mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1(C=C(C2=C(C1)[C@]3(C=CC[C@]3(C(C4=CN=CC=C4)N2)[H])[H])F)F</smiles> is A diastereoisomeric mixture comprising racemic cis- and racemic trans-goglioside A in a 10:1 ratio. It is a potent and rapidly reversible GBF1 (Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor 1) inhibitor. The (3aS,4R,9bR) isomer is the most active (see Bioorg. Med. Chem. Lett., 2012, 22, 5177-5181). It has the role of cis-Golgi ArfGEF GBF inhibitor. It is also related to or classified as diastereoisomeric mixture.
The molecule <smiles>[Zr](Cl)(C1C=CC=C1)(C2C=CC=C2)Cl</smiles> is Zirconocene dichloride. It has the role of NMR chemical shift reference compound. It is also related to or classified as organochlorine compound . It is also related to or classified as zirconium coordination entity.
The molecule <smiles>CC(C)[C@H]1CCC2=CC34[C@@H](C)CC[C@@]5([H])[C@@H](C)CCC5(C3C)[C@]4([H])C[C@@]21C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Kitasatospora viridis. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as carbopentacyclic compound, polycyclic olefin.
The molecule <smiles>CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)C)C)C</smiles> is a steroid ester and a 3-oxo-5alpha-steroid. It has a role as an antineoplastic agent. It derives from a metholone.
The molecule <smiles>CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3cc(ccc3C(O)=O)C(O)=O)cc12</smiles> is the para-isomer of ATTO 565 cation. It has the role of fluorochrome. It is also related to or classified as organic cation, dicarboxylic acid, xanthene dye, organic heteropentacyclic compound.
The molecule <smiles>[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Na+].[Na+].[Fe+4]</smiles> is an organic sodium salt that is the disodium salt of nitroprusside. It has a role as a nitric oxide donor and a vasodilator agent. It contains a nitroprusside.
The molecule <smiles>[C@H]1([C@@H](CC2=CC3=C(OCO3)C=C2)COC1=O)CC4=CC(=C(OC)C(=C4)OC)OC</smiles> is A member of the class of butan-4-olides carrying 3,4,5-trimethoxybenzyl and (1,3-benzodioxol-5-yl)methyl substituents at positions 3 and 4 respectively. It has the role of plant metabolite.  It is also related to or classified as lignan . It is also related to or classified as butan-4-olide, benzodioxoles, methoxybenzenes.
The molecule <smiles>S1C(=N[C@@H](C1)C(=O)O)C2=NC3=C(S2)C=C(C=C3)O</smiles> is A 1,3-thiazolemonocarboxylic acid consisting of 3,5-dihydrothiophene-4-carboxylic acid having a 6-hydroxybenzothiazol-2-yl group at the 2-position. It has the role of luciferin. It has the role of animal metabolite. It is a conjugate acid of ent-Photinus luciferin(1-).   It is also related to or classified as imidothioate . It is also related to or classified as benzothiazoles, 1,3-thiazolemonocarboxylic acid.
The molecule <smiles>CC(=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 having acetyl as its S-acetyl component. It has a role as an effector, a coenzyme, an acyl donor and a fundamental metabolite. It derives from an acetic acid and a coenzyme A. It is a conjugate acid of an acetyl-CoA(4-).
The molecule <smiles>[O-]C(=O)CCC(=O)C(C([O-])=O)Cl</smiles> is an oxo dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 2-chloro-3-oxoadipic acid. Major species at pH 7.3. It is also related to or classified as oxo dicarboxylic acid dianion.
The molecule <smiles>C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br</smiles> is a member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N(1)-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is a member of isoquinolines, a sulfonamide, a member of bromobenzenes, an olefinic compound and a secondary amino compound. It is a conjugate base of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]4N=C(SC4)C5=NC6=C(S5)C=C(C=C6)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-firefly luciferin. Its functional parent is ent-Photinus luciferin. It is a conjugate acid of L-firefly luciferyl-CoA(4-). It is also related to or classified as acyl-CoA .
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)C)C)OC)C</smiles> is N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-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>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=CC(OC(C8C(C7=CC6C5C[C@@H]4CC3)O)(C)C)(C)C)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C</smiles> is Shearinine E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>N1=C(C=CC=C1C=2NC(=NC2C3=CC=4OCOC4C=C3)C(C)(C)C)C</smiles> is A member of the class of imidazoles carrying tert-butyl, 1,3-benzodioxol-5-yl and 6-methylpyridin-2-yl substituents at positions 2, 4 and 5 respectively. It has the role of TGFbeta receptor antagonist.   It is also related to or classified as benzodioxole . It is also related to or classified as imidazoles, methylpyridines.
The molecule <smiles>Oc1ccc(O)c(Cl)c1</smiles> is A benzenediol that consists of hydroquinone bearing a single chloro substituent. It has the role of metabolite. It is also related to or classified as chlorohydroquinones, monochlorobenzenes.
The molecule <smiles>C(CCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCO</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxytetracosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a tetracosanoate. It is a conjugate acid of an omega-hydroxytetracosanoic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 17-hydroxyheptadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 17-hydroxymargaric acid. It is a conjugate acid of an oscr#30(1-).
The molecule <smiles>O=C(N)C(NC(=O)C=1C=2C(N(CCCCC(O)=O)C1)=CC=CC2)C(C)(C)C</smiles> is ADBICA N-pentanoic acid metabolite. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>[C@]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)C</smiles> is A diterpenyl phosphate that is the O-diphospho derivative of (+)-kolavenol. It is a conjugate acid of (+)-kolavenyl diphosphate(3-). It is also related to or classified as octahydronaphthalenes, diterpenyl phosphate.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3</smiles> is N-[(4S,7S,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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C([C@H]1[C@@H](C(=O)NC1=O)C)[C@@H](NC(=O)C[C@H](NC(=O)/C=C/C=C/C)C2=CC=CC=C2)C(C)C</smiles> is moiramide B. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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)NC4=C(C=CC(=C4)F)F</smiles> is (6S,7S,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)C=C[C@@H]4O)[C@@H]5[C@@H](O)C=C[C@@H]([C@H]5C2)O)C</smiles> is Penicibrocazine C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1(C=C(C2=C(N1C)C=CC(=C2)[C@](C=3C=CC(=CC3)Cl)(C4=CN=CN4C)N)C=5C=C(C=CC5)Cl)=O</smiles> is A quinolone that is 1-methylquinolin-2-one which carries a 3-chlorophenyl and an amino(4-chlorophenyl)(1-methyl-imidazol-5-yl)methyl groups at the 4 and 6 positions, respectively (the R-isomer). It has the role of antineoplastic agent. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as quinolone, imidazoles, primary amino compound, monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=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 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxotetracosanoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-oxotetracosanoyl-CoA.
The molecule <smiles>CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC</smiles> is A trialkyl phosphate in which the alkyl group specified is 2-butoxyethyl. It has the role of environmental contaminant. It has the role of flame retardant. It is also related to or classified as trialkyl phosphate.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C2=C(C(=O)N(C1=O)C)NC=N2</smiles> is a dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has a role as a vasodilator agent, a bronchodilator agent, a muscle relaxant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an anti-asthmatic drug, an anti-inflammatory agent, an immunomodulator, an adenosine receptor antagonist, a drug metabolite, a fungal metabolite and a human blood serum metabolite.
The molecule <smiles>O=C1C(C2=CC(OC)=C(O)C=C2)=CC([C@]1(C3=CC(OC)=C(O)C=C3)C)=O</smiles> is Preubetaidone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[C@@]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)([C@H](C)CC[C@@]2([C@]1([H])CCC=C2C)C)C</smiles> is A diterpenyl phosphate that is the O-diphospho derivative of (-)-kolavenol. It has the role of plant metabolite. It is a conjugate acid of (-)-kolavenyl diphosphate(3-). It is also related to or classified as octahydronaphthalenes, diterpenyl phosphate.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S(OC1=C(OC)C=C(CC(=O)C(O)=O)C=C1)(O)(=O)=O</smiles> is 3-[3-methoxy-4-(sulfooxy)phenyl]-2-oxopropanoic acid. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>OC(=O)c1ccccc1I</smiles> is an iodobenzoic acid with a single iodo substituent placed at the 2-position. It is a conjugate acid of 2-iodobenzoate.  It is also related to or classified as 2-halobenzoic acid . It is also related to or classified as iodobenzoic acid.
The molecule <smiles>C1=CC=C2C(=C1)[C@]34CCN5CC6=CCO[C@H]([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2)[H])[H])O</smiles> is A monoterpenoid indole alkaloid with formula C19H22N2O2, isolated from several species of Strychnos. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as tertiary amino compound, organic heterohexacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1C(=C)C[C@H]([C@@H]2O)O)C(C)(CO)O</smiles> is an sesquiterpenoid that is decahydronaphthalene substituted by hydroxy groups at positions 1 and 2, a methyl group at position 8a, a methylidene group at position 4 and a 1,2-dihydroxypropan-2-yl at position 6 (the 1R,2R,4aR,6S,8aS stereoisomer). Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a tetrol, a secondary alcohol, a carbobicyclic compound, a primary alcohol and a sesquiterpenoid.
The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O</smiles> is conjugate base of 3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid. It is also related to or classified as dioxo monocarboxylic acid anion.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)O)OO</smiles> is a fatty acid-taurine conjugate derived from N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)]-icosatetraenoic acid. It has a role as a mouse metabolite. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine(1-).
The molecule <smiles>N\C(=C/C=C/C([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 2-aminomuconic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as 2-aminomuconate .
The molecule <smiles>Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(O)=O)c(O)c1</smiles> is o-orsellinate depside. Its functional parent is o-orsellinic acid. It is a conjugate acid of o-orsellinate depsidate(1-). It is also related to or classified as benzoate ester.
The molecule <smiles>O(C/C=C(\CC/C=C(/C)\CC/C=C(\CCC=C(C)C)/C)/C)P(OP(=O)([O-])[O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of nerylneryl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Oc1nc(O)c2[nH]c(O)nc2n1</smiles> is 7H-purine-2,6,8-triol. It is a conjugate acid of 2,6,8-trihydroxypurin-7-ide. It is also related to or classified as uric acid.
The molecule <smiles>Oc1nc2nc(O)[nH]c(O)c2n1</smiles> is 1H-purine-2,6,8-triol. It is a conjugate acid of 2,8-dihydroxy-1H-purin-6-olate. It is also related to or classified as uric acid.
The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8S,9R,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@]1([C@]2(N3[C@@](C[C@]1(/C(/C3)=C\C)[H])(C4=C(C2)C5=C(N4C)C=CC=C5)[H])[H])(C(OC)=O)CO</smiles> is A monoterpenoid indole alkaloid with formula C22H26N2O3, isolated from several Tabernaemontana species. It is also related to or classified as primary alcohol . It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>COC1=C2C3=C(C(=O)OC3)C(=O)OC2=C(C(=C1)O)C(C=O)C(C=O)O</smiles> is a 1,4-dialdehyde compound having a hydroxy substituent at the 2-position and a 7-hydroxy-9-methoxy-3,4-dioxo-1,4-dihydro-3H-furo[3,4-c]chromen-6-yl group at the 3-position. It is a dialdehyde and a furochromene. It is a conjugate acid of an aflatoxin B1 dialdehyde(1-).
The molecule <smiles>C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O</smiles> is a member of the class of piperidines that is N-propylpiperidine in which the methyl hydrogens have been replaced by hydroxy, phenyl, and 5-norbornen-2-yl groups. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has a role as a muscarinic antagonist, a parasympatholytic, an antiparkinson drug, an antidyskinesia agent and an antidote to sarin poisoning. It is a member of piperidines, a tertiary amino compound and a tertiary alcohol.
The molecule <smiles>NC(=O)NC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is amino(oxo)acetic acid substituted by a carbamoylamino group at the nitrogen atom. It has the role of Escherichia coli metabolite. It is a conjugate acid of oxalurate. It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as ureas.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)[C@@]4(CC[C@](O4)(C(C)(C)O)[H])[H])[H])[H])C</smiles> is A hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has the role of vitamin D receptor agonist.  It is also related to or classified as hydroxycalciol . It is also related to or classified as oxolanes, D3 vitamins.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-41952. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O</smiles> is the cyclic tetrapyrrole anion formed by loss of a proton from each of the four carboxy groups of coproporphyrinogen I. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>[Cr-]</smiles> is chromide(1-). It is also related to or classified as monoatomic monoanion . It is also related to or classified as chromium ion.
The molecule <smiles>CC[C@H]1C[C@]2(C[C@]3(C4=C(CCN(C2)[C@@]13[H])C=5C=C(C=CC5N4)OC)C(=O)OC)[H]</smiles> is A monoterpenoid indole alkaloid with formula C22H28N2O3, isolated from several plant species. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound, alkaloid ester, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of tetradecyl sulfonic acid, obtained by deprotonation of the O-sulfo group. It is a conjugate acid of a tetradecyl sulfonic acid.
The molecule <smiles>CC(CN(CC(C)O)[N+](=O)[O-])O</smiles> is a nitramine that is N,N-bis(2-hydroxypropyl)nitrosamine in which the nitroso group has undergone formal oxidation to the corresponding nitro group. A potent pancreatic carcinogen. It has a role as a carcinogenic agent. It is a diol, a secondary alcohol and a nitramine. It derives from a N,N-bis(2-hydroxypropyl)nitrosamine.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C2=C(O)C(C(O)=C(C2=O)C(=O)/C=C/C3=CC=C(O)C=C3)(O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> is A C-glycosyl compound that is 3,4,5-trihydroxycyclohexa-2,5-dien-1-one which is substituted by beta-D-glucosyl groups at positions 2 and 4, and by a p-hydroxycinnamoyl group at position 6. It is the main bioactive compound of a traditional Chinese medicine obtained from safflower (Carthamus tinctorius). It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of radical scavenger. It has the role of platelet aggregation inhibitor. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of EC 3.2.1.48 (sucrose alpha-glucosidase) inhibitor. It has the role of plant metabolite.  It is also related to or classified as enol . It is also related to or classified as phenols . It is also related to or classified as enone . It is also related to or classified as C-glycosyl compound.
The molecule <smiles>O=C1C2=C(O)C3=C(C(=O)[C@](O)(C)[C@H]([C@@H]3OC[C@@H]4OC([C@H](OC(=O)CCC=5C(=O)OC(C5C)=O)[C@@H](C4OC)O)C)OC)C=C2C(=O)C=6C1=C(O)C=CC6</smiles> is Aranciamycin anhydride. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-fluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-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>O=C1O[C@H](O)[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CC[C@H]5O)C)C)=O</smiles> is Oidiolactone G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@]1(NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC</smiles> is oxytocin in which the hydrogen on the phenolic hydroxy group is substituted by methyl, the amino group on the cysteine residue is substituted by hydrogen, and the sulfur of the cysteine residue is replaced by a methylene group. A synthetic carba-analogue of oxytocin, it is used to control bleeding after giving birth. Like oxytocin, it causes contraction of the uterus. It has the role of oxytocic. It is also related to or classified as heterodetic cyclic peptide.
The molecule <smiles>C12=CC=CC=C1N[C@@]34[C@@]25[C@@]6([C@](C[C@H]3C(=O)OC)(C=CCN6CC5)[C@@]4([H])C)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H24N2O2, isolated from several plant species. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC=CC=C2)O</smiles> is an enone that is 4E-heptene-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an enone and a member of guaiacols.
The molecule <smiles>C(C=O)P(=O)(O)[O-]</smiles> is an organophosphonate oxoanion that is the conjugate base of phosphonoacetaldehyde, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is a conjugate base of a phosphonoacetaldehyde.
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C([C@@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)[C@@]4(CC[C@@](O4)(C(C)(C)O)[H])[H])[H])[H])C</smiles> is A hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has the role of vitamin D receptor agonist.  It is also related to or classified as hydroxycalciol . It is also related to or classified as oxolanes, D3 vitamins.