mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1ncnc2[nH]cnc12</smiles> is the trans-isomer of O-beta-D-glucosylzeatin. It has the role of plant metabolite. It is also related to or classified as O-beta-D-glucosylzeatin.
The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)O)([O-])=O</smiles> is an hydroperoxy(hydroxy)icosatetraenoate that is the conjugate base of (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid; major species at pH 7.3. It is also related to or classified as hydroperoxy(hydroxy)icosatetraenoate.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphate in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and arachidonoyl respectively. It contains a palmityl group. It derives from an arachidonic acid. It is a conjugate acid of a 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C1=CC=C(C(=C1)[N+](=O)[O-])Cl</smiles> is a C-nitro compound that is nitrobenzene in which one of the ortho- hydrogens has been replced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes.
The molecule <smiles>Cl.CCNC(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1</smiles> is the hydrochloride salt of amperozide. It has the role of geroprotector. It has the role of anxiolytic drug. It has the role of serotonergic antagonist. It has the role of dopamine uptake inhibitor. It has the role of second generation antipsychotic. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=C(C=C5)F</smiles> is (6R,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-N-(4-fluorophenyl)-8-(hydroxymethyl)-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>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C</smiles> is A trifluorinated corticosteroid used in the form of its propionate ester for treatment of allergic rhinitis. It has the role of anti-asthmatic drug. It has the role of anti-allergic agent.  It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid .   It is also related to or classified as thioester . It is also related to or classified as 17alpha-hydroxy steroid, fluorinated steroid, corticosteroid.
The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)OO)([O-])=O</smiles> is A bis(hydroperoxy)icosatetraenoate that is the conjugate base of (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bis(hydroperoxy)icosatetraenoate.
The molecule <smiles>C1=CC(=CC=C1[N+]#N)[As](=O)(O)[O-]</smiles> is the aromatic diazonium ion that is diazotised 4-aminophenylarsonic acid. It has a role as a hapten. It derives from a phenylarsonate(1-).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1</smiles> is A lignan that is dihydrofuran-2(3H)-one (gamma-butyrolactone) substituted by a 3,4-methylenedioxybenzyl group at positions 3 and 4 (the 3R,4R-diastereoisomer). It has the role of trypanocidal drug. It is also related to or classified as lignan . It is also related to or classified as gamma-lactone . It is also related to or classified as benzodioxoles.
The molecule <smiles>C[C@@H]1COC(=O)[C@H]1[C@@H](C)O</smiles> is a gamma-lactone that is dihydrofuran-2(3H)-one substituted by a hydroxyethyl group at position 3 and a methyl group at position 4 (the 3R,4S,1'R stereoisomer). Isolated from an 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 gamma-lactone and a secondary alcohol.
The molecule <smiles>C(C(=O)C(CC[C@H]([NH3+])C(=O)[O-])(C)C)(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as amino acid, oxo carboxylic acid anion.
The molecule <smiles>O1[C@@]2(C(C3[C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)=C[C@@H](O)[C@]1(C(O)(C)C)[H])[H]</smiles> is PC-M6. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(O)C(=O)NC(CC1=CC=CC=C1)C(O)=O</smiles> is A L-phenylalanine derivative that is L-phenylalanine in which the amino group is replaced by a [(2S)-2-hydroxypropanoyl]amino group. It is a metabolite produced as a result of exercise in mice, racehorses, and humans which suppresses feeding and obesity. It has the role of anti-obesity agent. It has the role of mammalian metabolite. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of N-[(S)-lactoyl]-L-phenylalaninate. It is also related to or classified as N-acyl-L-amino acid, L-phenylalanine derivative.
The molecule <smiles>C([C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCCC)O)O)CCC(=O)[O-]</smiles> is A dihydroxyicosatetraenoate that is the conjugate base of (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as dihydroxyicosatetraenoate .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-42:3 in which teh alkyl and acyl groups specified at positions 1 and 2 are tetracosyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine O-42:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gamma-linolenic acid.
The molecule <smiles>[No]</smiles> is nobelium. It is also related to or classified as actinoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>[Cf]</smiles> is californium atom. It is also related to or classified as actinoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9R,10S)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C(=C4C(=C3)C=CC(O4)(C)C)O)CC=C(C)C)C</smiles> is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3', prenyl groups at positions 8 and 2' and a gem-dimethyl pyran ring fused across positions 4' and 5'. Isolated from Dendrolobium lanceolatum, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an extended flavonoid and a trihydroxyflavanone. It derives from a (2S)-flavanone.
The molecule <smiles>S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5.Cl</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of raloxifene and hydrogen chloride. It has the role of bone density conservation agent. It has the role of estrogen receptor modulator. It has the role of estrogen antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>ClC1C=C(Cl)C(Cl)C=C1Cl</smiles> is A chloroolefin that is cyclohexa-1,4-diene substituted by chloro groups at positions 1, 3, 4 and 6. It is also related to or classified as cyclohexadiene . It is also related to or classified as chloroolefin .
The molecule <smiles>NC(=O)NCCCC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion of L-homocitrulline arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NCCCCNCCCN)NC(=O)C2C(O2)C(=O)O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-phenylalaninamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52D acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2), with IC50 values of 280 nM, 6 nM, and 49 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.
The molecule <smiles>CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12</smiles> is conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol. It is a conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C(C(=C1Cl)O)Cl)O</smiles> is a dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 6. It is a conjugate acid of a 2,6-dichloro-4-hydroxyphenolate.
The molecule <smiles>O=C1C2=C(OC=C1C3=CC=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)OC)C)C=C3)C=C(O[C@@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)OC)C)C=C2O</smiles> is Termisoflavone B. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>[NH3+]CC(=O)NC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is conjugate base of N(1)-(5-phospho-D-ribosyl)glycinamide. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> is A glutamyl-L-amino acid having L-isoleucine as the L-amino acid component. It has the role of human metabolite. It is a conjugate acid of gamma-Glu-Ile(1-). It is also related to or classified as glutamyl-L-amino acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is oleic acid which carries a hydroxy group at position 2. It is an orally bioavailable synthetic hydroxylated fatty acid which modulates the lipid content of cancer cell membranes and induces cell cycle arrest and apoptosis in several cancer cell lines. It has a role as an antineoplastic agent, an apoptosis inducer and an antihypertensive agent. It is a 2-hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an oleic acid. It is a conjugate acid of a 2-hydroxyoleate.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 12(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a HETE anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(S)-HETE.
The molecule <smiles>C1(C[C@@H](CC=2C1=C(C=3C(=C4[C@@]5(C=CO[C@@]5(OC4=CC3C2O)[H])[H])O)O)O)=O</smiles> is (4S,8R,16R)-2,13,16,20-tetrahydroxy-7,9-dioxapentacyclo[10.8.0.0(3,10).0(4,8).0(14,19)]icosa-1(12),2,5,10,13,19-hexaen-18-one. Its functional parent is versicolorin A. It is also related to or classified as polyphenol, organic heteropentacyclic compound, cyclic acetal.
The molecule <smiles>C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)/C=C(\\C)/C(C)C)C)C)C)OC)O</smiles> is a steroid saponin that is 17alpha-pregnenolone which is substituted by hydroxy groups at positions 8, 12beta, 14beta and 17beta, in which the 14beta-hydrocy group has been acylated by formal condensation with the carboxy group of (2E)-3,4-dimethylpent-2-enoic acid, and in which the hydroxy group at position 3 has been glycosylated with 2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranos. A C-21 steroidal glycoside, it is the essential active ingredient of the traditional Chinese medicine Qingyangshen, isolated from Cynanchum otophyllum and used to treat epilepsy and rheumatic pain. It has a role as a plant metabolite and an anticonvulsant. It is an 8-hydroxy steroid, a 14beta-hydroxy steroid, a 17beta-hydroxy steroid, a steroid saponin, a trisaccharide derivative and a tertiary alpha-hydroxy ketone.
The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C(=O)[O-])C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (-)-DCA-CC; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 7. It has a role as a plant metabolite. It is a quercetin O-glucoside, a beta-D-glucoside, a monosaccharide derivative, a trihydroxyflavone and a polyphenol.
The molecule <smiles>Oc1cccc(CC([O-])=O)c1</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyphenylacetic acid; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>F[Fe-4](F)(F)(F)(F)F</smiles> is hexafluoroferrate(4-). It is also related to or classified as iron coordination entity, perfluorometallate anion.
The molecule <smiles>ClC1(Cl)CC1(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccccc1</smiles> is A carboxylic ester having 2,2-dichloro-1-phenylcyclopropanecarboxylic acid as the acid component and hydroxy(3-phenoxyphenyl)acetonitrile as the alcohol component. It has the role of agrochemical. It has the role of pyrethroid ester insecticide. Its functional parent is 2,2-dichloro-1-phenylcyclopropanecarboxylic acid. It is also related to or classified as nitrile .  It is also related to or classified as organochlorine compound . It is also related to or classified as aromatic ether, cyclopropanecarboxylate ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(=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 the pentaanion of 2-carboxyhexacosanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 2-carboxyhexacosanoyl-CoA.
The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is heptacosanoic acid substituted by a methyl group at position 26. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a heptacosanoic acid.
The molecule <smiles>COc1cc(O)cc(OC)c1OC</smiles> is A member of the class of  phenols that is phenol substituted by methoxy groups at positions 3, 4 and 5. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>F[Fe--](F)(F)(F)F</smiles> is pentafluoroferrate(2-). It is also related to or classified as iron coordination entity, perfluorometallate anion.
The molecule <smiles>O=C1C2=C(OC=C1C3=CC=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)OC)C)C=C3)C=C(O[C@@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)O)C)C=C2O</smiles> is Termisoflavone A. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CCCCCCCCCCCC\C=C/CCCCCCCCC</smiles> is A tricosene in which the double bond at position 10 has cis-configuration. It has the role of insect attractant. It has the role of animal metabolite. It has the role of human metabolite. It is also related to or classified as tricosene.
The molecule <smiles>CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(O)=O</smiles> is A carbocyclic fatty acid composed of heptanoic acid having a (1S,2S)-2-octylcyclopentyl substituent at position 7. It is also related to or classified as long-chain fatty acid . It is also related to or classified as saturated fatty acid, carbocyclic fatty acid.
The molecule <smiles>C(=O)(CC[C@@H](C(=O)[O-])[NH3+])N[C@H](C([O-])=O)[C@H](CC)C</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Ile, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@@H](C[C@H]1O)O)C/C=C\CCCC(O)=O</smiles> is A prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is the 9beta-hydroxy epimer of prostaglandin F2alpha. It has the role of human metabolite. It is a conjugate acid of prostaglandin F2beta(1-). It is also related to or classified as prostaglandins Fbeta .
The molecule <smiles>P(OCC(=O)[C@@H](O)[C@H](O)CO)(O)(O)=O</smiles> is D-Xylulose 1-phosphate. It is also related to or classified as carbohydrate phosphate, monosaccharide derivative.
The molecule <smiles>C=1(C=CC=CC1)CCC[NH3+]</smiles> is A primary ammonium ion that is the conjugate acid of 3-phenylpropylamine, obtained from the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of 3-phenylpropylamine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)CO</smiles> is the acyclic form of D-kanosamine. Its functional parent is aldehydo-D-glucose. It is also related to or classified as D-kanosamine.
The molecule <smiles>C(\CCC)=C/C=O</smiles> is A 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. It has the role of antibacterial agent. It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as 2-hexenal .
The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1</smiles> is A pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 6, 7, 8, and 4' respectively. It is also related to or classified as pentahydroxyflavone.
The molecule <smiles>C1=CC2=C(C=C1C(F)(F)F)N(N=C2/C=C/C(=O)O)CC3=C(C=C(C=C3)Cl)Cl</smiles> is a member of the class of indazoles that is 3-(indazol-3-yl}prop-2-enoic acid carrying additional 2,4-dichlorobenzyl and trifluoromethyl substituents at positions 1 and 6 respectively. An orally active antispermatogenic compound with antifertility effects that is a potential male contraceptive drug. It has a role as a Hsp90 inhibitor, a eukaryotic translation elongation factor 1alpha 1 inhibitor, a synthetic oral contraceptive and an antispermatogenic agent. It is a member of indazoles, an alpha,beta-unsaturated monocarboxylic acid, an olefinic compound, a dichlorobenzene and an organofluorine compound. It derives from a lonidamine.
The molecule <smiles>CCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group specified is valeroyl. It is an O-valeroylcarnitine and a saturated fatty acyl-L-carnitine.
The molecule <smiles>[NH3+][C@@H](CO)C([O-])=O</smiles> is A serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-serine. It is also related to or classified as serine zwitterion . It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a disaccharide consisting of a beta-D-galactopyranose residue joined to a D-xylopyranose residue by a (1->4) glycosidic bond. Used to diagnose hypolactasia (lactose intolerance as a result of lactase deficiency) via presence of D-xylose after cleavage by lactase. It has a role as a diagnostic agent. It derives from a beta-D-galactose and a D-xylopyranose.
The molecule <smiles>OI(O)(O)(O)(O)=O</smiles> is orthoperiodic acid. It is a conjugate acid of orthoperiodate(1-). It is also related to or classified as iodine oxoacid.
The molecule <smiles>O=C1C(OC)=CC(=O)C2=C1C=C3C[C@@H]4[C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@H]([C@@H](OC(=O)C(C(=O)O)C)CC8)C)CC7)C)CC6)C)CC5)C)C(=O)C(=C([C@@]4(C(C3=C2O)=O)O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@@H](O)CC%10)C)CC9)C)O)C(=O)C</smiles> is Cervimycin B.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>C1C[NH2+]C[C@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3</smiles> is an organic cation obtained by protonation of the secondary amino function of (S)-SKF 38393. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-SKF 38393. It is an enantiomer of a (R)-SKF 38393(1+).
The molecule <smiles>OC=1C2=C(C(=CC=C2)O)C(=C(C1)O)O</smiles> is A naphthalenetetrol that is naphthalene which is substituted by hydroxy groups at postions 1, 2, 4, and 8. Also known as naphthalene-1,3,4,5-tetrol.  It is also related to or classified as naphthohydroquinone . It is also related to or classified as naphthalenetetrol.