles> is carbamimidic acid. It is also related to or classified as isourea  . It is also related to or classified as one-carbon compound .


The molecule <smiles>Ic1ccc(NC(=O)NC2CCCCC2)cc1</smiles> <smiles>Ic1ccc(NC(=O)NC2CCCCC2)cc1</smiles> is A member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-iodophenyl group.  It is also related to or classified as organoiodine compound  . It is also related to or classified as phenylureas .


The molecule <smiles>[H]P([H])([H])([H])[H]</smiles> <smiles>[H]P([H])([H])([H])[H]</smiles> is A phosphorus hydride consisting of a single pentavalent phosphorus carrying five hydrogens. The parent hydride of the phosphorane class.  It is also related to or classified as phosphoranes  . It is also related to or classified as phosphorus hydride , mononuclear parent hydride .


The molecule <smiles>Clc1cc(Cl)c(Cl)c(Cl)c1</smiles> <smiles>Clc1cc(Cl)c(Cl)c(Cl)c1</smiles> is A tetrachlorobenzene carrying chloro groups at positions 1, 2, 3 and 5. It is also related to or classified as tetrachlorobenzene  .


The molecule <smiles>C1CC(=CN([C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is a doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADHX; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of a (R)-NADHX.


The molecule <smiles>[NH3+]C(C([O-])=O)=C(C=CC=O)C([O-])=O</smiles> <smiles>[NH3+]C(C([O-])=O)=C(C=CC=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@@]5([C@@](CC4)(C([C@H](CC5)O)(C)C)[H])C)[H])C)C)[H])C)[H])(C)C)C</smiles> <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@@]5([C@@](CC4)(C([C@H](CC5)O)(C)C)[H])C)[H])C)C)[H])C)[H])(C)C)C</smiles> is A pentacyclic triterpenoid that consists of tetrahymanol carrying an additional methyl substituent at the 2beta-position. It has the role of bacterial metabolite . Its functional parent is tetrahymanol .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>C1CC2C1C3C2C4C3C5C4C(C5)CCCCCCO</smiles> is a fatty alcohol that is 1-hexanol substituted by a [5]-ladderane at position 6. It is a fatty alcohol and a ladderane.


The molecule <smiles>[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is the D-glycero-diastereomer of alpha-D-manno-heptopyranose; a key structural component of the outer cell membrane in Gram-negative bacteria, found in the conserved core oligosaccharide region. It is also related to or classified as aldoheptose  .


The molecule <smiles>C[NH+](C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> <smiles>C[NH+](C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of escitalopram. It is a conjugate acid of escitalopram . It is also related to or classified as 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that is 2'deoxycytidine-5'-triphosphate substituted by a hydroxymethyl group at position 5. It derives from a CTP.


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C</smiles> is A pentacyclic triterpenoid having a 3beta- (21alpha-) hydroxy-substituted gammacerane structure. It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CCCCCCC(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)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyoctanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxyoctanoic acid. It is a conjugate acid of a 2-hydroxyoctanoyl-CoA(4-).


The molecule <smiles>C(CC(C(=O)O)N)CNC(=O)N</smiles> is the parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position. It has a role as a hapten and a Daphnia magna metabolite. It is a conjugate acid of a citrullinate.


The molecule <smiles>[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an aldoheptose in pyranose cyclic form with L-glycero-alpha-D-manno stereochemistry. It is also related to or classified as aldoheptose  .


The molecule <smiles>CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> <smiles>CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has R-configuration at the chiral centre. It is the inactive enantiomer of citalopram. It is also related to or classified as 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile  .


The molecule <smiles>FC1=CC=C(C=C1)C(C(=N)O)(C=2C=CC=CC2)C3=CC=C(F)C=C3</smiles> <smiles>FC1=CC=C(C=C1)C(C(=N)O)(C=2C=CC=CC2)C3=CC=C(F)C=C3</smiles> is senicapoc is an orally bioavailable inhibitor of the calcium-activated potassium channel KCa3.1 (Gardos channel; KCNN4; IK-1; SK4), with potential anti-inflammatory and immunomodulatory activities. Upon oral administration, senicapoc targets, binds to and inhibits KCa3.1. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O</smiles> is a member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9. It has a role as an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a member of coumestans, a delta-lactone and a polyphenol. It derives from a coumestan.