BASF-AI/PubChemSMILESBitextMining · Datasets at Hugging Face

description stringlengths 17 1.11k	canonical_smiles stringlengths 1 253
4-Glutathionyl cyclophosphamide is a peptide.	C1COP(=O)(NC1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N(CCCl)CCCl
E3040 is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group, methyl group, hydroxy group and methyl group at position 2,4,5,6 and 7, respectively. It is a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase and exhibits anti-inflammatory properties. The drug was being developed by Eisai (Tokyo, Japan) for the treatment of bowel disease. It has a role as an anti-inflammatory drug, a uricosuric drug and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of benzothiazoles, a member of pyridines, a secondary amino compound and an organic hydroxy compound.	CC1=C(C2=C(C(=C1O)C)SC(=N2)NC)CC3=CN=CC=C3
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate is an aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040. It has a role as a xenobiotic metabolite. It is a member of benzothiazoles, a member of pyridines, an aryl sulfate and a secondary amino compound. It is functionally related to an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-).	CC1=C(C2=C(C(=C1OS(=O)(=O)O)C)SC(=N2)NC)CC3=CN=CC=C3
Hydroxylamine hydrochloride is an organic molecular entity.	NO.Cl
NAc-FnorLRF-amide is a peptide.	CCCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C
N-Acetyl-leu-leu-leu-leu-leu-tyr-amide is a peptide.	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C
Pristinamycin IB is a cyclodepsipeptide.	CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)NC)C
Pristinamycin IC is a cyclodepsipeptide.	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)O1)C4=CC=CC=C4)CC5=CC=C(C=C5)N(C)C)C)C)NC(=O)C6=C(C=CC=N6)O
Tetramethylchloromethylrosamine is an organic cation.	CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=C(C=C4)CCl
Quinoline-3-carboxamides is a member of quinolines.	C1=CC(=CC=C1N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=NC=C4)C(=O)N)F
SC-57666 is a stilbenoid.	CS(=O)(=O)C1=CC=C(C=C1)C2=C(CCC2)C3=CC=C(C=C3)F
DU 122290 is a member of pyrroles.	CCN1CCCC1C2=CC=C(N2)C3=C(C=CC(=C3)S(=O)(=O)CC)OC
L787257 is a member of bipyridines.	CS(=O)(=O)C1=CC=C(C=C1)C2=C(N=CC(=C2)Cl)C3=CN=CC=C3
Cycloguanil pamoate is a polymer.	CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O
SB 221284 is an indolyl carboxylic acid.	CSC1=C(C=C2C(=C1)CCN2C(=O)NC3=CN=CC=C3)C(F)(F)F
SB 228357 is an indolyl carboxylic acid.	COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)F)C(F)(F)F
SB 243213 is an indolyl carboxylic acid.	CC1=CC2=C(C=C1C(F)(F)F)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C
Tridihexethyl bromide is an organic bromide salt. It contains a tridihexethyl.	CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]
Propantheline chloride is an organic molecular entity.	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C.[Cl-]
Cromakalim is a 1-benzopyran.	CC1(C(C(C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C
N-butanoyl-lhomoserine lactone is a N-acyl-amino acid.	CCCC(=O)NC1CCOC1=O
2 -(Butylamido)-4-hydroxybutanoic acid is a N-acyl-amino acid.	CCCC(=O)NC(CCO)C(=O)O
Sodium arsenite is an inoganic sodium salt with formula with formula NaAsO2. It has a role as an insecticide, an antibacterial agent, a herbicide, a rodenticide, a carcinogenic agent, an antineoplastic agent and an antifungal agent. It is an arsenic molecular entity and an inorganic sodium salt.	[O-][As]=O.[Na+]
MK826 is a member of carbapenems.	CC1C2C(C(=O)N2C(=C1SC3NC(CS3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O
2-(Biaryl)carbapenems is a member of biphenyls.	CC(C1C2CC(=C(N2C1=O)C(=O)O)C3=CC=C(C=C3)C4=CC=CC=C4)O
2,6-diamino-7-hydroxy-azelaic acid is a alpha,omega-dicarboxylic acid that is azelaic acid substituted by amino groups at positions 2 and 6. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a 3-hydroxy carboxylic acid, a gamma-amino acid, a diamino acid and an alpha,omega-dicarboxylic acid.	C(CC(C(CC(=O)O)O)N)CC(C(=O)O)N
Telomestatin is a member of 1,3-oxazoles.	CC1=C2C3=NC(=C(O3)C)C4=NC(=CO4)C5=NC(=CO5)C6=NC(=CO6)C7=NC(=CO7)C8=NC(=CO8)C9=NC(CS9)C(=N2)O1
Omega-Cycloheptylundecanoic acid is a long-chain fatty acid.	C1CCCC(CC1)CCCCCCCCCCC(=O)O
4-Hydroxy-3-nitrosobenzamide is a member of benzamides.	C1=CC(=C(C=C1C(=O)N)N=O)O
Esmeraldic acid is a member of phenazines.	CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)O)C(=O)O
Saphenic acid is a member of phenazines.	CC(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O)O
Saphenic acid methyl ester is a member of phenazines.	CC(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)OC)O
6-Acetophenazine-1-carboxylic acid is a member of phenazines.	CC(=O)C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O
Trisphaeridine is a member of phenanthridines.	C1OC2=C(O1)C=C3C4=CC=CC=C4N=CC3=C2
Vasconine is a member of phenanthridines.	COC1=C(C=C2C3=CC=CC4=C3[N+](=CC2=C1)CC4)OC
6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine is a benzophenanthridine alkaloid.	CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CCO
3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine is a member of phenanthridines.	COC1CC2=C(C=C1)C3=CC4=C(C=C3C=N2)OCO4
(+/-)-6-Acetonyldihydrochelerythrine is a benzophenanthridine alkaloid.	CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
1-deoxy-1-iminoerythritol 4-phosphate is an alditol 4-phosphate and a tetritol phosphate.	C(C(C(C=N)O)O)OP(=O)(O)O
Fe(CN)2 is a nitrile.	[C-]#N.[C-]#N.[Fe+2]
Hydroxysanguinarine is a benzophenanthridine alkaloid.	CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6
N-methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one is a benzophenanthridine alkaloid.	CN1C2=C(C=CC3=CC(=C(C=C32)OC)OC)C4=C(C1=O)C(=C(C=C4)OC)OC
Norchelerythrine is a benzophenanthridine alkaloid.	COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)OC
Chelilutine is a benzophenanthridine alkaloid.	C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5
Assoanine is a member of phenanthridines.	COC1=C(C=C2C(=C1)CN3CCC4=C3C2=CC=C4)OC
3-buten-1-amine is an alkylamine.	C=CCCN
Methyl 5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate is a member of 1,3,4-oxadiazoles.	COC(=O)C1=NN=C(O1)NCCC=C
5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid is a ureidocarboxylic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate.	C1(=NC(=O)NC1(C(=O)O)O)NC(=O)N
2-iodo-6-methoxyphenol is a member of phenols and an organoiodine compound.	COC1=C(C(=CC=C1)I)O
2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N-methylbenzamide is an alkaloid.	CN(CCC1=CC=C(C=C1)O)C(=O)C2=CC(=C(C=C2Br)OC)O
Esmeraldin B is a member of phenazines.	CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)OC(=O)C8=C(C=CC=C8O)C)C(=O)O
3,5-dihydroxyphenylglyoxylic acid is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a 3,5-dihydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of resorcinols. It is functionally related to a glyoxylic acid.	C1=C(C=C(C=C1O)O)C(=O)C(=O)O
Norreticuline is an isoquinolinol, a benzyltetrahydroisoquinoline and a benzylisoquinoline alkaloid. It is a conjugate base of a norreticuline(1+).	COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)O)O
2,3,9,10-tetrahydroxyberbine is a berberine alkaloid that is berbine substituted by hydroxy groups at positions 2, 3, 9 and 10. It has a role as a metabolite. It is a berberine alkaloid, a polyphenol and an organic heterotetracyclic compound. It is functionally related to a berbine.	C1CN2CC3=C(CC2C4=CC(=C(C=C41)O)O)C=CC(=C3O)O
2,3,9,10-Tetrahydroxyberberine is an alkaloid.	C1C[N+]2=C(C=C3C=CC(=C(C3=C2)O)O)C4=CC(=C(C=C41)O)O
1,8-Dihydroxy-3-methylnaphthalene is a member of naphthols.	CC1=CC2=C(C(=CC=C2)O)C(=C1)O
Tetracenomycin E is a tetracenomycin and a member of tetracenequinones.	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)OC)C(=O)O
Tetracenomycin M is a tetracenomycin.	CC1(CC(CC2=CC3=C(C(=C21)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)O
Tetracenomycin F1 methyl ester is a tetracenecarboxylate ester and a methyl ester. It is functionally related to a tetracenomycin F1.	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3)C=C(C=C4O)O)O)C(=O)OC
Decarboxytetracenomycin F1 is a member of tetracenes.	CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3)C=C(C=C4O)O)O
Tetracenomycin D3 methyl ester is a tetracenecarboxylate ester, a member of tetracenequinones and a methyl ester. It is functionally related to a tetracenomycin D3.	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)OC
Tetracenomycin D1 is a tetracenomycin and a member of tetracenequinones.	CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O
Tetracenomycin B1 is a tetracenomycin and a member of tetracenequinones.	CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)O
Tetracenomycin B2 is a tetracenomycin, a member of tetracenequinones and a methyl ester.	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)O)C(=O)OC
Dehydrorabelomycin is an angucycline.	CC1=CC2=CC(=C3C(=C2C(=C1)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O
Stealthin C is an organic heterotetracyclic compound that is 10H-benzo[b]fluorene substituted by a methyl group at position 1, hydroxy groups at positions 4, 5 and 9, oxo group at position 10, and an amino group at position 11. It has a role as a bacterial metabolite. It is an organic heterotetracyclic compound, a polyphenol and a primary amino compound.	CC1=CC2=C(C(=C1)O)C3=C(C2N)C(=O)C4=C(C3=O)C=CC=C4O
8-O-methyltetrangulol is a member of tetraphenes. It is functionally related to a tetrangulol.	CC1=CC2=C(C(=C1)O)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4OC
19-hydroxytetrangulol is a member of tetraphenes. It is functionally related to a tetrangulol.	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C4=C(C=C(C=C4C=C3)CO)O
Methyl nogalonate is the methyl ester of nogalonic acid. It is a methyl ester, a polyketide, a polyphenol and a dihydroxyanthraquinone. It is functionally related to a nogalonic acid. It is a conjugate acid of a methyl nogalonate(1-).	CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O
Nogalonic acid is a dihydroxyanthraquinone that is 1,8-dihydroxy-9,10-anthraquinone which is substituted a position 2 by a 3-oxobutanoyl group and at position 3 by a carboxymethyl group. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is an oxo monocarboxylic acid, a polyphenol, a polyketide and a dihydroxyanthraquinone. It is a conjugate acid of a nogalonate(2-).	CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O)O
Dihydro-nogalonic acid methyl ester is a dihydroxyanthraquinone that is chrysazin which is substituted by a 3-hydroxybutanoyl group at position 2 and by a 2-methoxy-2-oxoethyl at position 3. It is a dihydroxyanthraquinone, a polyketide, a polyphenol, a methyl ester and a beta-hydroxy ketone.	CC(CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O)O
Phenanthroviridin is a member of phenanthridines.	CC1=CC2=CN=C3C(=C2C(=C1)O)C(=O)C4=C(C3=O)C(=CC=C4)O
Anatalline is a citraconoyl group.	C1CNC(CC1C2=CN=CC=C2)C3=CN=CC=C3
5-aminopentanal is an omega-aminoaldehyde that is pentanal which is substituted at position 5 by an amino group. It is an intermediate in the biosynthesis of L-lysine derived alkaloids. It has a role as a plant metabolite. It is a conjugate base of a 5-ammoniopentanal.	C(CCN)CC=O
3-dimethylallyl-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of phenols. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxyphenylpyruvate(1-).	CC(=CCC1=C(C=CC(=C1)CC(=O)C(=O)O)O)C
3-dimethylallyl-4-hydroxymandelic acid is a 2-hydroxy monocarboxylic acid that is mandelic acid carrying dimethylallyl and hydroxy substituents at positions 3 and 4 respectively. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It is functionally related to a mandelic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxymandelate.	CC(=CCC1=C(C=CC(=C1)C(C(=O)O)O)O)C
3-dimethylallyl-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid bearing an additional dimethylallyl substituent at position 3. It has a role as a plant metabolite. It is a conjugate acid of a 3-dimethylallyl-4-hydroxybenzoate.	CC(=CCC1=C(C=CC(=C1)C(=O)O)O)C
3-Dimethylallyl-4-hydroxybenzaldehyde is a carbonyl compound.	CC(=CCC1=C(C=CC(=C1)C=O)O)C
3-Methylpyrrole-2,4-dicarboxylic acid is a member of pyrroles and a carboxylic acid.	CC1=C(NC=C1C(=O)O)C(=O)O
Butenafine hydrochloride is the hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and an antifungal drug. It is a hydrochloride and an ammonium salt. It contains a butenafine.	CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32.Cl
Moperone hydrochloride is an aromatic ketone.	CC1=CC=C(C=C1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)O.Cl
2-hydroxy-2,3-dihydrogenistein is a hydroxyisoflavanone that is 2,3-dihydrogenistein with a hydroxy substituent at position 2. It is functionally related to a genistein. It is a conjugate acid of a 2-hydroxy-2,3-dihydrogenistein-7-olate.	C1=CC(=CC=C1C2C(OC3=CC(=CC(=C3C2=O)O)O)O)O
Dimefline hydrochloride is an organic molecular entity.	CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C3=CC=CC=C3.Cl
Dibenzepin hydrochloride is a dibenzodiazepine.	CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C.Cl
Tiaramide hydrochloride is a member of benzothiazoles.	C1CN(CCN1CCO)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O.Cl
Tramazoline hydrochloride is a member of tetralins.	C1CCC2=C(C1)C=CC=C2NC3=NCCN3.Cl
2-chloro-3-oxoadipic acid is an oxo dicarboxylic acid that is adipic acid which is substituted by a chloro group at position 2 and by an oxo group at position 3. It has a role as a bacterial metabolite. It is an organochlorine compound and an oxo dicarboxylic acid. It is functionally related to an adipic acid. It is a conjugate acid of a 2-chloro-3-oxoadipate.	C(CC(=O)O)C(=O)C(C(=O)O)Cl
Piperazine phosphate is an organoammonium phosphate and a piperazinium salt.	C1CNCCN1.O.OP(=O)(O)O
Sodium p-aminohippurate is an organic sodium salt that is the monosodium salt of p-aminohippuric acid. It has a role as a diagnostic agent. It contains a p-aminohippurate.	C1=CC(=CC=C1C(=O)NCC(=O)[O-])N.[Na+]
Disodium bis[mu-tartrato(4-)]diantimonate(2-) is an antimony coordination entity. It has a role as a schistosomicide drug.	C12C3C(=O)O[Sb-]4(O3)OC(C5C(=O)O[Sb-](O1)(O5)OC2=O)C(=O)O4.[Na+].[Na+]
Sarpogrelate hydrochloride is a stilbenoid.	CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OC(=O)CCC(=O)O.Cl
Gadoversetamide is a gadolinium coordination entity that consists of Gd(3+) coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver. It has a role as a MRI contrast agent.	COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
Difeterol hydrochloride is a diarylmethane.	CC(C(C1=CC=CC=C1)O)N(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3.Cl
Migrenin (TN) is an oxopurine.	CC1=CC(=O)N(N1C)C2=CC=CC=C2.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Benexate hydrochloride is an organic molecular entity.	C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3.Cl
2H-indene is an indene.	C1C=C2C=CC=CC2=C1
6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid is an N-acylamino acid consisting of 6-aminohexanoic acid bearing an N-(4-hydroxy-3-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid and a member of 2-nitrophenols. It is functionally related to a 6-aminohexanoic acid. It is a conjugate acid of a 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate.	C1=CC(=C(C=C1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O
Imidazolium cation is an imidazolium ion that is the cation resulting from protonation at the 3-position of 1H-imidazole. It is a conjugate acid of a 1H-imidazole.	C1=C[NH+]=CN1
Mu-oxodiiron is an iron coordination entity consisting of two iron atoms coordinated to a central oxygen.	O.[Fe].[Fe]
1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 4 have been replaced by pentan-2-ylamino and 2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl groups, respectively. It is a member of pyrrolidin-2-ones, a secondary amino compound, a member of benzoic acids and a primary alcohol. It is functionally related to a benzoic acid.	CCC(CC)NC1=C(C=CC(=C1)C(=O)O)N2C(=O)CCC2(CO)CO

4-Glutathionyl cyclophosphamide is a peptide.

C1COP(=O)(NC1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N(CCCl)CCCl

E3040 is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group, methyl group, hydroxy group and methyl group at position 2,4,5,6 and 7, respectively. It is a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase and exhibits anti-inflammatory properties. The drug was being developed by Eisai (Tokyo, Japan) for the treatment of bowel disease. It has a role as an anti-inflammatory drug, a uricosuric drug and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of benzothiazoles, a member of pyridines, a secondary amino compound and an organic hydroxy compound.

CC1=C(C2=C(C(=C1O)C)SC(=N2)NC)CC3=CN=CC=C3

5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate is an aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040. It has a role as a xenobiotic metabolite. It is a member of benzothiazoles, a member of pyridines, an aryl sulfate and a secondary amino compound. It is functionally related to an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-).

CC1=C(C2=C(C(=C1OS(=O)(=O)O)C)SC(=N2)NC)CC3=CN=CC=C3

Hydroxylamine hydrochloride is an organic molecular entity.

NO.Cl

NAc-FnorLRF-amide is a peptide.

CCCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C

N-Acetyl-leu-leu-leu-leu-leu-tyr-amide is a peptide.

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C

Pristinamycin IB is a cyclodepsipeptide.

CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)NC)C

Pristinamycin IC is a cyclodepsipeptide.

CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)O1)C4=CC=CC=C4)CC5=CC=C(C=C5)N(C)C)C)C)NC(=O)C6=C(C=CC=N6)O

Tetramethylchloromethylrosamine is an organic cation.

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=C(C=C4)CCl

Quinoline-3-carboxamides is a member of quinolines.

C1=CC(=CC=C1N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=NC=C4)C(=O)N)F

SC-57666 is a stilbenoid.

CS(=O)(=O)C1=CC=C(C=C1)C2=C(CCC2)C3=CC=C(C=C3)F

DU 122290 is a member of pyrroles.

CCN1CCCC1C2=CC=C(N2)C3=C(C=CC(=C3)S(=O)(=O)CC)OC

L787257 is a member of bipyridines.

CS(=O)(=O)C1=CC=C(C=C1)C2=C(N=CC(=C2)Cl)C3=CN=CC=C3

Cycloguanil pamoate is a polymer.

CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O

SB 221284 is an indolyl carboxylic acid.

CSC1=C(C=C2C(=C1)CCN2C(=O)NC3=CN=CC=C3)C(F)(F)F

SB 228357 is an indolyl carboxylic acid.

COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)F)C(F)(F)F

SB 243213 is an indolyl carboxylic acid.

CC1=CC2=C(C=C1C(F)(F)F)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C

Tridihexethyl bromide is an organic bromide salt. It contains a tridihexethyl.

CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]

Propantheline chloride is an organic molecular entity.

CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C.[Cl-]

Cromakalim is a 1-benzopyran.

CC1(C(C(C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C

N-butanoyl-lhomoserine lactone is a N-acyl-amino acid.

CCCC(=O)NC1CCOC1=O

2 -(Butylamido)-4-hydroxybutanoic acid is a N-acyl-amino acid.

CCCC(=O)NC(CCO)C(=O)O

Sodium arsenite is an inoganic sodium salt with formula with formula NaAsO2. It has a role as an insecticide, an antibacterial agent, a herbicide, a rodenticide, a carcinogenic agent, an antineoplastic agent and an antifungal agent. It is an arsenic molecular entity and an inorganic sodium salt.

[O-][As]=O.[Na+]

MK826 is a member of carbapenems.

CC1C2C(C(=O)N2C(=C1SC3NC(CS3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O

2-(Biaryl)carbapenems is a member of biphenyls.

CC(C1C2CC(=C(N2C1=O)C(=O)O)C3=CC=C(C=C3)C4=CC=CC=C4)O

2,6-diamino-7-hydroxy-azelaic acid is a alpha,omega-dicarboxylic acid that is azelaic acid substituted by amino groups at positions 2 and 6. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a 3-hydroxy carboxylic acid, a gamma-amino acid, a diamino acid and an alpha,omega-dicarboxylic acid.

C(CC(C(CC(=O)O)O)N)CC(C(=O)O)N

Telomestatin is a member of 1,3-oxazoles.

CC1=C2C3=NC(=C(O3)C)C4=NC(=CO4)C5=NC(=CO5)C6=NC(=CO6)C7=NC(=CO7)C8=NC(=CO8)C9=NC(CS9)C(=N2)O1

Omega-Cycloheptylundecanoic acid is a long-chain fatty acid.

C1CCCC(CC1)CCCCCCCCCCC(=O)O

4-Hydroxy-3-nitrosobenzamide is a member of benzamides.

C1=CC(=C(C=C1C(=O)N)N=O)O

Esmeraldic acid is a member of phenazines.

CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)O)C(=O)O

Saphenic acid is a member of phenazines.

CC(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O)O

Saphenic acid methyl ester is a member of phenazines.

CC(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)OC)O

6-Acetophenazine-1-carboxylic acid is a member of phenazines.

CC(=O)C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O

Trisphaeridine is a member of phenanthridines.

C1OC2=C(O1)C=C3C4=CC=CC=C4N=CC3=C2

Vasconine is a member of phenanthridines.

COC1=C(C=C2C3=CC=CC4=C3[N+](=CC2=C1)CC4)OC

6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine is a benzophenanthridine alkaloid.

CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CCO

3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine is a member of phenanthridines.

COC1CC2=C(C=C1)C3=CC4=C(C=C3C=N2)OCO4

(+/-)-6-Acetonyldihydrochelerythrine is a benzophenanthridine alkaloid.

CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5

1-deoxy-1-iminoerythritol 4-phosphate is an alditol 4-phosphate and a tetritol phosphate.

C(C(C(C=N)O)O)OP(=O)(O)O

Fe(CN)2 is a nitrile.

[C-]#N.[C-]#N.[Fe+2]

Hydroxysanguinarine is a benzophenanthridine alkaloid.

CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6

N-methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one is a benzophenanthridine alkaloid.

CN1C2=C(C=CC3=CC(=C(C=C32)OC)OC)C4=C(C1=O)C(=C(C=C4)OC)OC

Norchelerythrine is a benzophenanthridine alkaloid.

COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)OC

Chelilutine is a benzophenanthridine alkaloid.

C[N+]1=C2C(=C3C(=CC(=C(C3=C1)OC)OC)OC)C=CC4=CC5=C(C=C42)OCO5

Assoanine is a member of phenanthridines.

COC1=C(C=C2C(=C1)CN3CCC4=C3C2=CC=C4)OC

3-buten-1-amine is an alkylamine.

C=CCCN

Methyl 5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate is a member of 1,3,4-oxadiazoles.

COC(=O)C1=NN=C(O1)NCCC=C

5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid is a ureidocarboxylic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate.

C1(=NC(=O)NC1(C(=O)O)O)NC(=O)N

2-iodo-6-methoxyphenol is a member of phenols and an organoiodine compound.

COC1=C(C(=CC=C1)I)O

2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N-methylbenzamide is an alkaloid.

CN(CCC1=CC=C(C=C1)O)C(=O)C2=CC(=C(C=C2Br)OC)O

Esmeraldin B is a member of phenazines.

CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)OC(=O)C8=C(C=CC=C8O)C)C(=O)O

3,5-dihydroxyphenylglyoxylic acid is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a 3,5-dihydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of resorcinols. It is functionally related to a glyoxylic acid.

C1=C(C=C(C=C1O)O)C(=O)C(=O)O

Norreticuline is an isoquinolinol, a benzyltetrahydroisoquinoline and a benzylisoquinoline alkaloid. It is a conjugate base of a norreticuline(1+).

COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)O)O

2,3,9,10-tetrahydroxyberbine is a berberine alkaloid that is berbine substituted by hydroxy groups at positions 2, 3, 9 and 10. It has a role as a metabolite. It is a berberine alkaloid, a polyphenol and an organic heterotetracyclic compound. It is functionally related to a berbine.

C1CN2CC3=C(CC2C4=CC(=C(C=C41)O)O)C=CC(=C3O)O

2,3,9,10-Tetrahydroxyberberine is an alkaloid.

C1C[N+]2=C(C=C3C=CC(=C(C3=C2)O)O)C4=CC(=C(C=C41)O)O

1,8-Dihydroxy-3-methylnaphthalene is a member of naphthols.

CC1=CC2=C(C(=CC=C2)O)C(=C1)O

Tetracenomycin E is a tetracenomycin and a member of tetracenequinones.

CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)OC)C(=O)O

Tetracenomycin M is a tetracenomycin.

CC1(CC(CC2=CC3=C(C(=C21)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)O

Tetracenomycin F1 methyl ester is a tetracenecarboxylate ester and a methyl ester. It is functionally related to a tetracenomycin F1.

CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3)C=C(C=C4O)O)O)C(=O)OC

Decarboxytetracenomycin F1 is a member of tetracenes.

CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3)C=C(C=C4O)O)O

Tetracenomycin D3 methyl ester is a tetracenecarboxylate ester, a member of tetracenequinones and a methyl ester. It is functionally related to a tetracenomycin D3.

CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)OC

Tetracenomycin D1 is a tetracenomycin and a member of tetracenequinones.

CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O

Tetracenomycin B1 is a tetracenomycin and a member of tetracenequinones.

CC1=CC(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)O

Tetracenomycin B2 is a tetracenomycin, a member of tetracenequinones and a methyl ester.

CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)O)C(=O)OC

Dehydrorabelomycin is an angucycline.

CC1=CC2=CC(=C3C(=C2C(=C1)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O

Stealthin C is an organic heterotetracyclic compound that is 10H-benzo[b]fluorene substituted by a methyl group at position 1, hydroxy groups at positions 4, 5 and 9, oxo group at position 10, and an amino group at position 11. It has a role as a bacterial metabolite. It is an organic heterotetracyclic compound, a polyphenol and a primary amino compound.

CC1=CC2=C(C(=C1)O)C3=C(C2N)C(=O)C4=C(C3=O)C=CC=C4O

8-O-methyltetrangulol is a member of tetraphenes. It is functionally related to a tetrangulol.

CC1=CC2=C(C(=C1)O)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4OC

19-hydroxytetrangulol is a member of tetraphenes. It is functionally related to a tetrangulol.

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C4=C(C=C(C=C4C=C3)CO)O

Methyl nogalonate is the methyl ester of nogalonic acid. It is a methyl ester, a polyketide, a polyphenol and a dihydroxyanthraquinone. It is functionally related to a nogalonic acid. It is a conjugate acid of a methyl nogalonate(1-).

CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O

Nogalonic acid is a dihydroxyanthraquinone that is 1,8-dihydroxy-9,10-anthraquinone which is substituted a position 2 by a 3-oxobutanoyl group and at position 3 by a carboxymethyl group. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is an oxo monocarboxylic acid, a polyphenol, a polyketide and a dihydroxyanthraquinone. It is a conjugate acid of a nogalonate(2-).

CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O)O

Dihydro-nogalonic acid methyl ester is a dihydroxyanthraquinone that is chrysazin which is substituted by a 3-hydroxybutanoyl group at position 2 and by a 2-methoxy-2-oxoethyl at position 3. It is a dihydroxyanthraquinone, a polyketide, a polyphenol, a methyl ester and a beta-hydroxy ketone.

CC(CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O)O

Phenanthroviridin is a member of phenanthridines.

CC1=CC2=CN=C3C(=C2C(=C1)O)C(=O)C4=C(C3=O)C(=CC=C4)O

Anatalline is a citraconoyl group.

C1CNC(CC1C2=CN=CC=C2)C3=CN=CC=C3

5-aminopentanal is an omega-aminoaldehyde that is pentanal which is substituted at position 5 by an amino group. It is an intermediate in the biosynthesis of L-lysine derived alkaloids. It has a role as a plant metabolite. It is a conjugate base of a 5-ammoniopentanal.

C(CCN)CC=O

3-dimethylallyl-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3-dimethylallyl-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of phenols. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxyphenylpyruvate(1-).

CC(=CCC1=C(C=CC(=C1)CC(=O)C(=O)O)O)C

3-dimethylallyl-4-hydroxymandelic acid is a 2-hydroxy monocarboxylic acid that is mandelic acid carrying dimethylallyl and hydroxy substituents at positions 3 and 4 respectively. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It is functionally related to a mandelic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxymandelate.

CC(=CCC1=C(C=CC(=C1)C(C(=O)O)O)O)C

3-dimethylallyl-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid bearing an additional dimethylallyl substituent at position 3. It has a role as a plant metabolite. It is a conjugate acid of a 3-dimethylallyl-4-hydroxybenzoate.

CC(=CCC1=C(C=CC(=C1)C(=O)O)O)C

3-Dimethylallyl-4-hydroxybenzaldehyde is a carbonyl compound.

CC(=CCC1=C(C=CC(=C1)C=O)O)C

3-Methylpyrrole-2,4-dicarboxylic acid is a member of pyrroles and a carboxylic acid.

CC1=C(NC=C1C(=O)O)C(=O)O

Butenafine hydrochloride is the hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and an antifungal drug. It is a hydrochloride and an ammonium salt. It contains a butenafine.

CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32.Cl

Moperone hydrochloride is an aromatic ketone.

CC1=CC=C(C=C1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)O.Cl

2-hydroxy-2,3-dihydrogenistein is a hydroxyisoflavanone that is 2,3-dihydrogenistein with a hydroxy substituent at position 2. It is functionally related to a genistein. It is a conjugate acid of a 2-hydroxy-2,3-dihydrogenistein-7-olate.

C1=CC(=CC=C1C2C(OC3=CC(=CC(=C3C2=O)O)O)O)O

Dimefline hydrochloride is an organic molecular entity.

CC1=C(OC2=C(C1=O)C=CC(=C2CN(C)C)OC)C3=CC=CC=C3.Cl

Dibenzepin hydrochloride is a dibenzodiazepine.

CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C.Cl

Tiaramide hydrochloride is a member of benzothiazoles.

C1CN(CCN1CCO)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O.Cl

Tramazoline hydrochloride is a member of tetralins.

C1CCC2=C(C1)C=CC=C2NC3=NCCN3.Cl

2-chloro-3-oxoadipic acid is an oxo dicarboxylic acid that is adipic acid which is substituted by a chloro group at position 2 and by an oxo group at position 3. It has a role as a bacterial metabolite. It is an organochlorine compound and an oxo dicarboxylic acid. It is functionally related to an adipic acid. It is a conjugate acid of a 2-chloro-3-oxoadipate.

C(CC(=O)O)C(=O)C(C(=O)O)Cl

Piperazine phosphate is an organoammonium phosphate and a piperazinium salt.

C1CNCCN1.O.OP(=O)(O)O

Sodium p-aminohippurate is an organic sodium salt that is the monosodium salt of p-aminohippuric acid. It has a role as a diagnostic agent. It contains a p-aminohippurate.

C1=CC(=CC=C1C(=O)NCC(=O)[O-])N.[Na+]

Disodium bis[mu-tartrato(4-)]diantimonate(2-) is an antimony coordination entity. It has a role as a schistosomicide drug.

C12C3C(=O)O[Sb-]4(O3)OC(C5C(=O)O[Sb-](O1)(O5)OC2=O)C(=O)O4.[Na+].[Na+]

Sarpogrelate hydrochloride is a stilbenoid.

CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OC(=O)CCC(=O)O.Cl

Gadoversetamide is a gadolinium coordination entity that consists of Gd(3+) coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver. It has a role as a MRI contrast agent.

COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

Difeterol hydrochloride is a diarylmethane.

CC(C(C1=CC=CC=C1)O)N(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3.Cl

Migrenin (TN) is an oxopurine.

CC1=CC(=O)N(N1C)C2=CC=CC=C2.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Benexate hydrochloride is an organic molecular entity.

C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3.Cl

2H-indene is an indene.

C1C=C2C=CC=CC2=C1

6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid is an N-acylamino acid consisting of 6-aminohexanoic acid bearing an N-(4-hydroxy-3-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid and a member of 2-nitrophenols. It is functionally related to a 6-aminohexanoic acid. It is a conjugate acid of a 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate.

C1=CC(=C(C=C1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O

Imidazolium cation is an imidazolium ion that is the cation resulting from protonation at the 3-position of 1H-imidazole. It is a conjugate acid of a 1H-imidazole.

C1=C[NH+]=CN1

Mu-oxodiiron is an iron coordination entity consisting of two iron atoms coordinated to a central oxygen.

O.[Fe].[Fe]

1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 4 have been replaced by pentan-2-ylamino and 2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl groups, respectively. It is a member of pyrrolidin-2-ones, a secondary amino compound, a member of benzoic acids and a primary alcohol. It is functionally related to a benzoic acid.

CCC(CC)NC1=C(C=CC(=C1)C(=O)O)N2C(=O)CCC2(CO)CO