mingxuzhang/ChEBI-Augmented huggingface dataset:
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)CC3CC3</smiles> is N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(CC=2C1=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C4C2OC(=O)C=C4CC=C)C(O)(C)C</smiles> is 3,4,5-trihydroxy-6-{[8-(2-hydroxypropan-2-yl)-2-oxo-4-(prop-2-en-1-yl)-2H,8H,9H-furo[2,3-h]chromen-5-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CN(C1=C2C(NC=C2)=NC=N1)[C@@H]3[C@@H](CCN(C3)C(N4CCCC4)=O)C</smiles> is A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a methyl[(3R,4R)-4-methyl-1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]nitrilo group. It is a potent JAK3-selective chemical probe. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as pyrrolopyrimidine, N-acylpyrrolidine, N-acylpiperidine, tertiary amino compound.
The molecule <smiles>C1=CC(=O)NC=C1C(=O)CCC(=O)O</smiles> is a 4-oxo monocarboxylic acid that is succinic acid in which one of the carboxyl hydroxy groups is substituted by a 6-hydroxypyridin-3-yl group. It is a monohydroxypyridine, a 4-oxo monocarboxylic acid and an aromatic ketone. It derives from a succinic acid. It is a conjugate acid of a 4-(6-hydroxypyridin-3-yl)-4-oxobutyrate.
The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)[C@H](O)CCC(C)C</smiles> is an  oxysterol that is cholesterol substituted  by hydroxy groups at positions 20 and 22 (the 20R,22R-stereoisomer). It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as 20-hydroxy steroid, 22-hydroxy steroid, cholestanoid, oxysterol.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C/C3=CC(O)=C(\C=C\C(O)(C)C)C(O)=C3)C(O)=O</smiles> is 6-{4-[(E)-2-{3,5-dihydroxy-4-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]phenyl}ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>CC(C1=C2N(N=C1)C(NCC3=CC=CC=C3N4N=CC=C4)=NC(OC5CCCNC5)=N2)C</smiles> is A pyrazolotriazine that is pyrazolo[1,5-a][1,3,5]triazine substituted by a piperidin-3-yloxy group, [2-(1H-pyrazol-1-yl)benzyl]nitrilo group and an isopropyl group at positions 2, 4 and 8 respectively. It is a potent and selective CDK7 inhibitor and exhibits antiviral activity. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as pyrazolotriazine . It is also related to or classified as piperidines, pyrazoles, aromatic ether, secondary amino compound.
The molecule <smiles>COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC)O</smiles> is a dimethoxyflavanone that is flavanone substituted by methoxy groups at positions 5 and 7 and hydroxy groups at positions 6 and 4'. It is a dimethoxyflavanone, a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone.
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is 2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-alpha-D-glucosaminyl group. It has the role of antibacterial agent. It is also related to or classified as aminoglycoside, 2,6-dideoxy-alpha-D-glucoside.
The molecule <smiles>C(O)([C@@H](NC(C)=O)CSC(C(O)=O)CC(=O)O)=O</smiles> is an N-acetyl-L-amino acid that is L-cysteine in which the hydrogen of the thiol group has been replace by a 1,2-dicarboxyethyl group. The first metabolite in the disposal of S-(2-succino)-L-cysteine by Bacillus subtilis. It is a conjugate acid of N-acetyl-S-(2-succino)-L-cysteine(3-). It is also related to or classified as N-acetyl-L-amino acid, tricarboxylic acid, L-cysteine derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8S,9R,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-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>O=C1C(OC2=C(C(O)=CC(=C2)C)C)=C(C(=O)C(=C1C)O)C</smiles> is Aculeatusquinone A. It is also related to or classified as xylene . It is also related to or classified as phenols .
The molecule <smiles>C([O-])([C@@H](NC(C)=O)CSC(C([O-])=O)CC(=O)[O-])=O</smiles> is A tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of N-acetyl-S-(2-succino)-L-cysteine. The major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>C[C@@H]1OC(=O)/C=C/[C@H]([C@@H](OC(=O)[C@H](CC(=O)CC1)C2(C(=O)O[C@H](CC2=O)C)[C@@H]3C(=O)O[C@H]([C@@H](/C=C/C(=O)O[C@H](CCC(=O)C3)C)O)C)C)O</smiles> is a macrodiolide consisting of two (3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl attached to position 1 of (6S)-6-methyldihydro-2H-pyran-2,4(3H)-dione. Isolated from a culture of Acaulium sp. H-JQSF associated with the isopod Armadillidium vulgare. It has a role as an osteogenesis regulator and a bone density conservation agent. It is a macrodiolide, a triketone, a secondary alcohol and a cyclic ketone.
The molecule <smiles>COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1</smiles> is an N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group. It has the role of EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It has the role of hypoglycemic agent. It has the role of anti-arrhythmia drug. It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor. It is also related to or classified as N-sulfonylurea . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C(C(OC)=C2)C)COC5OC(C(O)C(O)C5O)C(O)=O</smiles> is 6-[(6-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=O</smiles> is the D-stereoisomer of galactosaminic acid. It is a conjugate acid of D-galactosaminate. It is also related to or classified as galactosaminic acid.
The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]12C[C@@H](O)[C@](O)([C@@H](C)O1)c1c(O)c3C(=O)C4=C(C(=O)c3c(O)c21)[C@]1([H])OC(=O)C[C@]1([H])OC4C</smiles> is granaticin. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as benzoisochromanequinone . It is also related to or classified as p-quinones.
The molecule <smiles>C1C[C@@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@@H]4C[NH+]5CCC4CC5</smiles> is an organic cation obtained by protonation of the endocyclic tertiary amino group of palonosetron. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a palonosetron.
The molecule <smiles>COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](Oc3cc4c(C[C@@H](C([O-])=O)\[N+]4=C/C=C4C[C@H](NC(=C\4)C(O)=O)C(O)=O)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O</smiles> is Gomphrenin-V. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>COc1cc(\C=C\C(=O)OCCCCCCCCCCCCCCCC(O)=O)ccc1O</smiles> is the O-feruloyl derivative of 16-hydroxyhexadecanoic acid. Its functional parent is trans-ferulic acid. It is a conjugate acid of 16-feruloyloxypalmitate. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=C4C=CC=C5OC)C(=O)C</smiles> is an indole alkaloid having the structure of aspirospermidine methoxylated at C-17 and acetylated at N-1. It derives from a hydride of an aspidospermidine.
The molecule <smiles>C[C@]12CC3=C([C@H]([C@H]1O)C(=O)O2)C(=O)C4=C(C=CC=C4O3)O</smiles> is a member of the class of xanthones that is agnestin A in which the double bond between positions 3 and 4 has been reduced and the carboxlic acid group at position 1 forms a single bond with the carbon atom at position 3 resulting in a cyclic ester. It has been isolated from the fungus Paecilomyces variotti. It has a role as a fungal metabolite. It is a member of phenols, a member of xanthones, a secondary alcohol, a gamma-lactone and an organic heterotetracyclic compound.
The molecule <smiles>N[C@@H](CS\C(Cl)=C/Cl)C(O)=O</smiles> is an S-(1,2-dichlorovinyl)-L-cysteine in which the dichlorovinyl group has trans- (E-) geometry. It is also related to or classified as S-(1,2-dichlorovinyl)-L-cysteine .
The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a (5alpha)-3-oxocholestan-26-oic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It is a conjugate acid of a (25S)-dafachronate.
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-40905. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C</smiles> is a xanthine that is 7H-xanthine bearing (4-methylquinazolin-2-yl)methyl, methyl, but-2-yn-1-yl and 3-aminopiperidin-1-yl substituents at positions 1, 3, 7 and 8 respectively (the R-enantiomer). Used for treatment of type II diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It is a member of quinazolines and an aminopiperidine. It derives from a 7H-xanthine.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC12C(C3(C(CC1)CC4=C3NC=5C4=CC6=C(C5)C=7C(C6O)C(OC(C7)(C)C)(C)C)C)(CCC8OC(C(OC(=O)C)C=C28)C(O)(C)C)C</smiles> is Janthitrem F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a monocarboxylic acid amide that is the methylamide of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylbutanoic acid. It has a role as a drug metabolite. It is a member of piperidines, a tertiary alcohol, a monocarboxylic acid amide and a member of monochlorobenzenes.
The molecule <smiles>CC(C)CO</smiles> is an alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as alkyl alcohol.
The molecule <smiles>COc1cc(\C=C\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)ccc1O</smiles> is A monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCOC(=O)CC(C)O</smiles> is the fatty acid ethyl ester of 3-hydroxybutyric acid. It has a role as a metabolite. It derives from a 3-hydroxybutyric acid.
The molecule <smiles>[C@@](C(O[C@@H]1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O.[Br-]</smiles> is A glycopyrronium bromide that has (2R,3S)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is also related to or classified as glycopyrronium bromide .
The molecule <smiles>CS(=O)(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6S,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-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>C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosylrhamnose having a galactosyl residue attached to rhamnose via a beta-(1->4)-linkage. It is also related to or classified as glycosylrhamnose.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(=O)C)/C)/C</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 1'- and 6'-positions. It has a role as a food colouring. It is an apo carotenoid and an enone.
The molecule <smiles>OC(C(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C</smiles> is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. A bromodomain and extra-terminal domain (BET)-specific inhibitor that belongs to a group of thienodiazepine-based compounds It is a thienotriazolodiazepine, a member of monochlorobenzenes and a methyl ester. It is an enantiomer of a MS-566.
The molecule <smiles>C1CC(C1)C(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6S,7R,8R)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C12=C(C=CC(=C1C(C=3[C@](CC4C(O)(C3O)C(C([C@H]4N(C)C)=O)(O)C(=O)N)([C@]2(C)O)[H])=O)[O-])Cl</smiles> is product of the enzymatic hydroxylation of 4a of 7-chlorotetracycline (chebi:133598). Depicted in fig. 4 of the reference. It is also related to or classified as organic anion.
The molecule <smiles>C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O</smiles> is a dipeptide that is the active metabolite of ramipril. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a cyclopentapyrrole, an azabicycloalkane, a dipeptide and a dicarboxylic acid.
The molecule <smiles>C\C=C\C=C1/C=CC2=C1C(=O)CCN2</smiles> is A member of the class of cyclopentapyridines that is 2,3,4,5-tetrahydro-1H-cyclopenta[b]pyridine substituted by an oxo group at position 4 and by a (2E)-but-2-en-1-ylidene group at position 5. It is a polyketide natural product found in Streptomyces sp. It has the role of bacterial metabolite.  It is also related to or classified as polyketide . It is also related to or classified as piperidine alkaloid, cyclopentapyridine, cyclic ketone, olefinic compound.
The molecule <smiles>OS(=O)(=O)Oc1c[nH]c2ccccc12</smiles> is an aryl sulfate that is indoxyl in which the hydroxyl hydrogen is substituted by a sulfo group. It has the role of human metabolite. Its functional parent is indoxyl. It is a conjugate acid of indoxyl sulfate(1-). It is also related to or classified as indoles, aryl sulfate.
The molecule <smiles>C1=CC(=O)NC=C1</smiles> is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. It has a role as a plant metabolite.
The molecule <smiles>CCC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC(=CC=C3)F)CO)C4=CC=C(C=C4)C=CC</smiles> is LSM-40973. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A beta-D-glucoside having a malonyl group at the 6-position and a 3-O-delphinidin moiety at the anomeric position. Its functional parent is delphinidin. It is a conjugate acid of delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation .
The molecule <smiles>C=1C=CC=C2NC=C(C12)OS(=O)(=O)[O-]</smiles> is an  aryl sulfate oxoanion that is the conjugate base of indoxyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion .
The molecule <smiles>C/C=C/CCCCCCCCCCCCC(=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 hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14E)-hexadecenoic acid. It is a conjugate acid of a (14E)-hexadecenoyl-CoA(4-).
The molecule <smiles>[C@](C(O[C@H]1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O.[Br-]</smiles> is A glycopyrronium bromide that has (2S,3R)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is also related to or classified as glycopyrronium bromide .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C=C2[C@](C3=C([C@]45O[C@@]6(OC(C)(C)[C@H]([C@H]6O)C)[C@@H](C)[C@H]([C@@]4(C)C=C3)CC5)[C@@H]([C@H]2O)O)(C)CC1</smiles> is Blazeispirol V1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is 1-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C(=O)O)N=C=S</smiles> is the isothiocyanate formed by substitution of an S=C=N- group at the para-position of benzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 4-isothiocyanatobenzoate.
The molecule <smiles>CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40976. 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]1C=C(C(=O)O1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C</smiles> is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a butenolide, a cyclic terpene ketone and a tirucallane triterpenoid.
The molecule <smiles>CC(=CCC1=CC2=C(C=C1)C(=CN2)C(=O)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)O)O)C</smiles> is an ester of 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acide produced by Streptomyces sp.. It has the role of bacterial metabolite. Its functional parent is 1H-indole. Its functional parent is 4-deoxy-Delta(4)-beta-D-GlcpA.   It is also related to or classified as carboxylic ester . It is also related to or classified as hexuronic acid, indoles, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>OCC(O)COP(O)(=O)OCC(O)CO</smiles> is A glycerophosphoglycerol where both glycerol moieties are attached at primary positions. It is a conjugate acid of glycerophosphoglycerol(1-). It is also related to or classified as glycerophosphoglycerols.
The molecule <smiles>O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O</smiles> is isochorismic acid. It is a conjugate acid of isochorismate(2-). It is also related to or classified as 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid.
The molecule <smiles>CS(=O)(=O)O</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl. It has a role as an Escherichia coli metabolite. It is an alkanesulfonic acid and a one-carbon compound. It is a conjugate acid of a methanesulfonate.
The molecule <smiles>CNC1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]</smiles> is an organic chloride salt having 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining and is an active metabolite of methylene blue. It has a role as a histological dye, a fluorochrome, a drug metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 1.4.3.4 (monoamine oxidase) inhibitor, a cardioprotective agent and an antidepressant. It contains a 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium.
The molecule <smiles>C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N</smiles> is an oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has a role as an antiviral drug and an antiinfective agent. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)C)OC=2C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Camellianin A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> is (6S,7S,8R)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.