mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=NC2=C(N1)C(=S)N=CN2</smiles> is a thiol that is the tautomer of mercaptopurine. It has a role as an antineoplastic agent and an antimetabolite. It is a tautomer of a mercaptopurine. It derives from a hydride of a 7H-purine.
The molecule <smiles>CC(=O)CC(C(=O)[O-])[NH3+]</smiles> is zwitterionic form of 2-amino-4-oxopentanoic acid having an anionic carboxy group and a protonated amino group. It derives from a valerate. It is a tautomer of a 2-amino-4-oxopentanoic acid.
The molecule <smiles>C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3</smiles> is a spermidine alkaloid that is isolated from Maytenus heterophylla and Maytenus senegalensis. It has a role as a plant metabolite. It is a spermidine alkaloid, a lactam, an enamide, a secondary carboxamide and a tertiary carboxamide.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is A galactobiose that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactofuranoside. Its functional parent is beta-D-galactose. Its functional parent is beta-D-galactofuranose. It is also related to or classified as galactobiose.
The molecule <smiles>O=C1O[C@@H](C[C@H]2O[C@@H]3[C@H](OCO[C@@H]3[C@H](C2(C)C)OC)NC(=O)[C@H](O)[C@@]4(O[C@@H]([C@H](C)C(C4)=C)C)OC)CC1</smiles> is Theopederin D. It is also related to or classified as organic heterobicyclic compound, oxacycle.
The molecule <smiles>C[C@](CO)([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)O)O</smiles> is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol(2-).
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO</smiles> is (2S,3S,4R)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a monomethoxyflavone that is the 4'-O-methyl derivative of kaempferol. It has a role as an antihypertensive agent and a metabolite. It is a trihydroxyflavone, a monomethoxyflavone and a 7-hydroxyflavonol. It derives from a kaempferol. It is a conjugate acid of a kaempferide(1-).
The molecule <smiles>Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A nitroaniline consisting of an aniline core having two nitro substituents located at the 2- and 4-positions. It is also related to or classified as nitroaniline.
The molecule <smiles>CN(CC[C@@]1(CCC(=O)C=C1)C2=CC(=C(C=C2)OC)OC)C(=O)OC</smiles> is a member of the class of cyclohexenones that is cyclohex-2-en-1-one in which the hydrogens at position 4 have been replaced by a 3,4-dimethoxyphenyl and a 2-[(methoxycarbonyl)(methyl)amino]ethyl group. The compound has been used in enantioselective syntheses of Scleretium alkaloids. It is a carbamate ester, an enone, an aromatic ether and a member of cyclohexenones.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 18:1 and an oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It derives from an oleic acid. It is a tautomer of a 2-oleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>NS(=O)(=O)c1nc2ccccc2s1</smiles> is 1,3-benzothiazole-2-sulfonamide. It is also related to or classified as sulfonamide . It is also related to or classified as benzothiazoles.
The molecule <smiles>[Ag+].[O-]N(=O)=O</smiles> is silver(1+) nitrate. It has the role of NMR chemical shift reference compound. It has the role of astringent. It is also related to or classified as silver salt, inorganic nitrate salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a tautomer of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z,15Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from an alpha-linolenic acid and an oleic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO</smiles> is (8R,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CP(=O)([O-])[O-]</smiles> is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of methylphosphonic acid. It is a conjugate base of a methylphosphonate(1-).
The molecule <smiles>C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is CDP-choline(1+). It is a conjugate acid of CDP-choline. It is a conjugate acid of CDP-choline(1-). It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>C=CCC#N</smiles> is an aliphatic nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an allyl group. It has the role of antifeedant. It has the role of neurotoxin. It has the role of plant metabolite.  It is also related to or classified as aliphatic nitrile . It is also related to or classified as olefinic compound.
The molecule <smiles>C1C/C(=C\\C(=O)C(=O)O)/C=CC1O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-ylidene group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate.
The molecule <smiles>CC(=CCC[C@@]1([C@H]2CCC(=C)[C@H]([C@@]2(CC[C@H]1Br)C)CC3=C(C(=CC(=C3)C(=O)O)Br)O)C)C</smiles> is a monohydroxybenzoic acid that is 3-bromo-4-hydroxybenzoic acid substituted at position 5 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a carbobicyclic compound, a diterpenoid, a monohydroxybenzoic acid and an organobromine compound.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO</smiles> is 3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)([O-])[O-])O)O)O)S(=O)(=O)[O-]</smiles> is an organophosphate oxoanion that is the trianion of 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate; major species at pH 7.3. It is an organosulfonate oxoanion and an organophosphate oxoanion. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate.
The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]([C@H]([C@H](CO)O)O)O)(=O)O)(=O)O</smiles> is A nucleotide-alditol having cytosine as the nucleobase and ribitol as the alditol portion. It is a conjugate acid of CDP-ribitol(2-). It is also related to or classified as nucleotide-alditol .
The molecule <smiles>COP(=O)(OC)SCN1C2=C(C=C(C=N2)Cl)OC1=O</smiles> is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide and an organochlorine acaricide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an oxazolo[4,5-b]pyridin-2(3H)-one.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tetrapeptide composed of L-glutamic acid, L-phenylalanine and two L-glutamine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-phenylalanine and a L-glutamine.
The molecule <smiles>C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=C(C(=CC=C8)S(=O)(=O)O)C(=N7)N=C2[N-]3)C9=C4C=CC=C9S(=O)(=O)O.[Cu]</smiles> is a metallophthalocyanine consisting of a phthalocyanine-disulfonic acid bound to a central copper atom. Used in the form of an arylguanidinium salt as a histological dye. It has a role as a fluorochrome and a histological dye. It is a member of metallophthalocyanines, an arenesulfonic acid and a copper coordination entity. It is a conjugate acid of a Luxol fast blue MBS(2-).
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)[C@@H]5O[C@@H]([C@H]6O[C@@H]7O[C@@H](C)C(C[C@@H]7O[C@@H]6C5)=O)C</smiles> is Grincamycin N. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C1=CC=C(C=C1)/C=C/C=O</smiles> is the E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes. It has a role as a hypoglycemic agent, an EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor, a vasodilator agent, an antifungal agent, a flavouring agent, a plant metabolite and a sensitiser. It is a 3-phenylprop-2-enal and a member of cinnamaldehydes.
The molecule <smiles>C(CC1CS1)#N</smiles> is 2-(thiiran-2-yl)acetonitrile. It is also related to or classified as epithionitrile . It is also related to or classified as nitrile . It is also related to or classified as thiirane .
The molecule <smiles>C(#CC(=O)[O-])C(=O)O</smiles> is a dicarboxylic acid monoanion that is the conjugate base of butynedioic acid. It is a conjugate base of a butynedioic acid. It is a conjugate acid of an acetylenedicarboxylate(2-).
The molecule <smiles>CC[NH2+][C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C.[Cl-]</smiles> is the hydrochloride salt of dorzolamide. It is used in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antihypertensive agent and an antiglaucoma drug. It is a hydrochloride and an organoammonium salt. It contains a dorzolamide.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at position 11. It has a role as a rat metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
The molecule <smiles>CC1=C(C(=C(C=C1O)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)OS(=O)(=O)[O-])C4=CC=C(C=C4)OS(=O)(=O)[O-]</smiles> is dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of an oxidized Watasenia luciferin.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@H]2[C@@H](CC(O2)CCO)C)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has been hydroxylated at the carbon bearing the two methyl groups and in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been hydroxylated at position 8 while the hydroxy group at position 3 has undergone addition to the double bond to give the corresponding oxolane. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and a tertiary alcohol. It derives from a cyclosporin A metabolite M8.
The molecule <smiles>C1=C[C@@](OC1=O)(CC(=O)[O-])Cl</smiles> is a (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate obtained by deprotonation of the carboxy group of (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO</smiles> is (2R,3R,4R)-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)C=C</smiles> is a hapalindole that is hapalindole H in which the octahydronaphthalene ring junction carbons both have S configuration instead of R. It is an isocyanide, an organic heterotetracyclic compound and a hapalindole.
The molecule <smiles>CCCC(O)C([O-])=O</smiles> is the pentanoate anion substituted at the alpha-carbon by a hydroxy group.  The conjugate base of 2-hydroxypentanoic acid, it is the predominant species at physiological pH. It has the role of metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>OC(CCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCC(O)C#CC(O)C#CCC(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O</smiles> is Fulvyne A.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as acetylenic fatty acid.
The molecule <smiles>Cc1ccc(N)cc1N</smiles> is an aminotoluene that is para-toluidine with an additional amino group at position 2. It has the role of metabolite. Its functional parent is p-toluidine. It is also related to or classified as aminotoluene.
The molecule <smiles>CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a piperacillin(1-).
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC(=C(C=C5)[O-])O)O)O)O)O</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 5 of the flavonoid moiety of quercetin 3,7-bis-O-alpha-L-rhamnoside. The major species at pH 7.3. It is a conjugate base of a quercetin 3,7-di-O-alpha-L-rhamnoside.
The molecule <smiles>O=C1OC(=O)[C@]2(C1=C[C@H]([C@H](CC3=C(C2)C(=O)OC3=O)CC)CC)C</smiles> is Glaucanic acid. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=C(NC=[NH+]1)C[C@@H](C(=O)O)[NH3+]</smiles> is the L-enantiomer of histidinium(2+). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-histidinium(1+). It is an enantiomer of a D-histidinium(2+).
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O</smiles> is a member of the class of isoquinolines that is (3S)-2-L-alanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid in which the alpha-amino group of the alanyl residue has been substituted by a 1-ethoxycarbonyl-4-phenylbutan-2-yl group (the all-S isomer). A prodrug for quinaprilat (by hydrolysis of the ethyl ester to the corresponding carboxylic acid), it is used as an angiotensin-converting enzyme inhibitor (ACE inhibitor) used (generally as the hydrochloride salt) for the treatment of hypertension and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It is a member of isoquinolines, a dicarboxylic acid monoester, an ethyl ester and a tertiary carboxamide.
The molecule <smiles>CC[C@@H](O)C(O)=O</smiles> is an optically active form of 2-hydroxybutyric acid having (R)-configuration. It is a conjugate acid of (R)-2-hydroxybutyrate. It is also related to or classified as 2-hydroxybutyric acid .
The molecule <smiles>CN(C)C1CSSSC1.C(=O)(C(=O)O)O</smiles> is an oxalate salt resulting from the formal reaction of equimolar amounts of thiocyclam and oxalic acid. A nicotinic acetylcholine receptor agonist, it was used as a broad-spectrum insecticide. It is not approved for use within the European Union. It has a role as an agrochemical, a nicotinic acetylcholine receptor agonist and an insecticide. It contains a thiocyclam(1+) and an oxalate(1-).
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C/1\\[C@H](O1)C/C=C\\CCCC(=O)[O-]</smiles> is an EpETE(1-) that is the conjugate base of (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, an icosanoid anion and an EpETE(1-). It derives from an 8(R)-HPETE(1-). It is a conjugate base of a (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CC1=C([N+](=C(C(=[N+]1O)O)CC(C)C)O)O.[Fe].[Fe]</smiles> is a iron chelate in which the four oxygen atoms from pulcherriminic acid are coordinated with two iron atoms. A red extracellular pigment formed by a number of species of bacteria and some species of yeast after growth in media enriched in iron(III). It has a role as a biological pigment. It derives from a pulcherriminic acid.
The molecule <smiles>CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-hydroxy steroid that is pregnenolone with a double bond between positions 16 and 17. It is a 3beta-hydroxy steroid, a 20-oxo steroid and an enone. It derives from a pregnenolone.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O</smiles> is an aldonolactone obtained by cyclocondensation of the carboxy group and the 4-hydroxy group of D-lyxonic acid. It has a role as a plant metabolite. It derives from a D-lyxonic acid.
The molecule <smiles>[O-]c1cc(=O)oc2ccccc12</smiles> is an organic anion that is the conjugate base of 4-hydroxycoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>OC(CCCCCCCCCCCCCC(=O)CCCCC/C=C/C(O)CCCC#CC(O)C#CC(O)C(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O</smiles> is Fulvyne B.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as acetylenic fatty acid.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N=C(NC2=O)N</smiles> is a guanosine 3'-phosphate compound with a monophosphate group at the 3'-position. It has a role as an Escherichia coli metabolite. It is a guanosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a guanosine 3'-monophosphate(2-).
The molecule <smiles>CCCC(CC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 2 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.
The molecule <smiles>CC(C)C(C(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group. It has a role as a human metabolite. It is a conjugate base of a 2-hydroxy-3-methylbutyric acid.
The molecule <smiles>CC1=C(NC(=C1CCC(=O)O)C)C=C2C3=CC=CC=C3NC2=O</smiles> is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 2-(2-carboxyethyl)-3,5-dimethylpyrrol-3-yl group. It is an ATP-competitive inhibitor of the tyrosine kinase activity of fibroblast growth factor receptor 1. It has a role as a vascular endothelial growth factor receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of oxindoles, a member of pyrroles and a monocarboxylic acid. It derives from a 3-methyleneoxindole.
The molecule <smiles>CCC/C=C/COC(=O)C</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of (E)-hex-2-en-1-ol with the carboxy group of acetic acid. It has a role as a plant metabolite and a flavouring agent. It is an acetate ester and an olefinic compound. It derives from an (E)-hex-2-en-1-ol.
The molecule <smiles>C[C@H](C1=CC=CC=C1)N</smiles> is the (R)-enantiomer of 1-phenylethanamine. It is a conjugate base of a (1R)-1-phenylethanaminium. It is an enantiomer of a (1S)-1-phenylethanamine.
The molecule <smiles>CCCN(CCC)C1=NC(=NC2=CC=CC=C21)Cl</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a chloro group and a dipropylnitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, an organochlorine compound and a tertiary amino compound.
The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a retinoid that consists of all-trans-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite. It is a retinoid and an enone. It derives from an all-trans-retinoic acid.
The molecule <smiles>CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C(=C3S2)[N+](=O)[O-].[Cl-]</smiles> is an organic chloride salt having 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium as the counterion. It stains nuclei green and is sometimes used as a counterstain to red or purple primary stains. It has a role as a fluorochrome and a histological dye. It contains a 3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium.
The molecule <smiles>OC(CCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCCC#CC(O)C#CC(O)C(O)CCCC(O)/C=C/C(O)C#C)C(O)C(O)C#CC(O)=O</smiles> is Fulvyne C.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as acetylenic fatty acid.