mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.O</smiles> is a hydrate, which is the hemihydrate form of the (S)-(-) (more active) enantiomer of timolol. It has a role as an antihypertensive agent, an anti-arrhythmia drug, a beta-adrenergic antagonist and an antiglaucoma drug. It contains a (S)-timolol (anhydrous).
The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H](C2)O)C(=O)O</smiles> is Squalestatin H1. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C</smiles> is N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C2C(=C1)C(=CC=N2)NCCCCNC3=NC(=C(C(=N3)C)C(=O)OCC)C4=C(C=CC=C4)[N+](=O)[O-])Cl</smiles> is Ethyl 2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-methyl-6-(2-nitrophenyl)pyrimidine-5-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as pyrimidines.
The molecule <smiles>Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N</smiles> is A member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. It has the role of vasodilator agent. It has the role of cardiotonic drug. It has the role of platelet aggregation inhibitor. It has the role of EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as pyridone, bipyridines.
The molecule <smiles>CSCC[C@H](C(=O)O)N</smiles> is an optically active form of methionine having D-configuration. It is a methionine and a D-alpha-amino acid. It is a conjugate base of a D-methioninium. It is a conjugate acid of a D-methioninate. It is an enantiomer of a L-methionine. It is a tautomer of a D-methionine zwitterion.
The molecule <smiles>O=C(O[C@@H](C[C@@H](O)CC(=O)O)CCCCC)C[C@H](OC(=O)C)C[C@H](OC(=O)C[C@H](O)C[C@H](O)CCCCC)CCCCC</smiles> is Halymecin C. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 4-fluoro-N-[(4S,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5S,6S,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl</smiles> is mirex. It has the role of persistent organic pollutant.  It is also related to or classified as chlorocarbon . It is also related to or classified as organochlorine insecticide.
The molecule <smiles>OC#N</smiles> is cyanic acid. It is a conjugate acid of cyanate. It is also related to or classified as pseudohalogen oxoacid, one-carbon compound.
The molecule <smiles>C1COP(=O)(NC1OO)N(CCCl)CCCl</smiles> is a phosphorodiamide that is the active metabolite of the nitrogen mustard cyclophosphamide. It has potent antineoplastic and immunosuppressive properties. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent, a metabolite and a drug allergen. It is a phosphorodiamide, a nitrogen mustard, a peroxol and an organochlorine compound.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](C)C[C@H]2C</smiles> is Tanzawaic acid B. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr</smiles> is Mitobronitol. It is also related to or classified as alcohol . It is also related to or classified as organobromine compound .
The molecule <smiles>C[C@]12CC[C@@H]([C@@H]1C[C@@H]([C@@]3([C@@H]2CC[C@H]4[C@]3([C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)O)C(C)(C)O</smiles> is a hopanoid that is hopane substituted by hydroxy groups at positions 3, 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a tetrol and a pentacyclic triterpenoid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O</smiles> is A pyranonaphthoquinone antibiotic from strain OS-3966 of Streptomyces rosa var. notoensis. It has the role of bacterial metabolite.   It is also related to or classified as benzoisochromanequinone . It is also related to or classified as monocarboxylic acid, p-quinones, organooxygen heterocyclic antibiotic.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCCCC)O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,10E,12S,14Z)-12-hydroxyicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>O=C1C=2OC([C@H]3CCC(=C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C(C=C)(CO)C)C)(C)C</smiles> is JBIR-80. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[NH+]=C(N)NCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is the zwitterionic form of N(omega)-methyl-L-arginine in which the imino nitrogen has been protonated. It is a conjugate acid of a N(omega)-methyl-L-arginine zwitterion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> is N-[(5R,6S,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)CCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O</smiles> is a glycoside that consists of six beta-D-glucose residues all linked sequentially (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It has a role as an epitope. It is a glycoside, a hexasaccharide derivative and a methyl ester.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(SC(=NN1)CC)N2C(CSC2C3=C(F)C=CC=C3F)=O</smiles> is 2-(2,6-Difluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as organofluorine compound .
The molecule <smiles>COS(=O)(=O)C</smiles> is a methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol. It has a role as an alkylating agent, a genotoxin, a carcinogenic agent, a mutagen and an apoptosis inducer.
The molecule <smiles>O1[C@@H]([C@H](O)[C@@H]([C@H]([C@@H]1OP(=O)([O-])OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C)O)O)C([O-])=O</smiles> is A monocarboxylic acid anion and organophosphate oxoanion resulting from the deprotonation of both the carboxy group and the phosphate group of ditrans,polycis-dodecaprenyl phosphate-GalA. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O</smiles> is A member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. It has the role of ferroptosis inhibitor. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as primary alcohol . It is also related to or classified as acetylenic compound .
The molecule <smiles>C1=CC(=C(C=C1/C=C\\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a stilbenoid that is cis-3,5,3',4'-tetrahydroxystilbene substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a cis-3,5,3',4'-tetrahydroxystilbene.
The molecule <smiles>O=CC1(O)C(OC2OC(C(O)C(C2N)O)CO)C(OC3C(O)C(O)C(N=C(N)N)C(C3N=C(N)N)O)OC1C</smiles> is N-demethylstreptomycin. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC[C@H](C)[C@@]2([H])CCC(=C)C=C12)[C@@H](C)CCC=C(C)C</smiles> is elisabethatriene.  It is also related to or classified as diterpene . It is also related to or classified as octahydronaphthalenes.
The molecule <smiles>NC(=O)\C=C\c1ccc(o1)[N+]([O-])=O</smiles> is 3-(5-nitro-2-furyl)acrylamide. It is also related to or classified as primary carboxamide . It is also related to or classified as acrylamides, furans, C-nitro compound.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)C</smiles> is an N-acetyl-L-amino acid that is L-isoleucine in which one of the nitrogens attached to the nitrogen is replaced by an acetyl group. It is a N-acetyl-L-amino acid, a L-isoleucine derivative and a N-acetylisoleucine. It is a conjugate acid of a N-acetyl-L-isoleucinate.
The molecule <smiles>O1C(OC2C(O)C(O)C(N)CC2N)C(O)C(NC)C(C1)(O)C</smiles> is Garamine. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(O)CC=1N=C(SC1)N2C(=CC3=C2CCC(C3)C(C)(C)CC)C=4C=CC=CC4</smiles> is A member of the class of indoles that is 4,5,6,7-tetrahydro-1H-indole substituted by 4-(carboxymethyl)-1,3-thiazol-2-yl, phenyl, and 2-methylbutan-2-yl groups at positions 1, 2 and 5, respectively. It is an experimental compound used for the treatment of proximal spinal muscular atrophy. It is also related to or classified as benzenes, indoles, monocarboxylic acid, 1,3-thiazoles.
The molecule <smiles>O=S(=O)(O)OC1=CC=C(N)C=C1</smiles> is 4-aminophenyl hydrogen sulfate. It is also related to or classified as sulfonamide . It is also related to or classified as aryl sulfate.
The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)[O-])O)O)O)C(=O)[O-])O)O</smiles> is a carbohydrate acid anion arising from deprotonation of both carboxy groups of 4-(alpha-D-galactopyranuronosyl)-D-galactopyranuronic acid; major species at pH 7.3. It is a carbohydrate acid anion, a dicarboxylic acid dianion and a digalacturonate. It is a conjugate base of an alpha-D-GalpA-(1->4)-D-GalpA.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4OS(=O)(=O)O)C)OS(=O)(=O)O</smiles> is an androstane sulfate that is 5alpha-androstan-3beta,17alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17alpha-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17alpha-diol disulfate anion and a 5alpha-androstane-3beta,17alpha-diol disulfate(2-).
The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N/C1=C\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c(CCC(O)=O)c1CC(O)=O</smiles> is the first intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which one methyl group has been introduced at position 2 of the tetrapyrrole framework. It is a conjugate acid of precorrin-1(8-). It is also related to or classified as precorrin.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O</smiles> is a linear amino pentasaccharide comprising a (1->4), (1->3), (1->4), (1->3) sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S([C@@]12N(C(=O)C(=C)N(C1=O)C)[C@@H]3[C@@H](O)C=CC=C3C2)C</smiles> is Bis(dethio)-10a-methylthio-3a-deoxy-3,3a-didehydrogliotoxin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)CO)CO)CO)O)O</smiles> is a trisaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a trisaccharide derivative.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C(=O)C2=C(NC(=O)N2)NC1=O</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1-methylurate anion.
The molecule <smiles>[H]C(CCN(C)C)=C1c2ccccc2COc2ccccc12</smiles> is A dibenzooxepine that is 6,11-dihydrodibenzo[b,e]oxepine substituted by a 3-(dimethylamino)propylidene group at position 11. It is used as an  antidepressant drug. It has the role of antidepressant. It is also related to or classified as dibenzooxepine, tertiary amino compound.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt prepared from equimolar amounts of (R)-miconazole and nitric acid. It contains a (R)-miconazole. It is an enantiomer of a (S)-miconazole nitrate.
The molecule <smiles>CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN</smiles> is an acyclic desferrioxamine that is butanedioic acid in which one of the carboxy groups undergoes formal condensation with the primary amino group of N-(5-aminopentyl)-N-hydroxyacetamide and the second carboxy group undergoes formal condensation with the hydroxyamino group of N(1)-(5-aminopentyl)-N(1)-hydroxy-N(4)-[5-(hydroxyamino)pentyl]butanediamide. It is a siderophore native to Streptomyces pilosus biosynthesised by the DesABCD enzyme cluster as a high affinity Fe(III) chelator. It has the role of ferroptosis inhibitor. It has the role of siderophore. It has the role of iron chelator. It has the role of bacterial metabolite. It is a conjugate acid of desferrioxamine B(3-). It is also related to or classified as acyclic desferrioxamine.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)=C</smiles> is A triterpene consisting of hopane having a C=C double bond at the 22(29)-position. It is also related to or classified as triterpene .
The molecule <smiles>[H]C12C(=O)CC3(C)C([H])(CCC3(O)C(=O)C)C2([H])CCC4([H])CC(=O)CCC14C</smiles> is A C21-steroid that is 5alpha-pregnane substituted by an alpha-hydroxy groups at position 17 and oxo groups at positions 3, 11 and 20. It is also related to or classified as 17alpha-hydroxy-C21-steroid .
The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@H]7[C@@]6(CC[C@H](C7)O)C)C</smiles> is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lithocholic acid. It has a role as a human metabolite. It derives from a lithocholic acid. It is a conjugate acid of a lithocholyl-CoA(4-).
The molecule <smiles>C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CC[C@@H]([C@]5([H])CC4)C(=C)C)C)C)C)[H])C)[H])(C)C)C</smiles> is A hopanoid that consists of hop-22(29)-ene carrying an additional methyl substituent at the 2beta-position. It has the role of bacterial metabolite. Its functional parent is hop-22(29)-ene.  It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>[H]C(=O)C([H])=C([H])CCCCC</smiles> is an enal consisting of oct-2-ene having an oxo group at the 1-position. It is also related to or classified as n-alk-2-enal . It is also related to or classified as monounsaturated fatty aldehyde.
The molecule <smiles>CCCCCCCC(=O)OC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)CN</smiles> is a 28-membered appetite-stimulating polypeptide consisting of Gly, Ser, Ser(octanoyl), Phe, Leu, Ser, Pro, Glu, His, Gln, Arg, Val, Gln, Gln, Arg, Lys, Glu, Ser, Lys, Lys, Pro, Pro, Ala, Lys, Leu, Gln, Pro and Arg residues joined in sequence. The O-n-octanoylation of the side-chain hydroxy group of serine-3 (Ser3) is essential for ghrelin's activity. It has a role as an appetite enhancer, an apoptosis inducer, an antineoplastic agent, an antiatherogenic agent and a human metabolite. It is a polypeptide and a peptide hormone.
The molecule <smiles>C[C@H](N)C(=O)N[C@@H](C)C(O)=O</smiles> is A dipeptide consisting of two L-alanine units joined by a peptide linkage. It has the role of Mycoplasma genitalium metabolite. Its functional parent is L-alanine. It is also related to or classified as dipeptide .
The molecule <smiles>[H]C12CCC3([H])C([H])(C(=O)CC4(C)C3([H])CCC4(O)C(=O)C)C2(C)CCC(O)C1</smiles> is A C21-steroid that is 5alpha-pregnane substituted by two alpha-hydroxy groups at position 3 and 17 and oxo groups at positions 11 and 20. It is also related to or classified as 17alpha-hydroxy-C21-steroid . It is also related to or classified as 3alpha-hydroxy steroid .  It is also related to or classified as 11-oxo steroid . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>[CH+]1C=CC=C1</smiles> is an organic cation obtained by abstraction of a hydride (H(-)) from the methylene group of cyclopentadiene. It is also related to or classified as organic cation.