The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)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)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)CO)O</smiles> <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)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)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)CO)O</smiles> is A ganglioside derivative that is gangliosde GM1 in which the sialic acid residue contains CH2OH instead of COOH. Its functional parent is ganglioside GM1 . It is also related to or classified as ganglioside derivative .


The molecule <smiles>C[C@@H](N)C(O)=O</smiles> <smiles>C[C@@H](N)C(O)=O</smiles> is the D-enantiomer of alanine. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor . It is a conjugate acid of D-alaninate . It is also related to or classified as alanine  . It is also related to or classified as D-alpha-amino acid  .


The molecule <smiles>C1=CC(=CC=C1)/C=C/COC(C)=O</smiles> <smiles>C1=CC(=CC=C1)/C=C/COC(C)=O</smiles> is cinnamyl acetate in which the configuration of the propenyl double bond is E. It has the role of plant metabolite . It is also related to or classified as acetate ester  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)O)O)NC(=O)C)O)O</smiles> is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H](C(O3)O)O)O)O)CO)O)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from an alpha-D-Manp-(1->6)-D-Manp.


The molecule <smiles>O=C(O)C(CC1=CC=CC=C1)CC(=O)C(N)CCCN=C(N)N</smiles> <smiles>O=C(O)C(CC1=CC=CC=C1)CC(=O)C(N)CCCN=C(N)N</smiles> is Arphamenine A. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC2=C(C=C1)C(CCN3C=C(CCC3)CC)=C(N2)C(C(OC)=O)=C</smiles> <smiles>C1=CC2=C(C=C1)C(CCN3C=C(CCC3)CC)=C(N2)C(C(OC)=O)=C</smiles> is A methyl ester that is 1H-indole substituted by a 3-methoxy-3-oxoprop-1-en-2-yl group at position 2 and a 2-(5-ethyl-3,4-dihydropyridin-1(2H)-yl)ethyl groups at position 3. It is a transient intermediate in the synthesis of indole alkaloids such as vindoline and vincadifformine. It is also related to or classified as methyl ester  .  It is also related to or classified as enamine  .   It is also related to or classified as enoate ester  . It is also related to or classified as tetrahydropyridine , secondary amino compound , tertiary amino compound , monoterpenoid indole alkaloid , olefinic compound .


The molecule <smiles>C1(=NC(C=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)C=5C=CC=CC5F</smiles> <smiles>C1(=NC(C=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)C=5C=CC=CC5F</smiles> is A beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 4-hydroxymidazolam. It has the role of drug metabolite . It has the role of human urinary metabolite . Its functional parent is 4-hydroxymidazolam .   It is also related to or classified as organochlorine compound  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as imidazobenzodiazepine , beta-D-glucosiduronic acid , monosaccharide derivative .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a tripeptide composed of L-lysine, L-tyrosine and L-glutamic acid joined in sequence by peptide linkages. It derives from a L-lysine, a L-tyrosine and a L-glutamic acid.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)COS(O)(=O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)COS(O)(=O)=O</smiles> is A steroid sulfate that is the sulfuric ester derivative of 5beta-cyprinol. Its functional parent is 5beta-cyprinol .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as steroid sulfate , 12alpha-hydroxy steroid , 26-hydroxy steroid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N</smiles> is pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema. It has a role as a diuretic and a sodium channel blocker.


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(=O)NC5=CC=C(C=C5)C(F)(F)F</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(=O)NC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)C=5C=CC=CC5F</smiles> <smiles>C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)C=5C=CC=CC5F</smiles> is A beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 1-hydroxymidazolam. It has the role of drug metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is 1-hydroxymidazolam .   It is also related to or classified as organochlorine compound  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as imidazobenzodiazepine , beta-D-glucosiduronic acid , monosaccharide derivative .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=CC(C1(C(=O)O)O)O</smiles> is a cyclohexadienecarboxylic acid that is cyclohexa-2,4-diene-1-carboxylic acid substituted by hydroxy group at positions 1 and 6 and a methyl group at position 2. It is a conjugate acid of a 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate.


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=O)N2</smiles> is a monohydroxyquinoline carrying a hydroxy substituent at position 2. It is an intermediate metabolite produced duting the microbial degradation of quinoline. It has a role as a bacterial xenobiotic metabolite. It is a tautomer of a quinolin-2(1H)-one.


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C)C=CC4)[C@@H]5[C@@H](OC(=O)C)C=CC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C)C=CC4)[C@@H]5[C@@H](OC(=O)C)C=CC=C5C2)C</smiles> is Haematocin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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)CC1(O)CCCCC1</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)CC1(O)CCCCC1</smiles> is A 3-hydroxyacyl-CoA having (1-hydroxycyclohexyl)acetyl as the S-acyl group. Its functional parent is coenzyme A . Its functional parent is (1-hydroxycyclohexyl)acetic acid . It is a conjugate acid of (1-hydroxycyclohexyl)acetyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  .


The molecule <smiles>COC(=O)[C@@]12[C@@H](C=CC=C1C(=O)C3=C(C=C(C=C3O2)CO)O)O</smiles> is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a hydroxymethyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antimicrobial agent, an antineoplastic agent and a Penicillium metabolite. It is a member of phenols, a member of benzyl alcohols, a member of xanthones and a methyl ester.


The molecule <smiles>[Cl-].CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C</smiles> <smiles>[Cl-].CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C</smiles> is mitoTracker Orange. It has the role of fluorochrome . It is also related to or classified as organic chloride salt .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A diadenosyl triphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(3)-positions. It has the role of mouse metabolite . It is a conjugate acid of P(1),P(3)-bis(5'-adenosyl) triphosphate(3-) . It is also related to or classified as diadenosyl triphosphate .


The molecule <smiles>C1(=NC(C=2N(C=3C1=CC(=CC3)Cl)C(=NC2)CO)O)C=4C=CC=CC4F</smiles> <smiles>C1(=NC(C=2N(C=3C1=CC(=CC3)Cl)C(=NC2)CO)O)C=4C=CC=CC4F</smiles> is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at positions 2 and 4. It is the minor metabolite of the anesthetic, midazolam. It has the role of drug metabolite . Its functional parent is midazolam .  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as imidazobenzodiazepine .


The molecule <smiles>CC1CCC(C1C=O)C(C)C=O</smiles> is a dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 1-methyl-2-oxoethyl group at position 5. It is a dialdehyde and an iridoid monoterpenoid.


The molecule <smiles>O[C@H]1CC(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O</smiles> <smiles>O[C@H]1CC(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O</smiles> is 2-deoxy-D-ribose 1,5-bisphosphate. Its functional parent is D-ribose . It is also related to or classified as 2-deoxyribose bisphosphate .


The molecule <smiles>COC1=C(C=CC2=C1OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 7, 3' and 4' and methoxy groups at positions 3 and 8. Isolated from Mimosa diplotricha, it exhibits cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone, a dimethoxyflavone and a member of catechols. It derives from a flavone.


The molecule <smiles>C1(=NC(C=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)O)C=4C=CC=CC4F</smiles> <smiles>C1(=NC(C=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)O)C=4C=CC=CC4F</smiles> is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at position 4. It is the minor hydroxylated metabolite of the anesthetic, midazolam. It has the role of drug metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is midazolam .   It is also related to or classified as organochlorine compound  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as imidazobenzodiazepine , organic hydroxy compound .


The molecule <smiles>N[C@@H](CCCCNC=O)C(O)=O</smiles> <smiles>N[C@@H](CCCCNC=O)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is the N(6)-formyl derivative of L-lysine. It is also related to or classified as N(6)-acyl-L-lysine  . It is also related to or classified as formamides , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)CCC(C(C)C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O</smiles> is a organosulfate oxoanion obtained by the deprotonation of the sulfo group of holothurin A4 acid. It is a conjugate base of a holothurin A4 acid.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO</smiles> is 5beta-cyprinol. It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  .    It is also related to or classified as cyprinol  . It is also related to or classified as 12alpha-hydroxy steroid , 26-hydroxy steroid , 27-hydroxy steroid .


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid in which the oxo group is located at position 13. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoate.


The molecule <smiles>C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)CO)C=4C=CC=CC4F</smiles> <smiles>C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)CO)C=4C=CC=CC4F</smiles> is an imidazobenzodiazepine that is midazolam in which one of the hydrogens of the methyl group is substituted by a hydroxy group. It is the major metabolite of the anesthetic, midazolam. It has the role of drug metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is midazolam .  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as imidazobenzodiazepine .


The molecule <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-38879. 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)NC(=O)NC(C)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC</smiles> is 1-[(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]-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>COC1=CC2=C(C=C1)NC=C2CCN</smiles> is a member of the class of tryptamines that is the methyl ether derivative of serotonin. It has a role as a serotonergic agonist, a human metabolite, a mouse metabolite and a 5-hydroxytryptamine 2A receptor agonist. It is a member of tryptamines and an aromatic ether. It derives from a serotonin.


The molecule <smiles>Cc1c(C)c(=O)n2n1c(CCl)c(C)c2=O</smiles> <smiles>Cc1c(C)c(=O)n2n1c(CCl)c(C)c2=O</smiles> is monochlorobimane. It has the role of fluorochrome . It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrazolopyrazole .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl and stearoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a palmitoleic acid.


The molecule <smiles>C12=CC=CC=C1C=CC=C2C(N3CCC(CC3)C(NCC=4C=C(N=CC4)OC)=O)C</smiles> <smiles>C12=CC=CC=C1C=CC=C2C(N3CCC(CC3)C(NCC=4C=C(N=CC4)OC)=O)C</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 1-[1-(naphthalen-1-yl)ethyl]piperidine-4-carboxylic acid with the amino group of 1-(2-methoxypyridin-4-yl)methanamine. It is a SARS-CoV-2 papain-like protease (PLpro) inhibitor. It has the role of anticoronaviral agent . It has the role of protease inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as naphthalenes , pyridines , aromatic ether , piperidinecarboxamide , tertiary amino compound .


The molecule <smiles>NN</smiles> <smiles>NN</smiles> is hydrazine. It has the role of EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor . It is a conjugate acid of hydrazinide . It is also related to or classified as hydrazines  . It is also related to or classified as azane .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H](C(=O)O)N</smiles> is a C-glycosyl compound that is L-tryptophan in which the hydrogen at position 2 on the indole protion has been replaced by an alpha-mannosyl residue. It is a L-tryptophan derivative and a C-glycosyl compound. It derives from an alpha-D-mannose. It is a tautomer of a 2'-alpha-mannosyl-L-tryptophan zwitterion.


The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=CC=C3)C[C@H](C2)O</smiles> <smiles>O=C1N2[C@@H](C(=O)N[C@H]1CC3=CC=CC=C3)C[C@H](C2)O</smiles> is Cyclo-(L-phenylalanine-D-4-hydroxyproline). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 36:3 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-linoleoyl-sn-glycerol-3-phosphoethanolamine. It is a tautomer of a 1-oleoyl-2-linoleyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(=C(/C(O)=O)\N)\C(O)=O</smiles> <smiles>C(=C(/C(O)=O)\N)\C(O)=O</smiles> is A 2,3-dehydroamino acid resulting from the formal dehydrogenation of the side chain of aspartic acid to introduce a C=C double bond at the 2-3 position. It is also related to or classified as 2,3-dehydroamino acid .


The molecule <smiles>O[C@H]1[C@@H](O)[C@H]2O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3n2cnc3c1=N</smiles> <smiles>O[C@H]1[C@@H](O)[C@H]2O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3n2cnc3c1=N</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of cyclic ADP-beta-D-ribose. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O[PH+]=O</smiles> is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to two hydrogens and a hydroxy group and via a double bond to an oxygen. The parent of the class of phosphinic acids. It has a role as an antioxidant. It is a phosphorus oxoacid and a member of phosphinic acids. It is a conjugate acid of a phosphinate.


The molecule <smiles>[H]C(=O)C(=O)OCC</smiles> <smiles>[H]C(=O)C(=O)OCC</smiles> is the ethyl ester of glyoxylic acid. It is also related to or classified as ethyl ester  . It is also related to or classified as glyoxylate ester  .


The molecule <smiles>CN(N=O)C(=N)N[N+]([O-])=O</smiles> <smiles>CN(N=O)C(=N)N[N+]([O-])=O</smiles> is an N-nitroguanidine compound having nitroso and methyl substituents at the N'-position. It has the role of alkylating agent . Its functional parent is nitroguanidine . It is also related to or classified as nitroso compound .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)[O-]</smiles> is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine.


The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(C)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)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)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(C)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)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)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> is alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group is acetyl. Ganglioside GM1 with an acetyl group substituting for the long fatty acid typicalof ceramide. Its functional parent is ganglioside GM1 . It is also related to or classified as alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,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]-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>O.O.[Na+].[Na+].Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(cc1)C(=O)NCCC([O-])=O</smiles> <smiles>O.O.[Na+].[Na+].Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(cc1)C(=O)NCCC([O-])=O</smiles> is the dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis. It has the role of non-steroidal anti-inflammatory drug . It has the role of anti-ulcer drug . It has the role of gastrointestinal drug . Its functional parent is balsalazide . It is also related to or classified as hydrate , organic sodium salt .


The molecule <smiles>C(C(C(=O)[O-])[NH3+])SSCC(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion that is the tautomer of cystine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a cystine.


The molecule <smiles>C(CCN)CCO[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[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O</smiles> is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries two alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl units linked (1->3) and (1->6).


The molecule <smiles>COC1=CC2=NC=CC(=C2C=C1)OCC3=NN=C4N3N=C(C=C4)C5=CC=CC=C5</smiles> is a member of the class of quinolines that is 7-methoxyquinoline substituted at position 4 by a (6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy group. AMG exhibits antitumour activity, particularly in prostate cancer. It has a role as a c-Met tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines, an aromatic ether and a triazolopyridazine.


The molecule <smiles>CC(C)[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> <smiles>CC(C)[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> is (4S,7R)-4-(phenylmethyl)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of raloxifene and hydrogen chloride. It has a role as a bone density conservation agent, an estrogen antagonist and an estrogen receptor modulator. It contains a raloxifene(1+).


The molecule <smiles>CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)[NH+](C1)C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3. It is a conjugate acid of an agroclavine.


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A mannotriose consisting of a mannose residue having two further mannose residues attached via alpha-(1->3)- and alpha-(1->6)-linkages. It is also related to or classified as mannotriose .


The molecule <smiles>N1=C(C(=C(N1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)NCC(C)=C)S(=O)C(F)(F)F)C#N</smiles> <smiles>N1=C(C(=C(N1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)NCC(C)=C)S(=O)C(F)(F)F)C#N</smiles> is A member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and (2-methylprop-2-en-1-yl)nitrilo groups, respectively. It is also related to or classified as nitrile  . It is also related to or classified as sulfoxide  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as pyrazoles , (trifluoromethyl)benzenes .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)O[C@@H]8[C@H](O[C@@H]([C@H]8O)OC[C@@H]9[C@H]([C@@H](C(O9)O)O)O)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)O)O)O</smiles> is a branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 5- and 3-positions of the arabinose residue distal from the reducing-end residue.


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)CC=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)CC=O</smiles> is the 5-O-phosphono derivative of 2-deoxy-D-ribose. It has the role of metabolite . Its functional parent is D-ribose . It is a conjugate acid of 2-deoxy-D-ribose 5-phosphate(2-) . It is also related to or classified as 2-deoxyribose 5-phosphate .


The molecule <smiles>C[Si](C)(C)c1cc2c(c(N)c1C#N)c1nc(N)c(C#N)c3c(C#N)c(c2n13)[Si](C)(C)C</smiles> <smiles>C[Si](C)(C)c1cc2c(c(N)c1C#N)c1nc(N)c(C#N)c3c(C#N)c(c2n13)[Si](C)(C)C</smiles> is an organic heterotetracyclic compound consisting of a benzo[a]pyrimido[2,1,6-cd]pyrrolizine ring system having amino substituents at the 2- and 9-positions, trimethylsilyl substituents at the 5- and 7-positions and cyano substituents at the 3-, 4- and 8-postions. It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>CC1=C(C(=C(C(=C1C(=O)O)O)C)O)C</smiles> is a member of the class of dihydroxybenzoic acids that is o-orsellinic acid carrying two additional methyl substituents at positions 3 and 5. It has a role as an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 3,5-dimethylorsellinate.


The molecule <smiles>CC/C=C\\C[C@@H]1/C(=C\\C=C/C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)/O1</smiles> is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is an epoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and a docosanoid. It is a conjugate acid of a 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoate.


The molecule <smiles>CC(C)N(CCCN)/[N+](=N/O)/[O-]</smiles> is a nitroso compound that is triazane in which the nitrogen at position 1 is substituted by an isopropyl group and a 3-aminopropyl group, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It is a nitric oxide donor. It has a role as a nitric oxide donor. It is a nitroso compound, a tertiary amino compound and a primary amino compound.


The molecule <smiles>O=C1OC([C@]2(C(=C3[C@@]([C@]45C(=C)[C@]([C@@H]3OC(=O)C)(OC([C@@]4(O)[C@H](C)OC5=O)=O)C)(C)CC2)C)C=C1)(C)C</smiles> <smiles>O=C1OC([C@]2(C(=C3[C@@]([C@]45C(=C)[C@]([C@@H]3OC(=O)C)(OC([C@@]4(O)[C@H](C)OC5=O)=O)C)(C)CC2)C)C=C1)(C)C</smiles> is Austin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC(=O)C=2C=CC(=CC2)O</smiles> <smiles>[C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC(=O)C=2C=CC(=CC2)O</smiles> is an O-acyl carbohydrate that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 4-hydroxybenzoyl group. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as benzoate ester , O-acyl carbohydrate , monosaccharide derivative .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4=CC=NC=C4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4=CC=NC=C4</smiles> is [(8S,9S,10S)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC1C2CC(CN2C1=O)SCCN</smiles> is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and ethyl groups respectively. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a primary amino compound.


The molecule <smiles>CCCCCCCCC#CCC#CCC#CCCCC(O)=O</smiles> <smiles>CCCCCCCCC#CCC#CCC#CCCCC(O)=O</smiles> is A C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions. It has the role of EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as icosanoid  . It is also related to or classified as acetylenic fatty acid , polyunsaturated fatty acid .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)COCCN)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside that is 5-hydroxymethyl-2'-deoxyuridine in which the hydroxymethyl group at position 5 has been formally converted to the corresponding 2-aminoethyl ether. It is a thymidine hypermodification replacing 40% of thymidine nucleotides in the Salmonellaphage ViI. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 5-hydroxymethyl-2'-deoxyuridine.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(/C=C/C)C</smiles> <smiles>O=C(/C=C/C)C</smiles> is A methyl propenyl ketone in which the double bond has (E)-configuration. It is a key odorant responsible for the chestnut-like aroma in green tea. It has the role of flavouring agent . It has the role of plant metabolite .  It is also related to or classified as methyl propenyl ketone  . It is also related to or classified as volatile organic compound .


The molecule <smiles>O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=CC(OC([C@H]8CC7=CC6C5C4)(C)C)(C)C)C)C)O[C@@H]1C(O)(C)C</smiles> <smiles>O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=CC(OC([C@H]8CC7=CC6C5C4)(C)C)(C)C)C)C)O[C@@H]1C(O)(C)C</smiles> is Shearinine L. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C/C=C/[C@@H]1[C@H]2C[C@H](CC[C@@H]2C(=C[C@H]1C(=O)C3=C(C(=CNC3=O)C4=CC=C(C=C4)O)O)C)C</smiles> is an aromatic ketone in which the ketone carbonyl group is attached to a (1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl group and a 4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1,2-dihydropyridin-3-yl group. Isolated from the from the "imperfect" fungus Cylindrocladium iliciola strain MFC-870. It has a role as an antimicrobial agent and a mitochondrial respiratory-chain inhibitor. It is a member of phenols, a pyridone, an aromatic ketone, a monohydroxypyridine, a carbobicyclic compound, a member of octahydronaphthalenes and an ilicicolin.


The molecule <smiles>CCC(CCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 3 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.


The molecule <smiles>OC(=O)c1ccccc1O</smiles> <smiles>OC(=O)c1ccccc1O</smiles> is A monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. It has the role of antiinfective agent . It has the role of antifungal agent . It has the role of plant hormone . It has the role of keratolytic drug . It has the role of EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor . It has the role of plant metabolite . It has the role of algal metabolite . It is a conjugate acid of salicylate . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)(1-).


The molecule <smiles>OC1=CC2=C(C(=CC(O2)=O)C)C=C1O</smiles> <smiles>OC1=CC2=C(C(=CC(O2)=O)C)C=C1O</smiles> is A hydroxycoumarin that is 4-methylcuomarin which is substituted by hydroxy groups at positions 3 and 4. A hyaluronan synthesis inhibitor. It has also been used as a fluorescent sensor to monitor the consumption of a boronic acid in Suzuki coupling reactions; fluorescence is readily detectable by the naked eye using a standard 365 nm UV lamp. It has the role of hyaluronan synthesis inhibitor . It has the role of antioxidant . It has the role of anti-inflammatory agent . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is an organic betaine obtained by deprotonation of the hydroxy group at the 5 position of pelargonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a pelargonidin 3-O-beta-D-glucoside.


The molecule <smiles>CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C</smiles> is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache. It has a role as a sedative and an analgesic. It derives from a barbituric acid.


The molecule <smiles>O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(O)=C12)C=3C=C(OC)C(OC)=C(OC)C3</smiles> <smiles>O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(O)=C12)C=3C=C(OC)C(OC)=C(OC)C3</smiles> is gardenin A. It has the role of anxiolytic drug . It has the role of anticonvulsant . It is also related to or classified as flavonoid  .


The molecule <smiles>N1C(CCC1)C</smiles> <smiles>N1C(CCC1)C</smiles> is A member of the class of  pyrrolidines that is pyrrolidine which is substituted by a methyl group at position 2. It has the role of plant metabolite . It is also related to or classified as pyrrolidines .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>c1ccc2cc3cc4c(cc3cc2c1)sc1ccccc41</smiles> <smiles>c1ccc2cc3cc4c(cc3cc2c1)sc1ccccc41</smiles> is A heteroacene compound consisting of benzothiophene fused to anthracene in a rectilinear arrangement. It is also related to or classified as organosulfur heterocyclic compound , organic heteropentacyclic compound , heteroacene .


The molecule <smiles>COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCO</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid (20-HETE) with methanol. It is a fatty acid methyl ester, an omega-hydroxy fatty ester and a polyunsaturated fatty ester. It derives from a 20-HETE.


The molecule <smiles>[C@H]1(C([C@@H]2CC[C@]1(C2)C)(C)C)NC(=O)C3=NN(C(=C3)C4=CC(=C(Cl)C=C4)C)CC5=CC=C(C=C5)C</smiles> <smiles>[C@H]1(C([C@@H]2CC[C@]1(C2)C)(C)C)NC(=O)C3=NN(C(=C3)C4=CC(=C(Cl)C=C4)C)CC5=CC=C(C=C5)C</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-1H-pyrazole-3-carboxylic acid with the amino group of (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine. A potent and selective cannabinoid receptor type 2 (CB2 receptor) inverse agonist (Ki = 0.6 nM). It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor . It has the role of CB2 receptor antagonist . It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazoles , bridged compound , monochlorobenzenes .


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[C@H]([C@@H]([C@H]2O)O)N)N)CO)O)O</smiles> is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-acetamido-alpha-D-glucoside derivative. It derives from an alpha-D-glucose and a 2-deoxystreptamine. It is a conjugate base of a 2'-N-acetylparomamine(2+).


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O</smiles> is prostaglandin A1. It is a conjugate acid of prostaglandin A1(1-) . It is also related to or classified as prostaglandins A  .


The molecule <smiles>O=C(C1=NC=CN=C1N)OC</smiles> <smiles>O=C(C1=NC=CN=C1N)OC</smiles> is A pyrazine that is substituted by a methoxycarbonyl group at position 2 and an amino group at position 3. It is also related to or classified as methyl ester  . It is also related to or classified as aromatic amine , pyrazines .


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


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)N</smiles> is a fatty amide resulting from the formal condensation of the carboxy group of alpha-linolenic acid with ammonia. It is a primary carboxamide and a primary fatty amide. It derives from an alpha-linolenic acid.


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COP(=O)(O)O)O)C)O</smiles> is a steroid phosphate that is the 21-O-phospho derivative of cortisol. It is a cortisol ester, a steroid phosphate, an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a cortisol phosphate(2-).


The molecule <smiles>C(=O)(O)[O-]</smiles> is the carbon oxoanion resulting from the removal of a proton from carbonic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate base of a carbonic acid. It is a conjugate acid of a carbonate.


The molecule <smiles>OC(=O)CCN1C=CN=C1</smiles> <smiles>OC(=O)CCN1C=CN=C1</smiles> is an imidazolyl carboxylic acid that is propanoic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It is a metabolite of histidine found in human urine and faeces. It has the role of human urinary metabolite . Its functional parent is propionic acid . It is also related to or classified as imidazolyl carboxylic acid .


The molecule <smiles>O=C(C1=NC=CN=C1)C</smiles> <smiles>O=C(C1=NC=CN=C1)C</smiles> is A pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks. It has the role of flavouring agent . It is also related to or classified as pyrazines , aromatic ketone .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-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>Oc1ccc(cc1)-c1cn2c(nc(Cc3ccccc3)c2=O)c(Cc2ccccc2)[nH]1</smiles> <smiles>Oc1ccc(cc1)-c1cn2c(nc(Cc3ccccc3)c2=O)c(Cc2ccccc2)[nH]1</smiles> is Renilla luciferin. It has the role of luciferin . It is also related to or classified as phenols  . It is also related to or classified as imidazopyrazine  .


The molecule <smiles>O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=CC(OC([C@H]8[C@@H](C7=CC6C5C4)O)(C)C)(C)C)C)C)O[C@@H]1C(O)(C)C</smiles> <smiles>O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=CC(OC([C@H]8[C@@H](C7=CC6C5C4)O)(C)C)(C)C)C)C)O[C@@H]1C(O)(C)C</smiles> is Shearinine M. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCC(=O)C1=C(C(=C(C(=C1O)Cl)O)Cl)O</smiles> is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by chlorines while the third has been replaced by a hexanoyl group. It is the immediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). DIF-1 is released by developing Dictyostelium amoebae, inducing them to differentiate into stalk cells. It has a role as a eukaryotic metabolite. It is an aromatic ketone, a benzenetriol and a dichlorobenzene. It is a conjugate acid of a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-).


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC=O</smiles> is A deoxyaldohexose phosphate comprising 2-deoxy-D-glucose having the phosphate group at the 6-position. It has the role of Mycoplasma genitalium metabolite . It has the role of Escherichia coli metabolite . Its functional parent is D-glucose . It is a conjugate acid of 2-deoxy-D-glucose 6-phosphate(2-) . It is also related to or classified as deoxyaldohexose phosphate .


The molecule <smiles>C1=CC=C(C=C1)Cl</smiles> is the simplest member of the class of monochlorobenzenes, that is benzene in which a single hydrogen has been substituted by a chlorine. It has a role as a solvent.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>O1C=2C(NC1=O)=CC=CC2</smiles> <smiles>O1C=2C(NC1=O)=CC=CC2</smiles> is A member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has the role of phytoalexin . It has the role of allelochemical . It is also related to or classified as benzoxazole .


The molecule <smiles>CC(C)C[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> <smiles>CC(C)C[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> is (4S,7R)-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3</smiles> <smiles>C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3</smiles> is octacarboxylate anion of precorrin-6X. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C\\C(=C\\C=O)\\C)/C</smiles> is a retinal that is 11-cis-retinal substituted at position 3 on the cyclohexenyl ring by a hydroxy group (the R-enantiomer). It derives from an 11-cis-retinal.


The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C(=C2C(=O)C=4C1=C(O)C=C(O)C4)O</smiles> <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C(=C2C(=O)C=4C1=C(O)C=C(O)C4)O</smiles> is BM-2419-1. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C(CSSCCC(C(=O)[O-])[NH3+])C(C(=O)[O-])[NH3+]</smiles> is dizwitterionic form of homocystine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a homocystine.


The molecule <smiles>[H][S+][H]</smiles> <smiles>[H][S+][H]</smiles> is dihydridosulfur(.1+). It is also related to or classified as sulfur hydride , inorganic radical cation .


The molecule <smiles>COC([C@](CCCNC(=N)N[N+]([O-])=O)([H])N)=O.Cl</smiles> <smiles>COC([C@](CCCNC(=N)N[N+]([O-])=O)([H])N)=O.Cl</smiles> is D-NAME hydrochloride. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)O)[H])C</smiles> is A bile acid taurine conjugate of  ursocholic acid. It has the role of human metabolite . It has the role of rat metabolite . Its functional parent is ursocholic acid . It is a conjugate acid of tauroursocholate . It is also related to or classified as bile acid taurine conjugate .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)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=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@H]2C3=C4[C@@H]([C@H](CC(=O)C4=C(C=C3)O)O)C5=C2C(=C(C=C5)O)C1=O)O</smiles> is an organic polycyclic compound that is 1,2,6b,7,8,12b-hexahydroperylene-3,9-dione which is substituted at positions 1, 4, 7, and 10 by hydroxy groups (the all-S isomer). It has a role as an antifungal agent and a fungal metabolite. It is an organic polycyclic compound, an aromatic ketone, a secondary alcohol and a member of phenols.


The molecule <smiles>CC1CC[C@H](CC1(C)OO)C(=C)C</smiles> is a peroxol (hydroperoxide) obtained from (-)-carvone via sequential methylenation and hydroperoxidation. It has a role as an allergen and a hapten. It derives from a (-)-carvone.


The molecule <smiles>C(CNC(CC[C@H]([C@H]1CCC2C3[C@@H](C[C@]4(C[C@@H](CC[C@@]4(C3C[C@@H]([C@]12C)O)C)O)[H])O)C)=O)S(=O)(=O)O</smiles> <smiles>C(CNC(CC[C@H]([C@H]1CCC2C3[C@@H](C[C@]4(C[C@@H](CC[C@@]4(C3C[C@@H]([C@]12C)O)C)O)[H])O)C)=O)S(=O)(=O)O</smiles> is taurallocholic acid. It is a conjugate acid of tauroallocholate(1-) . It is also related to or classified as bile acid taurine conjugate .


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCSC)N</smiles> is a dipeptide formed from L-methionine and L-valine residues. It has a role as a metabolite. It derives from a L-methionine and a L-valine.


The molecule <smiles>ClC(Cl)(CCC[C@H](OC(=O)C=1N=C([C@H](O)COC(=O)C[C@@H](OC(=O)C)[C@@H](NC(=O)CCC)CC(C)C)SC1)[C@@H](C(=O)O[C@H](C=2SC=C(N2)C(=O)OC)C(C)C)C)C</smiles> <smiles>ClC(Cl)(CCC[C@H](OC(=O)C=1N=C([C@H](O)COC(=O)C[C@@H](OC(=O)C)[C@@H](NC(=O)CCC)CC(C)C)SC1)[C@@H](C(=O)O[C@H](C=2SC=C(N2)C(=O)OC)C(C)C)C)C</smiles> is Lyngbyabellin I. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CN(C(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC)O</smiles> is a hydroxamic acid obtained by formal condensation of the carboxy group of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic acid with the amino group of N-methylhydroxylamine. It is used in veterinary medicine for the control of pain and inflammation caused by musculoskeletal disorders such as hip dysplasia and arthritis in dogs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an apoptosis inhibitor, a lipoxygenase inhibitor and an immunomodulator. It is a member of pyrazoles, an aromatic ether, a hydroxamic acid and a member of monochlorobenzenes.


The molecule <smiles>C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> <smiles>C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> is [(8S,9S,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C=1(C=C(C(=C(C1)OC)O)OC)/C=C/COC(C)=O</smiles> <smiles>C=1(C=C(C(=C(C1)OC)O)OC)/C=C/COC(C)=O</smiles> is sinapyl acetate in which the configuration of the propenyl double bond is E. It is also related to or classified as phenols  . It is also related to or classified as acetate ester  . It is also related to or classified as dimethoxybenzene .


The molecule <smiles>S1(C=2C(N(CCCN(C)C)C=3C1=CC=CC3)=CC=CC2)=O</smiles> <smiles>S1(C=2C(N(CCCN(C)C)C=3C1=CC=CC3)=CC=CC2)=O</smiles> is A member of the class of  phenothiazines that is promazine carrying an oxo group at position 5. It is a metabolite of the anti-psychotic medication, chlorpromazine. It has the role of drug metabolite . Its functional parent is promazine . It is also related to or classified as sulfoxide  . It is also related to or classified as phenothiazines , tertiary amino compound .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O</smiles> is 2,3-dihydroxybenzoyl 5'-adenylate. It has the role of Escherichia coli metabolite . Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of 2,3-dihydroxybenzoyl 5'-adenylate(1-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@H](C4=O)[C@]1([H])C2(C)C</smiles> <smiles>[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@H](C4=O)[C@]1([H])C2(C)C</smiles> is A tetracyclic diterpenoid that is 1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one substituted at positions 5, 5a and 6 by hydroxy groups, positions 1, 1, 7 and 9 by methyl groups, position 4 by a hydroxymethyl group and position 1 by an oxo group (the 1aR,2S,5R,5aR,6S,8aS,9R,10aR diastereomer). It is also related to or classified as cyclic terpene ketone , tetracyclic diterpenoid .


The molecule <smiles>C1=CC(=CC(=C1)Cl)C(=O)[O-]</smiles> is a chlorobenzoate that is the conjugate base of 3-chlorobenzoic acid. It derives from a benzoate. It is a conjugate base of a 3-chlorobenzoic acid.


The molecule <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]3O[C@@H]([C@@H](N[C@@H]4[C@H](O)[C@@H](O)[C@H](O)[C@]5([C@@H]4O5)CO)[C@@H]([C@H]3O)O)CO</smiles> <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]3O[C@@H]([C@@H](N[C@@H]4[C@H](O)[C@@H](O)[C@H](O)[C@]5([C@@H]4O5)CO)[C@@H]([C@H]3O)O)CO</smiles> is CKD-711. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate.


The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5</smiles> <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5</smiles> is (6R,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)/C=C/C6=CC(OC)=C(O)C=C6</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@@H]3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(O)([C@@H]5O)COC(=O)/C=C/C6=CC(OC)=C(O)C=C6</smiles> is Licorice glycoside C1. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1(=CC=C(C=C1)CN2C3=C(C(=O)O)C=CC=C3NC2=O)C=4C=CC=CC4C5=NN=NN5</smiles> <smiles>C1(=CC=C(C=C1)CN2C3=C(C(=O)O)C=CC=C3NC2=O)C=4C=CC=CC4C5=NN=NN5</smiles> is A benzimidazolecarboxylic acid that is candesartan in which the ethoxy group has been replaced by a hydroxy group. It is the inactive metabolite of the anti-hypertensive drug, candesartan. It has the role of drug metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . It is also related to or classified as benzimidazolecarboxylic acid , biphenylyltetrazole .


The molecule <smiles>Oc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1</smiles> <smiles>Oc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7. It has the role of plant metabolite . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>O=C(O)C(CC1=CC=C(O)C=C1)CC(=O)C(N)CCCN=C(N)N</smiles> <smiles>O=C(O)C(CC1=CC=C(O)C=C1)CC(=O)C(N)CCCN=C(N)N</smiles> is Arphamenine B. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)O</smiles> is a long-chain omega-3 fatty acid that is docosanoic acid having three double bonds located at positions 13, 16 and 19 (the (13Z,16Z,19Z-geoisomer). It is an omega-3 fatty acid and a docosatrienoic acid. It is a conjugate acid of a (13Z,16Z,19Z)-docosatrienoate.


The molecule <smiles>CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC(O)=O</smiles> is prostaglandin C1. It is a conjugate acid of prostaglandin C1(1-) . It is also related to or classified as prostaglandins C  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide).


The molecule <smiles>[Na+].[N-]=[N+]=[N-]</smiles> <smiles>[Na+].[N-]=[N+]=[N-]</smiles> is the sodium salt of hydrogen azide (hydrazoic acid). It has the role of mitochondrial respiratory-chain inhibitor . It has the role of mutagen . It has the role of antibacterial agent . It has the role of explosive . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O</smiles> is prostaglandin E1. It has the role of vasodilator agent . It has the role of anticoagulant . It has the role of platelet aggregation inhibitor . It has the role of human metabolite . It is a conjugate acid of prostaglandin E1(1-) . It is also related to or classified as prostaglandins E  .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino tetrasaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranos, beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp . It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>[C@]12(CC[C@H](C[C@]2(C[C@H]([C@]3([C@]4([C@]([C@H](C[C@]13[H])O)([C@](CC4)([C@@H](C(=O)O)C)[H])C)[H])[H])O)[H])O)C</smiles> <smiles>[C@]12(CC[C@H](C[C@]2(C[C@H]([C@]3([C@]4([C@]([C@H](C[C@]13[H])O)([C@](CC4)([C@@H](C(=O)O)C)[H])C)[H])[H])O)[H])O)C</smiles> is A bile acid that is 24-dinor-5beta-cholan-22-oic acid bearing three hydroxy substituents at positions 3alpha, 7alpha and 12alpha. It has the role of human urinary metabolite . It has the role of human blood serum metabolite .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as bile acid , 12alpha-hydroxy steroid .


The molecule <smiles>C1=CC2=C(C=C1Br)NC=C2C[C@@H](C(=O)O)N</smiles> is a bromoamino acid that is L-tryptophan in which the hydrogen at position 6 of the indole ring is substituted by bromine. It is a L-tryptophan derivative, a non-proteinogenic L-alpha-amino acid, a bromoamino acid and a bromoindole. It is a tautomer of a L-6'-bromotryptophan zwitterion.


The molecule <smiles>O=C(N1CCN(CC1)C2=NC=NC=3C2=CC(OC)=C(OC)C3)NC4=CC=C(OC5=CC=CC=C5)C=C4</smiles> <smiles>O=C(N1CCN(CC1)C2=NC=NC=3C2=CC(OC)=C(OC)C3)NC4=CC=C(OC5=CC=CC=C5)C=C4</smiles> is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-phenoxyphenyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as phenylureas , aromatic ether , quinazolines , N-arylpiperazine , N-carbamoylpiperazine , tertiary amino compound .


The molecule <smiles>CC(CN(C)CC1=CC=C(C=C1)OC)(CO)CO</smiles> is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by a methyl group and a 2,2-bis(hydroxymethyl)propyl group. Obtained from 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine by hydrolysis of the oxetane moiety using human liver microsomes. It is a diol, a tertiary amino compound and an aromatic ether. It derives from a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. It is a conjugate base of a 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol(1+).


The molecule <smiles>C1=CC=C2C(=C1)NC(=O)C=N2</smiles> is a hydroxyquinoxaline that consists of quinoxaline having a single hydroxy substituent located at position 2. It has a role as a metabolite. It derives from a hydride of a quinoxaline.


The molecule <smiles>ClC=1C(CN2CC(C=3SC=CC3C2)O)=CC=CC1</smiles> <smiles>ClC=1C(CN2CC(C=3SC=CC3C2)O)=CC=CC1</smiles> is A thienopyridine that is ticlopidine which carries a hydroxy group at position 7. It is a metabolite of the antiplatelet drug, ticlopidine. It has the role of drug metabolite . Its functional parent is ticlopidine . It is also related to or classified as organic hydroxy compound , thienopyridine , tertiary amino compound , monochlorobenzenes .


The molecule <smiles>C1=CC(=CC=C1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]</smiles> is an S-substituted glutathione in which the thiol hydrogen of glutathione is replaced by a 4-nitrobenzyl group. It is a C-nitro compound, an organic sulfide and a S-substituted glutathione.


The molecule <smiles>NCCNc1cccc2ccccc12</smiles> <smiles>NCCNc1cccc2ccccc12</smiles> is an N-substituted ethylenediamine compound having 1-naphthyl as the substituent. It is also related to or classified as N-substituted diamine .


The molecule <smiles>CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C</smiles> is an azo dye with a structure consisting of acetanilide substituted on the 4-position of the phenyl group with a 6-hydroxy-m-tolylazo group. It has a role as a dye and an allergen. It is a monocarboxylic acid amide and a member of azobenzenes. It derives from an azobenzene.


The molecule <smiles>C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)O</smiles> <smiles>C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)O</smiles> is A member of the class of piperidines that is donepezil in which the 5-methoxy group has been demethylated to the corresponding hydroxy derivative. It is metabolite of donepezil, a drug used in the treatment of dementia. It has the role of drug metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as piperidines , cyclic ketone , aromatic ether .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-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[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-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>c1cc2cc(c1)[nH]c1ncnc(n1)[nH]c1cccc(c1)[nH]c1ncnc(n1)[nH]2</smiles> <smiles>c1cc2cc(c1)[nH]c1ncnc(n1)[nH]c1cccc(c1)[nH]c1ncnc(n1)[nH]2</smiles> is A heterocalix[4]aromatic compound composed of alternating 1,3-phenylene and 1,3,5-triazin-2,6-yl groups connected by amine linkages. It is also related to or classified as heterocalixaromatic .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OP(=O)(O)O)CO)O)O)O)O</smiles> is a maltose phosphate having the phosphate group located at the 1-position. It is a conjugate acid of a maltose 1-phosphate(2-).


The molecule <smiles>C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O</smiles> is a member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', and 4' respectively. It has a role as an anti-allergic agent, an anti-asthmatic agent, an antioxidant and a metabolite. It is a polyphenol and a member of dihydrochalcones. It derives from a dihydrochalcone.


The molecule <smiles>c1cc2cc(c1)oc1ncnc(n1)oc1cccc(c1)oc1ncnc(n1)o2</smiles> <smiles>c1cc2cc(c1)oc1ncnc(n1)oc1cccc(c1)oc1ncnc(n1)o2</smiles> is A heterocalix[4]aromatic compound composed of alternating 1,3-phenylene and 1,3,5-triazin-2,6-yl groups connected by ether linkages. It is also related to or classified as heterocalixaromatic .


The molecule <smiles>CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C</smiles> is a tertiary amine that is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropan-2-amine moiety. It has a role as a H1-receptor antagonist, a sedative, an antiemetic, a local anaesthetic, an antipruritic drug, an anti-allergic agent and an anticoronaviral agent. It is a member of phenothiazines and a tertiary amine. It is a conjugate base of a promethazine(1+).


The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C[C@H](CCC3=C)O)/CC1)(CC[C@@]2([C@H](C)CCCC(C)C)[H])[H])C</smiles> <smiles>C1[C@]2([C@](/C(=C/C=C/3\C[C@H](CCC3=C)O)/CC1)(CC[C@@]2([C@H](C)CCCC(C)C)[H])[H])C</smiles> is A member of the class of D3 vitamins that is calciol in which the double bond at position 5 adopts a trans-configuration. During exposure to sunlight, previtamin D3 and vitamin D3 in the skin become photoisomerized to 5,6-trans-vitamin D3. It has the role of human metabolite . Its functional parent is calciol . It is also related to or classified as secondary alcohol  . It is also related to or classified as seco-cholestane , D3 vitamins , hydroxy seco-steroid .


The molecule <smiles>C(CCC=O)C/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O</smiles> is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and the methyl group at position 20 replaced by a hydroxy group. It is an omega-oxo fatty acid, a long-chain fatty acid, a secondary allylic alcohol, an enone and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 12,20-dioxoleukotriene B4(1-).


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. Corresponds to the carbohydrate portion of ganglioside GM2. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CN1CCN(CC1)C2=CC3=C(C=C2)N4C(=C(N=C4C3=O)C#N)N</smiles> is an imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, 7, and 9 by cyano, amino, 4-methylpiperazin-1-yl, and oxo groups, respectively. It is an imidazoindole, a nitrile, a primary amino compound, a N-arylpiperazine and a N-methylpiperazine.


The molecule <smiles>O=C1C(C2=C3C(C(=O)[C@](C2=O)(OC(=O)C)C)=COC(=C3)CCCC(OC=O)C)=C4C(=COC(=C4)CCCC(OC=O)C)C([C@@]1(OC(=O)C)C)=O</smiles> <smiles>O=C1C(C2=C3C(C(=O)[C@](C2=O)(OC(=O)C)C)=COC(=C3)CCCC(OC=O)C)=C4C(=COC(=C4)CCCC(OC=O)C)C([C@@]1(OC(=O)C)C)=O</smiles> is Cochliodone F. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)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=CN(C=N3)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10R)-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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as acetyl. It derives from an acetic acid.


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2</smiles> is nuatigenin. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as sapogenin  .


The molecule <smiles>OC1=C(C(C)C)C=C(C=C1C(C)C)O</smiles> <smiles>OC1=C(C(C)C)C=C(C=C1C(C)C)O</smiles> is A hydroquinone that is propofol which is substituted by a hydroxy group at position 4. It is a metabolite of the short acting anaesthetic drug, propofol. It has the role of drug metabolite . Its functional parent is propofol . It is also related to or classified as hydroquinones  .


The molecule <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)O)CS</smiles> <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)O)CS</smiles> is A dipeptide composed of L-glutamic acid and L-cysteine joined by a peptide linkage. It has the role of human metabolite . Its functional parent is L-glutamic acid . Its functional parent is L-cysteine . It is also related to or classified as dipeptide  .


The molecule <smiles>CCC[C@@H](C(=O)O)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O</smiles> is a dipeptide obtained by formal condensation of one of the carboxy groups of N-[(1S)-1-carboxyethyl]-L-norvaline with the amino group of (2S,3aS,7aS)-octahydroindole-2-carboxylic acid. The major active metabolite of perindopril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a dicarboxylic acid and a L-alanine derivative.


The molecule <smiles>CC(C)=CCC\C(C)=C\COC(C)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\COC(C)=O</smiles> is A monoterpenoid that is the  acetate ester derivative of  geraniol. It has the role of plant metabolite . Its functional parent is geraniol .  It is also related to or classified as acetate ester  . It is also related to or classified as monoterpenoid .


The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O</smiles> <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O</smiles> is 15-dehydro-prostaglandin E1. Its functional parent is prostaglandin E1 . It is a conjugate acid of 15-dehydro-prostaglandin E1(1-) . It is also related to or classified as prostaglandins E  .


The molecule <smiles>C[C@@H]1CC[C@@H](C2=CC(=CC[C@@H]12)C)C(C)C</smiles> is a carbobicyclic compound that is 1,2,3,4,4a,5-hexahydronaphthalene which is substituted at position 1 by a propan-2-yl group and at positions 4 and 7 by methyl groups (the 1R,4R,4aS-diastereoisomer). It is a carbobicyclic compound and a sesquiterpene.


The molecule <smiles>O=C1N(N(C(=C1)CO)C)C2=CC=CC=C2</smiles> <smiles>O=C1N(N(C(=C1)CO)C)C2=CC=CC=C2</smiles> is A pyrazolone that is antipyrine in which one of the hydrogens of the 5-methyl group is substituted by a hydroxymethyl group. It is a metabolite of the analgesic drug, antipyrene. It has the role of drug metabolite . It has the role of human urinary metabolite . Its functional parent is antipyrine . It is also related to or classified as pyrazolone .


The molecule <smiles>CS(=O)CCCCN=C=S</smiles> is an isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. It has a role as an antineoplastic agent, a plant metabolite, an antioxidant and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a sulfoxide and an isothiocyanate.


The molecule <smiles>C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F</smiles> is an aromatic ether that is (R)-lactic acid in which the hydroxy group at position 2 has been converted to the corresponding p-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenyl ether. It is the parent acid of the herbicide clodinafop-propargyl. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is a monocarboxylic acid, a member of pyridines, an aromatic ether, an organofluorine compound and an organochlorine compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as docosanoyl (behenoyl). It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]</smiles> is an organic sodium salt having D-gluconate as the counterion. It has a role as a chelator. It contains a D-gluconate.


The molecule <smiles>FC(F)(F)C(O[2H])=O</smiles> <smiles>FC(F)(F)C(O[2H])=O</smiles> is trifluoroacetic acid-d1. It has the role of NMR solvent . It is also related to or classified as fluoroalkanoic acid , deuterated compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxydocosanoyl. It is also related to or classified as N-(2-hydroxyacyl)sphinganine  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)F)O)O)CO)OC)NC(=O)C)O)O)O</smiles> is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose 4-OH is replaced by fluorine and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.


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]2OC3=CC4=C(C=C3)C(=O)CC(O4)C5=CC=CC=C5)CO)O)O)O)O)O</smiles> is a glycosyloxyflavone that is 7-hydroxyflavanone having a beta-(1->2)-L-rhamnosyl)-beta-D-glucosyl moiety attached to the 7-hydroxy group. It is a disaccharide derivative and a glycosyloxyflavone. It derives from a 7-hydroxyflavone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A dihydroceramide in which the ceramide N-acyl group is specified as docosanoyl (behenoyl). It has the role of mouse metabolite . Its functional parent is docosanoic acid . It is also related to or classified as N-acylsphinganine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as lignoceroyl (tetracosanoyl). It derives from a tetracosanoic acid.


The molecule <smiles>C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(=O)OCC1CCCO1</smiles> <smiles>C[C@@H](OC1=NC(F)=C(Cl)C(N)=C1Cl)C(=O)OCC1CCCO1</smiles> is A tetrahydrofuran-2-ylmethyl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoate that has (R)-configuration. It is the proherbicde of fluchloraminopyr. It has the role of proherbicide . Its functional parent is fluchloraminopyr . It is also related to or classified as tetrahydrofuran-2-ylmethyl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoate  .


The molecule <smiles>CC[C@H](C)N1C=C(C)C2=C(C=C(C=C12)C1=CN=C(C=C1)N1CCNCC1)C(=O)NCC1=C(C)C=C(C)NC1=O</smiles> <smiles>CC[C@H](C)N1C=C(C)C2=C(C=C(C=C12)C1=CN=C(C=C1)N1CCNCC1)C(=O)NCC1=C(C)C=C(C)NC1=O</smiles> is A member of the class of methylindoles that is 1H-indole substituted by (2S)-butan-2-yl, methyl, N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]acetamide, and 6-(piperazin-1-yl)pyridin-3-yl groups at positions 1, 3, 4, and 6, respectively. It is a potent and highly selective inhibitor of EZH2 methyltransferase (IC50 = 9.9 nM). It has the role of antiatherosclerotic agent . It has the role of EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of neuroprotective agent . It has the role of anti-obesity agent . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as methylindole  . It is also related to or classified as pyridone , N-arylpiperazine , pyridines .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxyhexadecanoyl) derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide  .


The molecule <smiles>CN1C=C(C=N1)C2=C3C=NNC(=O)C4=C3C(=CC(=C4)NC(=O)[C@@H](C5CCCCC5)N)N2</smiles> is a diazepinoindole that is 8-amino-4,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one which is substituted at position 2 by a 1-methylpyrazol-4-yl group and in which the amino group at position 8 has undergone condensation with the carboxy group of (2R)-2-cyclohexylglycine to give the corresponding carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is an amino acid amide, a member of pyrazoles and a diazepinoindole.


The molecule <smiles>CCCC1=CC2=C(N=CN=C2S1)N3CCN(CC3)C4=NCC(S4)(C)C</smiles> <smiles>CCCC1=CC2=C(N=CN=C2S1)N3CCN(CC3)C4=NCC(S4)(C)C</smiles> is 4-[4-(5,5-dimethyl-4H-thiazol-2-yl)-1-piperazinyl]-6-propylthieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine  . It is also related to or classified as N-arylpiperazine .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-palmitoyl (hexadecanoyl) derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide  .


The molecule <smiles>COC1=CC2=C(C=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5</smiles> is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 3 has been replaced by a methoxy group. It is a minor alkaloid from Strychnos nux-vomica. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a strychnine.


The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@@H](C)CO</smiles> is N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O(C(=O)C([2H])([2H])[2H])[2H]</smiles> <smiles>O(C(=O)C([2H])([2H])[2H])[2H]</smiles> is acetic acid-d4. It has the role of NMR solvent . It is also related to or classified as monocarboxylic acid , deuterated compound .


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxyhexadecanoyl) derivative of eicosasphinganine. It is also related to or classified as C20 dihydroceramide  .


The molecule <smiles>CC1=C(C(=CC=C1)C)N([C@@H](C)C(=O)OC)C(=O)CC2=CC=CC=C2</smiles> is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the less active S-enantiomer of benalaxyl. It is a methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate and a L-alanine derivative. It is an enantiomer of a benalaxyl-M.


The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A D-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is also related to or classified as D-altropyranose  .


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-palmitoyl (hexadecanoyl) derivative of eicosasphinganine. It is also related to or classified as C20 dihydroceramide  .


The molecule <smiles>C(CC(=O)N[C@@H](CSC(=O)CCC(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is dianion of S-succinylglutathione having anionic carboxy groups and a protonated primary amino group. It is a conjugate base of a S-succinylglutathione.


The molecule <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2</smiles> <smiles>CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2</smiles> is an organic heterotetracyclic compound and 19-membered macrocyclic lactam antibiotic originally isolated from the Ethiopian shrub Maytenus serrata but also found in other Maytenus species. It exhibits cytotoxicity against many tumour cell lines. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of tubulin modulator . It has the role of antimitotic . It has the role of plant metabolite .  It is also related to or classified as epoxide  . It is also related to or classified as organochlorine compound  .  It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as carbamate ester , organic heterotetracyclic compound , maytansinoid .


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 3 has been converted into its beta-D-glucoside. It has a role as a plant metabolite. It is a hydroxycinnamic acid, a monosaccharide derivative and a beta-D-glucoside. It derives from a trans-caffeic acid.


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O</smiles> is pGpG. It is a conjugate acid of pGpG(3-) . It is also related to or classified as 5'-phospho-(3'->5')-dinucleotide .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxyoctadecanoyl) derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide  .


The molecule <smiles>C/C=C(/C=O)\\[C@@H](CC=O)CC(=O)OCCC1=CC=C(C=C1)O</smiles> is a carboxylic ester that is the 2-(p-hydroxyphenyl)ethyl ester of (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid. Oleocanthal is found in olive oil but it is not clear whether the natural product is a mixture of E/Z isomers or a single isomer as the two isomers readily interconvert in solution; most pharmacological studies will have been performed using a mixture. It has a role as a plant metabolite, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antioxidant, a neuroprotective agent, an antineoplastic agent, an apoptosis inducer, a nutraceutical, a Hsp90 inhibitor, a non-steroidal anti-inflammatory drug and an anti-inflammatory agent. It is a dialdehyde, a member of phenols, a carboxylic ester and an enal. It derives from a 2-(4-hydroxyphenyl)ethanol.


The molecule <smiles>Cc1cc2ccccc2cc1C</smiles> <smiles>Cc1cc2ccccc2cc1C</smiles> is A dimethylnaphthalene carrying methyl groups at positions 2 and 3. It is also related to or classified as dimethylnaphthalene .


The molecule <smiles>C1C(=O)C2=CC=CC=C2C1=O</smiles> is a member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a member of indanones, a beta-diketone and an aromatic ketone.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-stearoyl (octadecanoyl) derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as N-stearoyl-sphingoid base  . It is also related to or classified as C20 phytoceramide  .


The molecule <smiles>CCOCC(C1=CC=CO1)OC</smiles> is a member of the class of furans that is furan substituted by a 2-ethoxy-1-methoxyethyl group at position 2. It has a role as a metabolite.


The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)N</smiles> is a benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina. It has a role as a topical anaesthetic, an antipruritic drug, an allergen and a sensitiser. It is a benzoate ester and a substituted aniline.


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxyoctadecanoyl) derivative of eicosasphinganine. It is also related to or classified as C20 dihydroceramide  .


The molecule <smiles>COC1=C(C=C2C=C(C=CC2=N1)CN3CCN(CC3)C(=N)N)CC4=CC=C(C=C4)Cl</smiles> is a member of the class of quinolines that is 2-methoixyquinoline carrying additional 4-chlorobenzyl and (4-carboxamidinopiperidin-1-yl)methyl substituents at positions 3 and 6 respectively. It has a role as an apoptosis inducer and an antifungal agent. It is a member of guanidines, a member of piperazines, a member of quinolines, an aromatic ether and a member of monochlorobenzenes.


The molecule <smiles>P(OC[C@@H](CO)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)[O-]</smiles> <smiles>P(OC[C@@H](CO)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)[O-]</smiles> is 2-arachidonoyl-sn-glycero-3-phospho-(1D-myo-inositol)(1-). Its functional parent is arachidonate . It is also related to or classified as 2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  .


The molecule <smiles>CCCC(=O)NC1=NC=NC2=C1N=CN2[C@@H]3[C@H]([C@@H]4[C@@H](O3)COP(=O)(O4)O)OC(=O)CCC</smiles> <smiles>CCCC(=O)NC1=NC=NC2=C1N=CN2[C@@H]3[C@H]([C@@H]4[C@@H](O3)COP(=O)(O4)O)OC(=O)CCC</smiles> is butanoic acid [(4aS,6S,7S,7aS)-2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester. It is also related to or classified as 3',5'-cyclic purine nucleotide .


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-stearoyl (octadecanoyl) derivative of eicosasphinganine. It is also related to or classified as N-stearoyl-sphingoid base  . It is also related to or classified as C20 dihydroceramide  .


The molecule <smiles>B(CCCC[C@@H](C(=O)O)N)(O)O</smiles> is l-Norleucine substituted at C-6 with a borono group. It is an organoboron compound and a non-proteinogenic L-alpha-amino acid. It derives from a L-norleucine. It is a conjugate acid of a (S)-2-amino-6-boronohexanoate.


The molecule <smiles>C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]</smiles> is the tetracarboxylic acid anion formed by deprotonation of two of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate base of an ethylenediaminetetraacetic acid. It is a conjugate acid of an EDTA(3-).


The molecule <smiles>Cc1ccc2cccc(C)c2c1</smiles> <smiles>Cc1ccc2cccc(C)c2c1</smiles> is A dimethylnaphthalene carrying methyl groups at positions 1 and 7. It is also related to or classified as dimethylnaphthalene .


The molecule <smiles>NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O</smiles> <smiles>NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O</smiles> is an amino acid zwitterion obtained from N(2)-(2-carboxyethyl)-L-arginine by the removal of a proton for both of the carboxy groups and the addition of a proton to the alpha-amino group and to the guanidyl group. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC</smiles> is A ceramide that is the N-(2-hydroxyeicosanoyl) derivative of 4-hydroxyeicosasphinganine. It is also related to or classified as C20 phytoceramide  .


The molecule <smiles>CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F</smiles> is the methyl ester of cloransulam. An inhibitor of acetohydroxyacid synthase (AHAS), it prevents the synthesis of amino acids in plants and is used as a herbicide for the control of post-emergence control of broad-leaved weeds in soybeans. It is not approved for use within the European Area. It has a role as a herbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor and an agrochemical. It is a methyl ester, a sulfonamide, a member of monochlorobenzenes, an organofluorine compound and a member of triazolopyrimidines. It derives from a cloransulam.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO</smiles> is N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1(=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])C([2H])([2H])[2H]</smiles> <smiles>C1(=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])C([2H])([2H])[2H]</smiles> is toluene-d8. It has the role of NMR solvent . It is also related to or classified as volatile organic compound , toluenes , methylbenzene , deuterated compound .