The molecule <smiles>CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2</smiles> is a member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative and a carcinogenic agent.


The molecule <smiles>CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1</smiles> <smiles>CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1</smiles> is A cationic fluorescent dye derived from 9-phenylxanthene. It has the role of fluorochrome . It is also related to or classified as iminium ion , xanthene dye .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA.


The molecule <smiles>C[C@H]1CC=C[C@@]2([C@@]1([C@H]3[C@@H]([C@H](O[C@H]3CC2)O)C)C)O</smiles> is a sesquiterpenoid that is 1,2,3a,4,5,5a,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 5a. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a cyclic ether, a diol, an organic heterotricyclic compound and a sesquiterpenoid.


The molecule <smiles>[H][C@]12[C@@H](CC[C@@H](C)[C@]11CCC(=C)[C@]21[H])C(C)C</smiles> <smiles>[H][C@]12[C@@H](CC[C@@H](C)[C@]11CCC(=C)[C@]21[H])C(C)C</smiles> is A tricyclic sesquiterpene, a constituent of the leaf oil cubebene obtained from a variety of species of flowering plant. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O</smiles> <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O</smiles> is (2S)-4-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H](CSN=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H](CSN=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the S-nitroso derivative of mycothiol. Its functional parent is mycothiol . It is also related to or classified as nitrosothio compound  .


The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O)C</smiles> is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)NC)(C=O)O</smiles> is a streptomycin phosphate, a nucleotide-oligosaccharide, an adenosine 5'-phosphate, an aldehyde, a member of guanidines and a purine ribonucleoside 5'-monophosphate. It derives from a streptomycin. It is a conjugate base of a 3''-adenylylstreptomycin(2+).


The molecule <smiles>C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]</smiles> is a nitroglycerol that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups. It acts as a prodrug, releasing nitric oxide to open blood vessels and so alleviate heart pain. It has a role as a vasodilator agent, a nitric oxide donor, an explosive, a prodrug, a tocolytic agent, a muscle relaxant and a xenobiotic.


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=C(NC4=C3C=CC(=C4)OC)C(=O)[C@H]5OC5(C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=C(NC4=C3C=CC(=C4)OC)C(=O)[C@H]5OC5(C)C)CCC2</smiles> is 19S,20-epoxy-18-oxotryprostatin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CC(=O)O)CNC(=O)CN</smiles> is an N-acyl-gamma-aminobutyric acid where the acyl group is specified as aminoacetyl. It is a glycine derivative and a N-acyl-gamma-aminobutyric acid.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


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


The molecule <smiles>CSc1nc(NC2CC2)nc(NC(C)(C)C)n1</smiles> <smiles>CSc1nc(NC2CC2)nc(NC(C)(C)C)n1</smiles> is A diamino-1,3,5-triazine that is  1,3,5-triazine-2,4-diamine carrying a N-tert-butyl, N'-cyclopropyl and a methylsulfanyl group at position 6. It has the role of xenobiotic . It has the role of antifouling biocide . It has the role of environmental contaminant . Its functional parent is 1,3,5-triazine-2,4-diamine . It is also related to or classified as aryl sulfide , diamino-1,3,5-triazine , cyclopropanes .


The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C=C4C=C(C(=C(C4=C3O)O)C(=O)N)O)O)O</smiles> is a member of the class of pretetramides in which the only additional substituent is a methyl group at position 6. It has a role as a bacterial metabolite. It derives from a Pretetramid. It is a conjugate acid of a 6-methylpretetramide(1-).


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C</smiles> is a 3beta-sterol and a steroid aldehyde. It derives from a 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholest-7-en-3beta-ol. It derives from a hydride of a 5alpha-cholest-7-ene.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> is N-[(4S,7R,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H](CS[As](O)([O-])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H](CS[As](O)([O-])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the anion resulting from the removal of a proton from the arsenate group of arseno-mycothiol. It is a conjugate acid of arseno-mycothiol(2-) . It is also related to or classified as organic anion .


The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)O</smiles> is an O-acylcarnitine compound having adipoyl as the acyl substituent. It has a role as a metabolite. It derives from an adipic acid. It is a conjugate acid of an O-adipoylcarnitine(1-).


The molecule <smiles>CCCCCC/C=C/C(=O)[H]</smiles> <smiles>CCCCCC/C=C/C(=O)[H]</smiles> is A monounsaturated fatty aldehyde that is (2E)-non-2-ene which is carrying an oxo group at position 1. It has the role of plant metabolite . It is also related to or classified as medium-chain fatty aldehyde  . It is also related to or classified as enal  . It is also related to or classified as monounsaturated fatty aldehyde .


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)C#CCC5CCCC5</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)C#CCC5CCCC5</smiles> is (6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)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>CC(C)[C@@H](C(=O)NCC(=O)NC1=CC2=CC=CC=C2C(=C1)OC)NC(=O)C3=CC=CC=C3</smiles> is a dipeptide amide obtained by formal condensation of the carboxy group of N-benzoyl-L-valylglycine with the amino group of 4-methoxy-2-naphthylamine. It has a role as a chromogenic compound. It is a member of naphthalenes, a dipeptide, an aromatic ether and a member of benzamides.


The molecule <smiles>CC(=O)N[C@@H](CS[As](O)(O)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H](CS[As](O)(O)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the dihydrogen arsenothioate resulting from the formal condensation of the thiol group of mycothiol with arsenic acid. It is a conjugate acid of arseno-mycothiol(1-) . It is also related to or classified as arsenic molecular entity .


The molecule <smiles>C1(=NC(=NC(=N1)Cl)Cl)Cl</smiles> is a chloro-1,3,5-triazine in which the triazine ring is substituted on each carbon by chlorine. Its main use is in the preparation of the triazine-class pesticides. It has a role as a cross-linking reagent. It is an organochlorine compound and a chloro-1,3,5-triazine.


The molecule <smiles>CN1O[Cu]2(ON(C)C=[S]2)[S]=C1</smiles> <smiles>CN1O[Cu]2(ON(C)C=[S]2)[S]=C1</smiles> is A copper coordination entity in which copper(2+) is coordinated to two molar equivalents of [methanethioyl(methyl)amino]oxidanide. It is an antibiotic from Pseudomonas aeruginosa. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of hepatotoxic agent . It has the role of bacterial metabolite . It is also related to or classified as copper coordination entity .


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)CCCN(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)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,10R)-12-[(2R)-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]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\CCCCC(=O)[H]</smiles> <smiles>CC/C=C\CCCCC(=O)[H]</smiles> is A monounsaturated fatty aldehyde that is (3Z)-non-3-ene which is carrying an oxo group at position 1. It has the role of plant metabolite . It is also related to or classified as medium-chain fatty aldehyde  . It is also related to or classified as monounsaturated fatty aldehyde , olefinic compound .


The molecule <smiles>O\C(C([O-])=O)=C(\Cl)/C=C/C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1</smiles> <smiles>O\C(C([O-])=O)=C(\Cl)/C=C/C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1</smiles> is an  oxo monocarboxylic acid anion that is the  conjugate base of 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid. It is also related to or classified as oxo monocarboxylic acid anion .


The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OC)/C3=CSC(=N3)N)SC1)C(=O)O</smiles> is a cephalosporin compound having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups. It has a role as a drug allergen and an antibacterial drug. It is a member of 1,3-thiazoles, an oxime O-ether and a cephalosporin. It is a conjugate acid of a cefotaxime(1-).


The molecule <smiles>OCC1CCCN1</smiles> <smiles>OCC1CCCN1</smiles> is an amino alcohol formed by reduction of the amino acid proline. It is also related to or classified as prolinols .


The molecule <smiles>CC[N+]1=C(/C=C/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>CC[N+]1=C(/C=C/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as cyanine dye , indolium ion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. 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(=CN2)C[C@H](C(=O)[O-])N</smiles> is the D-enantiomer of tryptophanate. It has a role as a bacterial metabolite. It is a conjugate base of a D-tryptophan. It is an enantiomer of a L-tryptophanate.


The molecule <smiles>CC(C)CN(C[C@@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> <smiles>CC(C)CN(C[C@@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> is N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(CN)C(O)=O</smiles> <smiles>CC(CN)C(O)=O</smiles> is A beta-amino-acid that is isobutyric acid in which one of the methyl hydrogens is substituted by an amino group. It has the role of metabolite . Its functional parent is isobutyric acid . It is a conjugate acid of 3-aminoisobutyrate . It is also related to or classified as beta-amino acid .


The molecule <smiles>CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)/C)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a prenyl group at position 2 and a geranyl group at position 5. Isolated from Cratoxylum cochinchinense, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a polyphenol and a member of xanthones.


The molecule <smiles>CCCNC(=O)C1=CC=CC=C1</smiles> is a member of the class the class of benzamides that is benzamide substituted by a propyl group at the N atom. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a benzamide.


The molecule <smiles>C[N+](=C(N)N)CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)[O-])N2C=CC(=NC2=O)N)[NH3+]</smiles> is a guanidinium ion that is the conjugate acid of blasticidin S. It is a guanidinium ion and an antibiotic antifungal agent. It is a conjugate acid of a blasticidin S.


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)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)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O</smiles> <smiles>CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O</smiles> is A methyluridine that consists of uridine bearing a single methyl substituent located at position O-2' on the ribose ring. It is also related to or classified as methyluridine .


The molecule <smiles>CC(CN)C([O-])=O</smiles> <smiles>CC(CN)C([O-])=O</smiles> is A beta-amino acid anion that is the conjugate base of 3-aminoisobutyric acid, arising from deprotonation of the carboxy group. It has the role of metabolite . It is also related to or classified as beta-amino-acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC=C</smiles> is an alkene that is nonacosane which has been dehydrogenated to introduce a double bond at the 1-2 position. It derives from a hydride of a nonacosane.


The molecule <smiles>C1=CC(=CC(=C1O[C@H]2CC[NH2+]C2)C3=CC(=C(C=C3)F)F)C(=O)NC4=CC=C(C(=C4)C5=CC=C(C=C5)F)O[C@H]6CC[NH2+]C6</smiles> <smiles>C1=CC(=CC(=C1O[C@H]2CC[NH2+]C2)C3=CC(=C(C=C3)F)F)C(=O)NC4=CC=C(C(=C4)C5=CC=C(C=C5)F)O[C@H]6CC[NH2+]C6</smiles> is an ammonium ion derivative that is the conjugate acid of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide, obtained by the protonation of the two pyrrolidine moieties. It is the major microspecies at pH 7.3. It is a conjugate acid of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide . It is also related to or classified as ammonium ion 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=NC=C3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)O)OO</smiles> is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a N-acyl-L-alanine, a lipid hydroperoxide and a N-(fatty acyl)-L-alpha-amino acid. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alaninate.


The molecule <smiles>[S-]</smiles> <smiles>[S-]</smiles> is sulfide(.1-). It is also related to or classified as monoatomic sulfur , inorganic radical anion .


The molecule <smiles>C(C(C)C[NH3+])([O-])=O</smiles> <smiles>C(C(C)C[NH3+])([O-])=O</smiles> is zwitterionic form of 3-aminoisobutyric acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of 3-aminoisobutyrate . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC(C)CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC(C)CCCCCCCCCC</smiles> is A phosphatidylinositol mannoside having the phosphatidyl moiety (with specific O-acyl groups) at the 1-position, a single mannosyl residue at the 2-position and a linear pentamannoside at position 6 of the inositol ring. It has the role of antigen . It is also related to or classified as phosphatidylinositol mannoside .


The molecule <smiles>C([C@@H](C(=O)O)NC(=O)[C@H](CS)N)O</smiles> is a dipeptide composed of L-cysteine and L-serine joined by a peptide linkage. It has a role as a metabolite. It is a dipeptide, a secondary carboxamide, a primary alcohol, a primary amino compound, a thiol and a carboxylic acid. It derives from a L-cysteine and a L-serine.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4R,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C=C(C=C1)O)CCC2[C@@H]3CCC([C@]3(CCC2=O)C)O</smiles> is a seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has a role as a bacterial metabolite. It is a seco-androstane, a hydroxytoluene and a cyclic ketone.


The molecule <smiles>CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C</smiles> <smiles>CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C</smiles> is A cationic fluorescent dye derived from 9-phenylxanthene. It has the role of fluorochrome . It is also related to or classified as iminium ion , xanthene dye .


The molecule <smiles>CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)=O</smiles> is A L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom. It is a conjugate acid of N-benzyloxycarbonyl-L-leucinate . It is also related to or classified as carbamate ester , L-leucine derivative .


The molecule <smiles>CN(C)C(=N)NCCC[C@H](N)C(O)=O</smiles> <smiles>CN(C)C(=N)NCCC[C@H](N)C(O)=O</smiles> is A L-arginine derivative  having two methyl groups both attached to the primary amino moiety of the guanidino group. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as guanidines , non-proteinogenic L-alpha-amino acid , L-arginine derivative , dimethylarginine .


The molecule <smiles>CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)Cl)N</smiles> is a member of the class of pyrazolopyrimidine that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 4-chlorophenyl substituents at positions 1 and 3 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and a beta-adrenergic antagonist. It is a pyrazolopyrimidine, an aromatic amine and a member of monochlorobenzenes.


The molecule <smiles>[H][C@]12CN(C)[C@]([H])(C[NH2+]1)CC1=C[C@]([H])(C(=O)CC1)[C@]1([H])C=C(CCC1=O)C2</smiles> <smiles>[H][C@]12CN(C)[C@]([H])(C[NH2+]1)CC1=C[C@]([H])(C(=O)CC1)[C@]1([H])C=C(CCC1=O)C2</smiles> is A secondary ammonium ion that is the conjugate acid of herquline B resulting from the protonation of the secondary amino group; Major species at pH 7.3. It is a conjugate acid of herquline B . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C([O-])=O)OP(O)(O)=O</smiles> <smiles>O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C([O-])=O)OP(O)(O)=O</smiles> is A carbohydrate acid derivative anion arising from selective deprotonation of the carboxy function of D-glucuronic acid 1-phosphate. It has the role of human metabolite . Its functional parent is D-glucuronate . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


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


The molecule <smiles>CC(C)(C)C1=CC2=C(C=C1)C(=C(C=C2)C(C)(C)C)S(=O)(=O)[O-].[Na+]</smiles> is the sodium salt of dibunic acid. It is used as a cough suppressant. It has a role as an antitussive. It is an organic sodium salt and an organosulfonate salt. It contains a dibunate.


The molecule <smiles>O[C@H]1C=C(C=C[C@]1(O)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@H]1C=C(C=C[C@]1(O)C([O-])=O)C([O-])=O</smiles> is conjugate base of (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)[O-]</smiles> is an organic anion that is the conjugate base of aureusidin, arising from selective deprotonation of the hydroxy group at position 6 of the benzofuran moiety; major species at pH 7.3. It is a conjugate base of an aureusidin.


The molecule <smiles>C[C@@H](NC(=O)[C@@H](N)CCCCN)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](N)CCCCN)C(O)=O</smiles> is A dipeptide formed from L-lysyl and D-alanyl residues. It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate.


The molecule <smiles>CCC(=O)N(C1CCNCC1)C2=CC=CC=C2</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 4-(N'-phenyl)piperidin-4-amine with propanoic acid. A major metabolite of fentanyl. It has a role as an opioid analgesic and a drug metabolite. It is an anilide, a member of piperidines and a monocarboxylic acid amide.


The molecule <smiles>CC[N+]1=C(/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>CC[N+]1=C(/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine groups at each end. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as cyanine dye , indolium ion .


The molecule <smiles>O[C@H]1CC[C@@H](CC1=O)C([O-])=O</smiles> <smiles>O[C@H]1CC[C@@H](CC1=O)C([O-])=O</smiles> is conjugate base of (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid. It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O</smiles> is conjugate base of CDP-choline(1+) arising from deprotonation of the diphosphate function. It is a conjugate base of a CDP-choline(1+).


The molecule <smiles>C[C@@H](C1=CN=C(C=C1)C(F)(F)F)[S@](=NC#N)(=O)C</smiles> is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has R configuration at the sulfur atom and S configuration at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (RC,SS)-sulfoxaflor.


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


The molecule <smiles>CN(c1ccc(cc1)S(O)(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S(O)(=O)=O</smiles> <smiles>CN(c1ccc(cc1)S(O)(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S(O)(=O)=O</smiles> is A cationic fluorescent dye derived from 9-phenylxanthene. It has the role of fluorochrome . It is also related to or classified as iminium ion , xanthene dye .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O</smiles> is a tetrahydroxyflavone that consists of isoorientin substituted by a rhamnosyl moiety at position 2". It has a role as an antifeedant and a plant metabolite. It is a tetrahydroxyflavone and a flavone C-glycoside. It derives from an isoorientin.


The molecule <smiles>CN1CCCCN2[C@@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> <smiles>CN1CCCCN2[C@@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is [(8R,9S,10S)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O</smiles> is a branched, long-chain saturated fatty acid composed of pentadecanoic acid having methyl substituents at the 2-, 6-, 10- and 14-positions. It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of a pristanate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d38:1). It derives from a 15-methylhexadecasphing-4-enine and a henicosanoic acid.


The molecule <smiles>[Ar]</smiles> <smiles>[Ar]</smiles> is argon atom. It is also related to or classified as noble gas atom , p-block element atom .


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


The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)OC(=O)C</smiles> is a 20-oxo steroid obtained by acetylation of the 17-hydroxy group of (11beta,17alpha)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-ol (ulipristal). A selective progesterone receptor modulator, which is employed as an emergency contraceptive. It has a role as a contraceptive drug, a progestin and a progesterone receptor modulator. It is a 3-oxo-Delta(4) steroid, a steroid ester, an acetate ester, a 20-oxo steroid and a tertiary amino compound. It derives from an estradiol.


The molecule <smiles>C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)NC(=O)[C@H](CCN)O)N)N</smiles> is a kanamycin that is kanamycin B bearing an N-(2S)-4-amino-2-hydroxybutyryl group on the aminocyclitol ring. It has a role as an antimicrobial agent, a protein synthesis inhibitor, an antibacterial agent and an antibacterial drug. It is a member of kanamycins and an aminoglycoside. It derives from a kanamycin B.


The molecule <smiles>CC(=O)N[C@@H](CS[As]([O-])([O-])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H](CS[As]([O-])([O-])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the dianion resulting from the removal of both protons from the arsenate group of arseno-mycothiol. It is also related to or classified as organic anion .


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C(C=C1)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)O)C(=O)O)(C)N)O</smiles> is a semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has a role as an antibacterial drug and an antimicrobial agent. It is a disaccharide derivative, a glycopeptide and a semisynthetic derivative. It derives from a vancomycin aglycone.


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a folic acid derivative acted upon by dihydrofolate reductase to produce tetrahydrofolic acid. It interacts with bacteria during cell division and is targeted by various drugs to prevent nucleic acid synthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dihydrofolate(2-).


The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is a glycerophosphoserine that is L-serine in which the side-chain is substituted by an archaetidyl group. It is an ether lipid and a L-serine derivative. It is a conjugate acid of a 2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine(1-).


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCOCC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCOCC3</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol having the structure of desmosterol with an extra double bond at C-7--C-8. It has a role as a human metabolite and a mouse metabolite. It derives from a desmosterol.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[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)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,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]-2-phenylacetamide. 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=C1CC=O)[N+](=O)[O-])[O-]</smiles> is a phenolate anion that is the conjugate base of 4-hydroxy-3-nitrophenylacetaldehyde; major species at pH 7.3 It is a conjugate base of a 4-hydroxy-3-nitrophenylacetaldehyde.


The molecule <smiles>CCN1C(=O)CC(SC[C@H](NC(C)=O)C(O)=O)C1=O</smiles> <smiles>CCN1C(=O)CC(SC[C@H](NC(C)=O)C(O)=O)C1=O</smiles> is an S-substituted N-acetyl-L-cysteine arising from formal 1,4-addition of the side-chain sulfur atom to N-ethylmaleimide. Its functional parent is N-ethylsuccinimide . It is also related to or classified as organic sulfide  . It is also related to or classified as S-substituted N-acetyl-L-cysteine  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)O</smiles> is an amino disaccharide consisting of an N-acetylglucosamine having an N-acetyl-9-O-acetylneuraminic acid attached via an alpha-(2->6)-linkage. It has a role as an epitope.


The molecule <smiles>C(C(=O)O)[As](=O)(O)O</smiles> is an organoarsonic acid that is methylarsonic acid in which one of the hydrogens of the methyl group is replaced by a carboxy group. It is an organoarsonic acid and a monocarboxylic acid. It is a conjugate acid of an arsonoacetic acid anion.


The molecule <smiles>C12=C(OC(C3=CC=C(OC)C=C3)=C(C1=O)O)C=C(OC)C=C2O</smiles> <smiles>C12=C(OC(C3=CC=C(OC)C=C3)=C(C1=O)O)C=C(OC)C=C2O</smiles> is A dimethoxyflavone that is kaempferol in which the hydroxy groups at position 4' and 7 have been replaced by methoxy groups. It is a component of bee glue and has been isolated from several plant species including Betula exilis, Zingiber mekongense and Alpinia flabellata. It has the role of antioxidant . It has the role of plant metabolite . Its functional parent is kaempferol . It is a conjugate acid of 7,4'-O-dimethylkaempferol 3-olate .  It is also related to or classified as flavonols  . It is also related to or classified as dimethoxyflavone , dihydroxyflavone .


The molecule <smiles>Cn1cnc(CCN)c1</smiles> <smiles>Cn1cnc(CCN)c1</smiles> is A primary amino compound that is the N(tele)-methyl derivative of histamine. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is histamine . It is also related to or classified as imidazoles , primary amino 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=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC</smiles> is a phosphatidylcholine 12:0 in which both acyl groups are specified as hexanoyl. It has a role as a surfactant. It derives from a hexanoic acid.


The molecule <smiles>CC(C)c1ccc(cc1)\C=C1\C(C)=C(CC(O)=O)c2cc(F)ccc12</smiles> <smiles>CC(C)c1ccc(cc1)\C=C1\C(C)=C(CC(O)=O)c2cc(F)ccc12</smiles> is A sulindac-based non-steroidal anti-inflammatory drug. It has the role of non-steroidal anti-inflammatory drug . Its functional parent is acetic acid . It is also related to or classified as organofluorine compound  .


The molecule <smiles>CCCN1CCC[C@H]2[C@H]1CC3=C(C2)NN=C3</smiles> is a pyrazoloquinoline that is (4aR,8aR)-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline substituted by a propyl group at position 5. It acts as a dopamine agonist. It has a role as a dopamine agonist.


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C(CCCCCCCC(C(=O)O)=O)CC</smiles> <smiles>C(CCCCCCCC(C(=O)O)=O)CC</smiles> is an oxo fatty acid that is dodecanoic acid (lauric acid) which is substituted at position 2 by an oxo group. It is a conjugate acid of 2-oxododecanoate . It is also related to or classified as ketone  . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as oxo fatty acid .


The molecule <smiles>[NH3+]CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+]CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of N(2)-succinyl-L-ornithine.  It is also related to or classified as N-acyl-L-alpha-amino acid anion  . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>CCC(=O)[O-].CC[NH3+]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of propanoic acid and ethylamine. It contains an ethylaminium and a propionate.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4R,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(CC(=O)C)C=C4CCC3C(=C2C(=O)C=5C1=C(O)C(OC)=CC5O)O)C(=O)O</smiles> <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(CC(=O)C)C=C4CCC3C(=C2C(=O)C=5C1=C(O)C(OC)=CC5O)O)C(=O)O</smiles> is Fredericamycin C2. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C.[Br-]</smiles> is the bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium. It has a role as a dye and a colorimetric reagent. It contains a 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium.


The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8S,9S,10R)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentanoic acid. It derives from a coenzyme A and a valeric acid. It is a conjugate acid of a pentanoyl-CoA(4-).


The molecule <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@H]4OC5OC(C(O)C(C5)OC)C)[C@H]([C@@H]3O)OC(=O)C)C(O)=C(C6OC(C(O)C(C6)O)C)C=C2</smiles> <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@H]4OC5OC(C(O)C(C5)OC)C)[C@H]([C@@H]3O)OC(=O)C)C(O)=C(C6OC(C(O)C(C6)O)C)C=C2</smiles> is Chattamycin A.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>[H+].CCN(CC)CCNC(=O)C1=CC=C(C=C1)N.[Cl-]</smiles> is a hydrochloride which has procainamide as the amino component. It has a role as an anti-arrhythmia drug. It contains a procainamide.


The molecule <smiles>C12=C(OC(C3=CC=C(OC)C=C3)=C(C1=O)[O-])C=C(OC)C=C2O</smiles> <smiles>C12=C(OC(C3=CC=C(OC)C=C3)=C(C1=O)[O-])C=C(OC)C=C2O</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CN1CCCC(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> <smiles>CN1CCCC(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> is LSM-38344. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>COC(=O)C1=C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran substituted by hydroxy groups at positions 4 and 6, a 3,4-dihydroxyphenyl group at position 2 and a methoxy carbonyl at position 3. Isolated from black colored rice bran of Oryza sativa, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of 1-benzofurans, a polyphenol and a carboxylic ester.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC[C@]2([C@@]([C@H](C1)O)(CO)C)[H])(CC[C@@]4([C@@H](CCCC(C)C)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC[C@]2([C@@]([C@H](C1)O)(CO)C)[H])(CC[C@@]4([C@@H](CCCC(C)C)C)[H])[H])C)[H])C</smiles> is 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholest-7-en-3beta-ol. Its functional parent is 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol . It is also related to or classified as 3beta-hydroxy steroid  .


The molecule <smiles>C1COCC[NH+]1CCCS(=O)(=O)[O-]</smiles> is a member of the class of MOPS that is morpholine substituted by a 3-sulfonatopropyl group at the nitrogen atom. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholino)propanesulfonic acid.


The molecule <smiles>[H]OS([O])(=O)=O</smiles> <smiles>[H]OS([O])(=O)=O</smiles> is hydroxidotrioxidosulfur(.). It is a conjugate acid of tetraoxidosulfate(.1-) . It is also related to or classified as sulfur oxoacid .


The molecule <smiles>C(=O)(N)NO</smiles> is a member of the class of ureas that is urea in which one of the hydrogens is replaced by a hydroxy group. An antineoplastic used in the treatment of chronic myeloid leukaemia as well as for sickle-cell disease. It has a role as a DNA synthesis inhibitor, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, an antineoplastic agent, a genotoxin, an antimetabolite, a teratogenic agent, a radical scavenger, an immunomodulator and an antimitotic. It is a member of ureas and a one-carbon compound.


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


The molecule <smiles>CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCCCO</smiles> is a nucleobase analogue that is uracil substituted with a (5-hydroxypentyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is 1-(2,5-difluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C[C@@H](C(=O)[O-])NC(=O)CCC(=O)[O-])CNC(=O)N</smiles> is dianion of N(2)-succinyl-L-citrulline arsing from deprotonation of both carboxylic acid groups. It is a conjugate base of a N(2)-succinyl-L-citrulline.


The molecule <smiles>[C@]12(C(CCC(=C1)C[C@H]3CN[C@H](CN3)CC4=C[C@]2(C(CC4)=O)[H])=O)[H]</smiles> <smiles>[C@]12(C(CCC(=C1)C[C@H]3CN[C@H](CN3)CC4=C[C@]2(C(CC4)=O)[H])=O)[H]</smiles> is an organic heterotetracyclic compound that is (1R,1'R)-[1,1'-bi(cyclohex-2-en-1-yl)]-6,6'-dione in which position 3 of each ring is joined to a methyl substituent of (2S,5S)-dimethylpiperazine. It is also related to or classified as piperazines , bridged compound , organic heterotetracyclic compound , cyclic ketone , azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position. It has the role of epitope . It is also related to or classified as alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-D-Galp  .


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,7R,8S)-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>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+]</smiles> is a 2-acyl-sn-glycero-3-phosphoserine(1-) in which the 2-acyl group is specified as arachidonoyl. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phospho-L-serine.


The molecule <smiles>CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)[N+](=C1)C</smiles> is a cationic ergot alkaloid that is the 6,8-dimethyl-6,7,8,9-tetradehydro derivative of ergoline. It is an ergot alkaloid and an organic cation. It derives from a hydride of an ergoline.


The molecule <smiles>C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C</smiles> is a carbamate ester and an indole alkaloid. It has a role as a miotic, an EC 3.1.1.8 (cholinesterase) inhibitor and an antidote to curare poisoning.


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,10S)-12-[(2R)-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>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It has the role of epitope . It has the role of antigen . It is also related to or classified as alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9S,10S)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C/C(=C/C=C(\\C(=O)O)/O)/C(=O)O</smiles> is a dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at positions 2 and 5 are substituted by hydroxy and methyl groups, respectively. It is an enol and a polyunsaturated dicarboxylic acid. It derives from a cis,cis-muconic acid.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone and a glycosyloxyflavone. It derives from an isoscoparin and a trans-sinapic acid.


The molecule <smiles>N[C@@H]([C@H](O)CC(O)=O)C(O)=O</smiles> <smiles>N[C@@H]([C@H](O)CC(O)=O)C(O)=O</smiles> is (R)-3-hydroxy-L-glutamic acid. It is a conjugate acid of (3R)-3-hydroxy-L-glutamate(1-) . It is also related to or classified as 3-hydroxy-L-glutamic acid  .


The molecule <smiles>CCCCCCCCC(CCCCCCCCC(=O)O)O</smiles> is a hydroxy fatty acid that is octadecanoic acid carrying a hydroxy group at position 10. It has a role as a bacterial xenobiotic metabolite. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 10-hydroxyoctadecanoate.


The molecule <smiles>O=C(O[C@H]1[C@@H]2C=C[C@H]([C@@H](CC)C)[C@@]([C@H]2[C@H](C)C[C@H]1O)(C(=O)CCO)C)/C=C(/CC(=O)OCCC3=CC=C(O)C=C3)\C</smiles> <smiles>O=C(O[C@H]1[C@@H]2C=C[C@H]([C@@H](CC)C)[C@@]([C@H]2[C@H](C)C[C@H]1O)(C(=O)CCO)C)/C=C(/CC(=O)OCCC3=CC=C(O)C=C3)\C</smiles> is Tandyukisin E. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C1=CC(=C(C=C1CC[NH3+])O)OS(=O)(=O)[O-]</smiles> is a zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 4-O-sulfate; major species at pH 7.3. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a tautomer of a dopamine 4-O-sulfate.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp with beta-configuration at the reducing end anomeric centre. It has the role of epitope . It is also related to or classified as alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc  .


The molecule <smiles>CCCCC(C)(C/C=C/C1C(CC(=O)C1CCCCCCC(=O)OC)O)O</smiles> is a beta-hydroxyketone that is 3-hydroxycyclopentanone in which a hydrogen at position 4 is replaced by a (1E)-4-hydroxy-4-methyloct-1-en-1-yl group and a hydrogen at position 5 is replaced by a 7-methoxy-7-oxoheptyl group. It is a tertiary alcohol, a secondary alcohol, a beta-hydroxy ketone, a cyclic ketone and a methyl ester.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](O)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(O)(CC(CC)C)C</smiles> <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](O)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(O)(CC(CC)C)C</smiles> is Squalestatin V2. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[C@]12(C(CCC(=C1)C[C@H]3CN[C@H](C[NH2+]3)CC4=C[C@]2(C(CC4)=O)[H])=O)[H]</smiles> <smiles>[C@]12(C(CCC(=C1)C[C@H]3CN[C@H](C[NH2+]3)CC4=C[C@]2(C(CC4)=O)[H])=O)[H]</smiles> is A secondary ammonium ion resulting from the protonation of one of the amino groups of (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione. This is compound 7 of pmid:27690412. Its functional parent is herquline A(1+) . It is a conjugate acid of (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>C[C@](C1=CC=C(C=C1)C(=O)O)(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is alanine in which the alpha-hydrogen is replaced by a 4-carboxyphenyl group (the S-enantiomer). It is a non-selective group I/group II metabotropic glutamate receptor (mGluR) antagonist. It has a role as a metabotropic glutamate receptor antagonist.


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


The molecule <smiles>CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C</smiles> is an ether that is the 2-acetyl-4-(butanoylamino)phenyl ether of the primary hydroxy group of 3-(propan-2-ylamino)propane-1,2-diol. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and a sympathomimetic agent. It is a member of ethanolamines, a propanolamine, a secondary amino compound, an ether, a monocarboxylic acid amide and an aromatic amide. It is a conjugate base of an acebutolol(1+).


The molecule <smiles>C/C(=C\\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)/CCO</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of anhydromevalonic acid. It has a role as a coenzyme and an Aspergillus metabolite. It is a homoallylic alcohol and a hydroxyacyl-CoA.


The molecule <smiles>CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O</smiles> <smiles>CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O</smiles> is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H]1OC[C@@H](O)[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@@H](NC(=O)C)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H]1OC[C@@H](O)[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@@H](NC(=O)C)CO)CO</smiles> is an aminopentasaccharide that is 2-acetamido-D-alactitol which has been glycosylated at positions 3 and 6 by 2-acetamido-beta-D-glucopyranosyl and alpha-L-fucosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-beta-D-glucopyranosyl groups, respectively. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc . It is also related to or classified as acetamides , amino pentasaccharide .


The molecule <smiles>CC1=NCC[C@H](N1)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ectoine. It is a conjugate base of an ectoine.


The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5</smiles> <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5</smiles> is (6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(O)=O</smiles> is the S-phenacyl derivative of N-acetyl-L-cysteine. Its functional parent is acetophenone . It is also related to or classified as organic sulfide  . It is also related to or classified as S-substituted N-acetyl-L-cysteine  .


The molecule <smiles>CC1=CC(=CC2=C1C(=CC(=O)O2)OC)O</smiles> is a member of the class of hydroxycoumarins that is coumarin which is substituted by methoxy, methyl, and hydroxy groups at positions 4, 5 and 7, respectively. It has a role as a fungal metabolite. It is an aromatic ether and a hydroxycoumarin. It derives from a 4,7-dihydroxy-5-methylcoumarin.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H]1OC[C@H]4OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]4O)CO</smiles> <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H]1OC[C@H]4OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]4O)CO</smiles> is A branched amino tetrasaccharide that is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc in which position 3 of the non-terminal 2-acetamido-beta-D-glucopyranoysyl residue has been glycosylated by an alpha-L-fucosyl group (6-deoxy-alpha-L-galactosyl group). Its functional parent is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc . It is also related to or classified as acetamides , amino tetrasaccharide .


The molecule <smiles>C/C(=C\\CO)/CC/C=C(\\C)/C=O</smiles> is a monoterpenoid that is geraniol bearing an oxo substituent at position 8. It is a monoterpenoid, a member of prenols and an enal.


The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)O[C@@H]2O[C@H]([C@H](OC)[C@H]([C@H]2OC)OC(=O)CCC(=O)O)C)C)CCCCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)O[C@@H]2O[C@H]([C@H](OC)[C@H]([C@H]2OC)OC(=O)CCC(=O)O)C)C)CCCCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin H. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. 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]([C@H]([C@@H]([C@H]1N)O[C@@H]2C(=O)[C@H]([C@@H]([C@H](O2)CN)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N</smiles> is a kanamycin obtained by dehydrogenation at position 2' of kanamycin A. It derives from a kanamycin A. It is a conjugate base of a 2'-oxokanamycin(4+).


The molecule <smiles>CCC1CC1CC2CC2C[C@H]([C@@H](CC)C(=O)O)O</smiles> is a class of mycolic acids characterized by the presence of two cis cyclopropyl groups in the meromycolic chain. It is an organic molecular entity and a mycolic acid. It is a conjugate acid of an an alpha-mycolate.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O</smiles> <smiles>C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O</smiles> is A toxic anthracycline antibiotic that is produced by Actinomadura carminata and also has potent antineoplastic activity. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as aminoglycoside antibiotic , p-quinones , anthracycline antibiotic , tetracenequinones .


The molecule <smiles>C1=CC(=CC=C1[N+]#N)S(=O)(=O)[O-]</smiles> is the aromatic diazonium ion that is diazotised 4-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.


The molecule <smiles>CC1CC[C@H](CC1OO)C(C)=C</smiles> <smiles>CC1CC[C@H](CC1OO)C(C)=C</smiles> is A peroxol (hydroperoxide) derived from (R)-limonene. It has the role of allergen . It has the role of hapten . It is also related to or classified as peroxol  .


The molecule <smiles>O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1</smiles> <smiles>O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1</smiles> is A cationic fluorescent dye derived from 9-phenylxanthene. It has the role of fluorochrome . It is also related to or classified as iminium ion , xanthene dye .


The molecule <smiles>CC1=C(C=C(C(=C1O)C=O)CC(=O)C)O</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxopropyl groups, respectively. It has a role as an Aspergillus metabolite and an antibacterial agent. It is a dihydroxybenzaldehyde, a polyketide and a methyl ketone.


The molecule <smiles>OC(=O)C1CCCCC1</smiles> <smiles>OC(=O)C1CCCCC1</smiles> is A monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. It is a conjugate acid of cyclohexanecarboxylate . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A fully saturated D-mannose polyisoprenoid phosphoglycolipid (C32 chain-length) obtained from Mycobacterium tuberculosis.  It is also related to or classified as glycophospholipid  . It is also related to or classified as mannose phosphate .


The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)OS(=O)(=O)O</smiles> is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is an androstane sulfate, a 17beta-hydroxy steroid and a 5alpha-androstane-3beta,17beta-diol monosulfate(1-). It is a conjugate acid of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate(1-).


The molecule <smiles>C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O</smiles> is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bisphenol. It derives from a diphenyl sulfone.


The molecule <smiles>[H][C@]12CN(C)[C@]([H])(CN1)CC1=C[C@]([H])(C(=O)CC1)[C@]1([H])C=C(CCC1=O)C2</smiles> <smiles>[H][C@]12CN(C)[C@]([H])(CN1)CC1=C[C@]([H])(C(=O)CC1)[C@]1([H])C=C(CCC1=O)C2</smiles> is an alkaloid comprising of  a piperazine and cyclohexenone ring systems. Isolated from Penicillium herquei, it exhibits inhibitory activity against platelet aggregation. It has the role of platelet aggregation inhibitor . It has the role of Penicillium metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound , cyclic ketone , secondary amino compound , tertiary amino compound .


The molecule <smiles>OS(=O)CCNC(=N)NP(O)(O)=O</smiles> <smiles>OS(=O)CCNC(=N)NP(O)(O)=O</smiles> is N(omega)-phosphohypotaurocyamine. Its functional parent is hypotaurocyamine . It is a conjugate acid of N(omega)-phosphohypotaurocyamine(2-) . It is also related to or classified as phosphoramide .


The molecule <smiles>C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C</smiles> is a microcystin consisting of D-alanyl, L-arginyl, (3S)-3-methyl-D-beta-aspartyl, L-arginyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a xenobiotic, an environmental contaminant and a bacterial metabolite. It is an organic molecular entity and a microcystin.


The molecule <smiles>[C@]12(C(C=CC(=C1)C[C@@H]3NC[C@@H]([NH2+]C3)CC=4C=CC([C-]2C4)=O)=O)[H]</smiles> <smiles>[C@]12(C(C=CC(=C1)C[C@@H]3NC[C@@H]([NH2+]C3)CC=4C=CC([C-]2C4)=O)=O)[H]</smiles> is this is the major tautomer at pH 7.3 of compound 13 of pmid:27690412. Its functional parent is herquline A(1+) . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCC1C(O1)C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 13. It is an epoxy(hydroxy)icosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate.


The molecule <smiles>CC(CC=1C=C2CCC3=C(C2=C(C1C(=O)O)O)C(=C4C(C=5C=CC=C(C5OC4=C3O)O[C@]6([C@]([C@@](C=C(C(=O)O)O6)([H])O)([H])O)[H])=O)O)=O</smiles> <smiles>CC(CC=1C=C2CCC3=C(C2=C(C1C(=O)O)O)C(=C4C(C=5C=CC=C(C5OC4=C3O)O[C@]6([C@]([C@@](C=C(C(=O)O)O6)([H])O)([H])O)[H])=O)O)=O</smiles> is chrexanthomycin A. It has the role of radical scavenger . It is also related to or classified as organic molecular entity .


The molecule <smiles>CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.Cl</smiles> is the hydrochloride salt of demeclocycline. A tetracycline antibiotic, it is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has a role as an antibacterial drug. It contains a demeclocycline.


The molecule <smiles>[O-]C(=O)CNC(=O)Cc1ccccc1</smiles> <smiles>[O-]C(=O)CNC(=O)Cc1ccccc1</smiles> is A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of phenylacetylglycine. The major species of phenylacetylglycine at pH 7.3. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(/C(=C/[P+](=O)O)/C(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is succinic acid substituted at position 2 by a phosphinomethylidene group. It is a member of phosphinic acids and a dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 2-(phosphinatomethylidene)succinate(3-).


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CC=CC=N4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CC=CC=N4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N)NC(=O)/C=N/OCCO[C@@H]3[C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O</smiles> is a glycopeptide consisting of the Ara6 epitope attached to an Ala-Asn-Ser-Ser-Phe-Ala-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It contains a beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-yl group.


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


The molecule <smiles>CC(=O)OCC[C@H](N)C(O)=O</smiles> <smiles>CC(=O)OCC[C@H](N)C(O)=O</smiles> is the O-acetyl derivative of L-homoserine. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is L-homoserine .  It is also related to or classified as O-acetylhomoserine  . It is also related to or classified as acetyl-amino acid .


The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside having a 4-methylumbelliferyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a member of coumarins, a monosaccharide derivative and a beta-D-glucoside. It derives from a 4-methylumbelliferone.


The molecule <smiles>O=C1[C@]2(OC(=O)[C@@H](C2CC3C1CO[C@H]([C@H]3O)CCC(C)C)C(=O)CCCC)C</smiles> <smiles>O=C1[C@]2(OC(=O)[C@@H](C2CC3C1CO[C@H]([C@H]3O)CCC(C)C)C(=O)CCCC)C</smiles> is Sorghumflavin A. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S)-2,4-dimethyldocosanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


The molecule <smiles>C=1C=C(OCCN[C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC.Cl</smiles> <smiles>C=1C=C(OCCN[C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC.Cl</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of tamulosin and hydrogen chloride. It has the role of antineoplastic agent . It has the role of alpha-adrenergic antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N</smiles> is a dipeptide formed from L-tryptophan and L-alanine residues. It has a role as a metabolite. It derives from a L-tryptophan and a L-alanine.


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)OS(=O)(=O)[O-])C</smiles> is a steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of glycochenodeoxycholic acid 7-sulfate. It is a steroid sulfate oxoanion and a glycochenodeoxycholic acid sulfate anion. It is a conjugate base of a glycochenodeoxycholic acid 7-sulfate.


The molecule <smiles>CC(C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O</smiles> <smiles>CC(C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O</smiles> is colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. Its functional parent is colistin B . It is a conjugate acid of colistimethate B(5-) . It is also related to or classified as peptide antibiotic , amino sulfonic acid , polymyxin .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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@@H](C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O</smiles> <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O</smiles> is colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. Its functional parent is colistin A . It is a conjugate acid of colistimethate A(5-) . It is also related to or classified as peptide antibiotic , amino sulfonic acid , polymyxin .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C=1C=C(OCCN[C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC.Cl</smiles> <smiles>C=1C=C(OCCN[C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC.Cl</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of ent-tamulosin and hydrogen chloride. It is also related to or classified as hydrochloride .


The molecule <smiles>CCCCCCCCCCCCCC(C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is the 2-hydroxy-3-methylhexadecanoyl derivative of coenzyme A. It derives from a 2-hydroxy-3-methylhexadecanoic acid. It is a conjugate acid of a 2-hydroxy-3-methylhexadecanoyl-CoA(4-).


The molecule <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O</smiles> <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O</smiles> is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>O(C[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OCCCCCCS)N)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)COP(O)(OCCN)=O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> <smiles>O(C[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OCCCCCCS)N)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)COP(O)(OCCN)=O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is A linear pentasaccharide derivative consisting of an alpha-D-mannose residue, a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two further alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is also related to or classified as glycoside  . It is also related to or classified as pentasaccharide derivative .


The molecule <smiles>[B-]1(N2C(=CC=C2C3=CC=C(C=C3)OC)C=C4[N+]1=C(C(=C4C)CCC(=O)NCCCCCC(=O)ON5C(=O)CCC5=O)C)(F)F</smiles> is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. 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)CSCCC(CCCCC(=O)O)SCC2=CC=CC=C2</smiles> <smiles>C1=CC=C(C=C1)CSCCC(CCCCC(=O)O)SCC2=CC=CC=C2</smiles> is devimistat. It has the role of antineoplastic agent . It has the role of EC 1.2.* (oxidoreductase acting on donor aldehyde/oxo group) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C=1C=C(OCCN[C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC</smiles> <smiles>C=1C=C(OCCN[C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC</smiles> is A 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration. The enantiomer of tamsulosin. It is also related to or classified as 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide  .


The molecule <smiles>C1=CC(=O)NC=C1C(=O)CCC(=O)[O-]</smiles> is a 4-oxo monocarboxylic acid anion that is the conjugate base of 4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid.


The molecule <smiles>C[C@H](CC[C@H]([C@H]([C@H](CO)O)O)O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C</smiles> is a hopanoid that is bacteriohopane carrying four hydroxy substituents at positions 32, 33, 34 and 35. It has a role as a lipoxygenase inhibitor, a bacterial metabolite and an antimicrobial agent. It is a hopanoid and a tetrol.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-cyclohexyl-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1SCCCOCC1</smiles> <smiles>C1SCCCOCC1</smiles> is an oxathiocane in which the oxygen and sulfur atoms are at positions 1 and 5 respectively. It is also related to or classified as oxathiocane , aliphatic sulfide , cyclic ether .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F</smiles> is LSM-38403. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O</smiles> is a flavanone glycoside that is hesperidin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a monohydroxyflavanone, a dimethoxyflavanone, a disaccharide derivative, a flavanone glycoside, a rutinoside, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones. It derives from a hesperidin.


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)NC(C)C</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)NC(C)C</smiles> is N-[(3S,9R,10S)-12-[(2S)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)[O-]</smiles> is a thiamine phosphate. It is a conjugate base of a thiamine(1+) monophosphate. It is a conjugate acid of a thiamine(1+) monophosphate(2-).


The molecule <smiles>C=1(C=CC=CC1NC(=O)/C=C/C=2C=CC=CC2)SCCCN(C)C.Cl</smiles> <smiles>C=1(C=CC=CC1NC(=O)/C=C/C=2C=CC=CC2)SCCCN(C)C.Cl</smiles> is the hydrochloride salt of cinanserin. It is an inhibitor of 3C-like proteinase of severe acute respiratory syndrome coronavirus (SARS-Cov) and reduces virus replication in vitro. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It has the role of antiviral agent . It is also related to or classified as hydrochloride .


The molecule <smiles>[Na+].[Na+].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N</smiles> <smiles>[Na+].[Na+].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N</smiles> is an organic sodium salt that is the disodium salt of nitroprusside. It has the role of vasodilator agent . It has the role of nitric oxide donor . It is also related to or classified as organic sodium salt .


The molecule <smiles>C1S\C(\C=C(OC([C@]1(NC(C)=O)[H])=O)C(/C=C/C)=O)=C/2\NCCC=C2</smiles> <smiles>C1S\C(\C=C(OC([C@]1(NC(C)=O)[H])=O)C(/C=C/C)=O)=C/2\NCCC=C2</smiles> is an organosulfur heterocyclic compound that is 1,5-oxathiocane which has been substituted at the 2-pro-R, 3, 6, and 8 positions by oxo, acetamido,  5,6-dihydropyridin-2(1H)-ylidene, and  (2E)-but-2-enoyl groups, respectively, and which has been dehydrogenated to introduce a double bond at the 7-8 position. It was isolated from Streptomyces coelicolor M145 after genetically engineered increase of the metabolic flux and is the product of a polyketide biosynthetic gene cluster. It has the role of bacterial metabolite .  It is also related to or classified as lactone  .  It is also related to or classified as enamine  . It is also related to or classified as dihydropyridine  . It is also related to or classified as enone  . It is also related to or classified as acetamides , organosulfur heterocyclic compound .


The molecule <smiles>CCCCC/C=C/C=C\\1/C=C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O</smiles> is a prostaglandin D derivative that is prostaglandin D2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15). It derives from a prostaglandin D2.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@]2(OC)[C@](O)(C3=CC=C(O)C=C3)[C@H]4[C@@H]1[C@@](O4)(C5=CC=C(OC)C=C5)[C@@H]2O</smiles> <smiles>O1[C@@]2(OC)[C@](O)(C3=CC=C(O)C=C3)[C@H]4[C@@H]1[C@@](O4)(C5=CC=C(OC)C=C5)[C@@H]2O</smiles> is Hawaiienol A.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>C1=CC(=O)[C@@H]([C@H]1/C=C/[C@H](CCCCCO)O)CCCCCCC(=O)O</smiles> is a prostaglandin A derivative that is prostaglandin A1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a primary alcohol, a secondary allylic alcohol, a prostaglandins A and a diol. It derives from a prostaglandin A1. It is a conjugate acid of a 20-hydroxyprostaglandin A1(1-).


The molecule <smiles>C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2Cc1ccnc2ccccc12</smiles> <smiles>C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2Cc1ccnc2ccccc12</smiles> is cinchonan.    It is also related to or classified as (8xi)-cinchonan  . It is also related to or classified as quinuclidines , quinoline alkaloid fundamental parent , cinchona alkaloid .


The molecule <smiles>O(C[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OCCCCCCS)N)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> <smiles>O(C[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OCCCCCCS)N)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is A linear pentasaccharide derivative consisting of four alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is also related to or classified as glycoside  . It is also related to or classified as pentasaccharide derivative .


The molecule <smiles>C=1C=C(OCCNC(CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC</smiles> <smiles>C=1C=C(OCCNC(CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC</smiles> is A secondary amino compound that is ammonia in which nitrogen is substituted by a 1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl group and a 2-(2-ethoxyphenoxy)ethyl group. It is also related to or classified as sulfonamide  . It is also related to or classified as aromatic ether , secondary amino compound .


The molecule <smiles>CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the S-conjugate of mycothiol and acetophenone. It is also related to or classified as mycothiol S-conjugate  .


The molecule <smiles>CCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> <smiles>CCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6S,7S,8S)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O</smiles> is a phenylethanoloamine having 4-hydroxy and 3-formamido substituents on the phenyl ring and an N-(4-methoxyphenyl)propan-2-yl substituent. It is a member of phenols, a member of formamides, a secondary amino compound, a secondary alcohol and a member of phenylethanolamines.


The molecule <smiles>CP(=O)(CC[C@H](C(=O)[O-])[NH3+])[O-]</smiles> is an organic anion resulting from the deprotonation of the phosphinic acid group of (2R)-glufosinate zwitterion. It is a conjugate base of a (2R)-glufosinate zwitterion.


The molecule <smiles>O(P([O-])(=O)[O-])C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)NC(=O)CNC=O</smiles> <smiles>O(P([O-])(=O)[O-])C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)NC(=O)CNC=O</smiles> is there is a wrong x-ref in CHEBI:61357 to MetaCyc 5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE. It is also related to or classified as N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-)  .


The molecule <smiles>OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyl alditol consisting of alpha-D-glucopyranose and (2xi)-D-arabino-hexitol residues joined in sequence by a (1->1) glycosidic bond. Its functional parent is alpha-D-glucose . It is also related to or classified as glycosyl alditol .


The molecule <smiles>NC/C=C/C[C@@H](/C=C/C=C/C=C/C)O</smiles> <smiles>NC/C=C/C[C@@H](/C=C/C=C/C=C/C)O</smiles> is an amino alcohol that is dodeca-2,6,8,10-tetraen-1-amine in which all four double bonds have trans configuration and in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group. It is also related to or classified as primary allylic alcohol  . It is also related to or classified as amino alcohol , primary amino compound , olefinic compound .