mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4</smiles> is a carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol. It has a role as a parasympatholytic, a muscarinic antagonist and an antispasmodic drug. It is a member of piperidines, a member of flavones, a carboxylic ester and a tertiary amino compound. It derives from a 3-methylflavone-8-carboxylic acid and a 2-(piperidin-1-yl)ethanol. It is a conjugate base of a flavoxate(1+).
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> is N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(d20:0/24:0).
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)CC3=NC=CS3</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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)C3CC3)C)OC)C</smiles> is N-[(5S,6R,9S)-8-[cyclopropyl(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]propanamide. 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(=O)N(C2=O)[C@@H](CCC(=O)O)C(=O)O</smiles> is a glutamic acid derivative that is L-glutamic acid in which the two hydrogens on the amino group are substituted by a phthaloyl group. It is a member of phthalimides and a L-glutamic acid derivative. It derives from a phthalimide.
The molecule <smiles>O=C1C(C(=O)NC(=O)C[C@@H](C(=O)O)C)=CNC(=C1)/C=C\CCCCCCCCC(=O)O</smiles> is Himeic acid E. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C</smiles> is A member of the class of  pyrimidines that is pyrimidine carrying an isopropyl group at position 2, a methyl group at position 6 and a (diethoxyphosphorothioyl)oxy group at position 4. It has the role of acaricide. It has the role of nematicide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of environmental contaminant. Its functional parent is 2-isopropyl-6-methylpyrimidin-4-ol. It is also related to or classified as organic thiophosphate, pyrimidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-linoleoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-linoleoyl-sn-glycerol.
The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C(C(=C(C=C34)O)OC)CC=C(C)C)OC)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, methoxy groups at positions 1 and 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols and a member of pterocarpans.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6R,9R)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(OC)C(OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(CO)C)C)C(C(=O)OC[C@]3([C@H]4[C@@]([C@H](C(=C)CC4)COC(C(=O)OC)[C@@H](C(=O)OC)CC(=O)O)(CCC3)C)C)CC(=O)O</smiles> is Cryptoporic acid E. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]3N(CCC3)C([C@@H](NC([C@H](CCCNC(=N)N)NC([C@H](CCCNC(N)=N)NC([C@H](C)NC([C@H]([C@H](CC)C)N)=O)=O)=O)=O)CC4=CN=CN4)=O)=O)(=O)O</smiles> is an 8 amino acid oligopeptide fragment of kinetensin lacking the C-terminal L-leucine residue. It has the role of histamine releasing agent. It has the role of human metabolite. It is also related to or classified as oligopeptide .
The molecule <smiles>CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F</smiles> is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a member of piperidines, an organofluorine compound and a monocarboxylic acid amide.
The molecule <smiles>CCO[C@H]1[C@]23CCC[C@@]([C@@H]2CC(=O)C4=CC(=C(C=C34)O)C(C)C)(CO1)C</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether, a tetracyclic diterpenoid and a cyclic terpene ketone.
The molecule <smiles>C[C@@H]1CC(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O</smiles> is a dTDP-sugar having 3-dehydro-4,6-dideoxy-alpha-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of a dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose(2-).
The molecule <smiles>CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)Cl</smiles> is a biphenylyltetrazole that is losartan with the hydroxymethyl group at position 5 on the imidazole ring replaced with a carboxylic acid. It has a role as a metabolite. It is a biphenylyltetrazole, a member of imidazoles and an organochlorine compound. It derives from a losartan.
The molecule <smiles>CCCCCCCCCCCCC\C=C\C(=O)[C@@H](N)CO</smiles> is A sphingoid that is the 3-keto analogue of sphingosine. Its functional parent is sphingosine. Its functional parent is sphing-4-enine.  It is also related to or classified as sphingoid . It is also related to or classified as enone . It is also related to or classified as amino alcohol, beta-hydroxy ketone.
The molecule <smiles>C1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O</smiles> is a tetrahydroxyflavan in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It has a role as a plant metabolite. It derives from a hydride of a (2S)-flavan.
The molecule <smiles>OC(C(CC(O)=O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group. It has the role of fundamental metabolite. It is a conjugate acid of isocitrate(1-).  It is also related to or classified as secondary alcohol . It is also related to or classified as tricarboxylic acid.
The molecule <smiles>C[C@H]1[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSC[C@@H]4C(=O)N[C@@H](CS1)C(=O)N[C@@H](CNCCCC[C@H](NC(=O)[C@@H]([C@@H](SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CCC(=O)N)CCCNC(=N)N)N)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC3=O)[C@H](C(=O)O)O)CC(=O)N)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N2)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C)CC8=CC=CC=C8</smiles> is a type B lantibiotic consisting of a 19 amino acid tetracyclic polypeptide produced by Streptomyces cinnamoneus. It is a heterodetic cyclic peptide, a macrocycle, a type B lantibiotic and a L-cysteine thioether.
The molecule <smiles>O1C(C1C(O)=O)(C)C</smiles> is dimethyloxirane-2-carboxylic acid. It is also related to or classified as epoxide . It is also related to or classified as carboxylic acid .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H+].[Cl-].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N</smiles> is acridine yellow. It has the role of fluorochrome. It is also related to or classified as hydrochloride, aminoacridines.
The molecule <smiles>O=C1C2=C(O)C3=C(C=C(C)O[C@@H]3CCC)C=C2C(=O)C=C1[C@H]4OC(CO)[C@H]([C@H]4O)O</smiles> is Anhydroexfoliamycin. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C1COc2ccccc2OCCOCCOc2ccccc2OCCO1</smiles> is A crown ether that is 18-crown-6 ortho-fused to two benzene rings at positions 8-9 and 17-18. It has the role of phase-transfer catalyst. It is also related to or classified as benzenes, crown ether.
The molecule <smiles>C1=C(C(=C(N=C1Cl)C(=O)O)Cl)N</smiles> is an organochlorine pesticide having a 3,6-dichlorinated 4-aminopicolinic acid structure. It has a role as a herbicide. It is an organochlorine pesticide, a member of pyridines and an aromatic amine. It derives from a picolinic acid.
The molecule <smiles>C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O</smiles> is a beta-D-glucoside compound having a a hexahydroxydiphenoyl (HHDP) group bridging over positions 4 and 6, galloyl groups at positions 2 and 3 and a 4-hydroxyphenyl substituent at the 1-position. Isolated from Eugenia hyemalis, it exhibits inhibitory activity against HIV-1. It has a role as a metabolite and an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a beta-D-glucoside and a gallate ester. It derives from a hydroquinone O-beta-D-glucopyranoside.
The molecule <smiles>CC/C=C\\C[C@H]1C(=C/C=C\\CCCCCCCC(=O)[O-])O1</smiles> is an unsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It derives from a 9,11,15-octadecatrienoate. It is a conjugate base of a (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid.
The molecule <smiles>O=C1[C@](OC[C@@]2([C@]1([C@@H]3[C@H](C[C@@H](C)CC3)C=C2)C)O)(O)C</smiles> is Oblongolide U. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@H]1C)C)OC)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-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>CC(C)c1nc(C)cc(O)n1</smiles> is A hydroxypyrimidine that is pyrimidine substituted by an isopropyl group at position 2, a methyl group at position 6 and a hydroxy group at position 4. It is also related to or classified as hydroxypyrimidine.
The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of 7-deoxyloganic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-deoxyloganic acid.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol bisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,4-bisphosphate(4-).
The molecule <smiles>CCOS(C)(=O)=O</smiles> is A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol. It has the role of alkylating agent. It has the role of mutagen. It has the role of antineoplastic agent. It has the role of genotoxin. It has the role of carcinogenic agent. It has the role of teratogenic agent. It is also related to or classified as methanesulfonate ester .
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=C4C(O[C@H](CC4=C3)C(O)(C)C)(C)C)NC2C(C=C)(C)C)C</smiles> is Variecolorin K. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-12084. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(NC=N1)/C=C/C(=O)[O-]</smiles> is an monocarboxylic acid anion that is the conjugate base of urocanic acid. It has a role as a human metabolite. It is a conjugate base of a urocanic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-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]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCC2=CC=CC=C2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(4-phenylbutyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>S1S[C@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)[C@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> is Pretrichodermamide C. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCOC(=O)c1ccccc1C(=O)OCCCC</smiles> is A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of  butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has the role of metabolite. It has the role of teratogenic agent. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of environmental contaminant. It has the role of plasticiser. Its functional parent is butan-1-ol.  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>C1=CC=C(C=C1)CCC(=O)CCO</smiles> is a beta-hydroxy ketone that is pentan-3-one with a hydroxy group at position 1 and a phenyl group at position 5. Isolated from the edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress-dependent cell death. It has a role as a metabolite and a neuroprotective agent. It is a beta-hydroxy ketone and a primary alcohol.
The molecule <smiles>C/C=C/C1=CC2=C(C=C1)OC(=C2)C3=CC=C(C=C3)O</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans and a member of phenols.
The molecule <smiles>C([C@H](CC(C)C)NC([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]3N(CCC3)C([C@@H](NC([C@H](CCCNC(=N)N)NC([C@H](CCCNC(N)=N)NC([C@H](C)NC([C@H]([C@H](CC)C)N)=O)=O)=O)=O)CC4=CN=CN4)=O)=O)=O)(=O)O</smiles> is an oligopeptide comprising of nine amino acids with sequence L-Ile-L-Ala-L-Arg-L-Arg-L-His-L-Pro-L-Tyr-L-Phe-L-Leu. It was originally isolated from pepsin-treated human plasma and shares some sequence homology with the C-terminal end of neurotensin. It is a potent histamine releaser and may serve as an inflammatory mediator. It has the role of histamine releasing agent. It has the role of human metabolite. It is also related to or classified as oligopeptide .
The molecule <smiles>O1C(O)C(OC=2C=C(OC)C3=C(O)C=4CO[C@H](CC4C=C3C2)C)C(O)C(C1CO)OC</smiles> is 3-[[(3S)-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-2,4-diol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
The molecule <smiles>COP(=O)(OC)OC=C(Cl)Cl</smiles> is an alkenyl phosphate that is the 2,2-dichloroethenyl ester of dimethyl phosphate. It has the role of antibacterial agent. It has the role of anthelminthic drug. It has the role of antifungal agent. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as dialkyl phosphate, organophosphate insecticide, alkenyl phosphate, organochlorine acaricide.
The molecule <smiles>CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is pantetheine 4'-phosphate with D (R) configuration at the 2' position. It has a role as a prosthetic group. It is a conjugate acid of a D-pantetheine 4'-phosphate(2-).
The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N)CN=C(N)N</smiles> is a dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group. It is a tautomer of a beta-Asp-Arg zwitterion.
The molecule <smiles>[H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](O)CC[C@]12C</smiles> is A 3alpha-hydroxy steroid that is androst-5-ene carrying three additional hydroxy groups at positions 3alpha, 16beta and 17beta. It is also related to or classified as 16beta-hydroxy steroid .  It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as triol.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C1=C(C(=CC=C1)O)O</smiles> is a member of the class of catechols that is catechol in which one of the hydrogens that is ortho to a hydroxy group has been replaced by an isopropyl group.
The molecule <smiles>CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is A fluorescent dye of absorption wavelength 401 nm and emission wavelength 421 nm derived from tris(triethylammonium)-8-hydroxypyrene-1,3,6-trisulfonate. It has the role of fluorochrome. It is also related to or classified as organoammonium salt.
The molecule <smiles>OC(=O)CCc1c(O)cc([nH]c1=O)C([O-])=O</smiles> is an  oxo carboxylic acid anion that is the conjugate base of 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid. It is also related to or classified as oxo carboxylic acid anion.
The molecule <smiles>C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)OC(=O)C3=C(C=C(C=C3C)O)O)(C)O</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy and methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 6.Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antineoplastic agent, an antibacterial agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, a member of resorcinols, a tertiary alcohol, a member of isochromenes and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.
The molecule <smiles>CC(C)([NH3+])Cc1ccccc1</smiles> is phentermine(1+). It is a conjugate acid of phentermine. It is also related to or classified as organic cation.
The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O</smiles> is a pantothenic acid having R-configuration. It has a role as an antidote to curare poisoning, a B vitamin and a human blood serum metabolite. It is a conjugate acid of a (R)-pantothenate.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O</smiles> is A dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position. It has the role of mouse metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 3-hexaprenyl-4,5-dihydroxybenzoate. It is also related to or classified as dihydroxybenzoic acid.
The molecule <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC=NC=C5</smiles> is (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
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)C)C</smiles> is 1-[(4R,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]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O</smiles> is a member of the class of lipid As that is lipid IIA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IIA. It is a conjugate acid of a lipid IIB(2-).
The molecule <smiles>O=C(OC[C@H]1O[C@@H](OC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@H](O)[C@H]([C@@H]1O)O)CCCCCCCCCC(C)C</smiles> is 1'-(6"-0-(I I " '-methyllauryl) -P-glucopyranosyloxy]-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-I -hydroxy-yl, yl-carotene. It is also related to or classified as xanthophyll .
The molecule <smiles>OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl</smiles> is A tertiary alcohol that is DDT in which the benzylic hydrogen has been replaced by a hydroxy group. Its functional parent is DDT. It is also related to or classified as tertiary alcohol . It is also related to or classified as organochlorine acaricide, monochlorobenzenes.
The molecule <smiles>C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N</smiles> is a diiodotyrosine that is L-tyrosine carrying iodo-substituents at positions C-3 and C-5 of the benzyl group. It is an intermediate in the thyroid hormone synthesis. It has a role as a human metabolite and a mouse metabolite. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a diiodotyrosine. It is a conjugate acid of a 3,5-diiodo-L-tyrosinate(1-).