mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CCCCS(C)=O)CCCC#N</smiles> is A member of the class of aliphatic nitriles that is nonanenitrile in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has the role of plant metabolite. It is also related to or classified as sulfoxide . It is also related to or classified as aliphatic nitrile .
The molecule <smiles>C(CCCCS(C)=O)CCCN</smiles> is A primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has the role of plant metabolite. It is also related to or classified as sulfoxide . It is also related to or classified as primary amino compound.
The molecule <smiles>C(CCCCCCCCCC)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A N-acylsphinganine-1-phosphocholine in which the acyl group specified is (15Z)-tetracosenoyl. Its functional parent is (15Z)-tetracosenoic acid. It is also related to or classified as N-acylsphinganine-1-phosphocholine . It is also related to or classified as sphingomyelin 42:1 .
The molecule <smiles>C(CCCCSC)CCCN</smiles> is A primary amino compound that is octylamine in which one of the methyl hydrogens at position 8 has been replaced by a methylthio group. It has the role of plant metabolite. It is also related to or classified as aliphatic sulfide, primary amino compound.
The molecule <smiles>C1=CC2=C(C(=C1)O)C(=CN2)C(=O)[H]</smiles> is A heteroarenecarbaldehyde that is 4-hydroxyindole in which the hydrogen at position 3 has been replaced by a formyl group. It has the role of plant metabolite. It is also related to or classified as heteroarenecarbaldehyde, hydroxyindoles.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(CC(=O)O)=O)C=2C=CC3=C(C2)C(=CN3)C(=O)O</smiles> is an indolyl carbohydrate that is indole-3-carboxylic acid in which the hydrogen at position 5 is replaced by a 6-O-malonyl-beta-D-glucosyloxy group. It has the role of plant metabolite. Its functional parent is indole-3-carboxylic acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as indolyl carbohydrate, dicarboxylic acid, indolyl carboxylic acid.
The molecule <smiles>C(CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)CCCCCCCCC</smiles> is an O-acylcarnitine in which the acyl group is specified as 2-octadecenoyl. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>C(=O)(O)C[C@@H]1[C@H](C(CC1)=O)CCCCCOS(O)(=O)=O</smiles> is A dihydrojasmonic acid that is 9,10-dihydrojasmonic acid in which one of the methyl hydrogens at position 12 has been replaced by a sulfooxy group. It has the role of plant metabolite. It is also related to or classified as dihydrojasmonic acid, alkyl sulfate.
The molecule <smiles>CON1C=C(CN)C2=CC=CC=C21</smiles> is an aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 1 has been replaced by a methoxy group. It has the role of plant metabolite. It is also related to or classified as aminoalkylindole.
The molecule <smiles>C1(O)=C(C=C(C(=C1)NC=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C.Cl</smiles> is A hydrochloride obtained by combining ZM 323881 with one molar equivalent of hydrochloric acid. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of vascular endothelial growth factor receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>C=1C=CC(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)=C(C1C(O)=O)O</smiles> is A monohydroxybenzoic acid that is 2-hydroxybenzoic acid in which the hydrogen at position 3 is replaced by a beta-D-xylosyloxy group. It has the role of plant metabolite. Its functional parent is 2,3-dihydroxybenzoic acid.  It is also related to or classified as beta-D-xyloside . It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C=C/[C@@]12[C@](C[C@@H](O)CC1(C)C)(C)O2)\C)/C)/C)([C@@]3(C[C@H](CC3(C)C)O)C)=O</smiles> is A epoxycarotenol that is capsanthin in which the 5,6-double bond has been epoxidised. It has the role of plant metabolite. Its functional parent is capsanthin. It is also related to or classified as epoxycarotenol, carotenone.
The molecule <smiles>C=1C=[NH+]C=CC1CCSC=2C=CC(=CC2)OC</smiles> is A pyridinium ion obtained by protonation of the pyridine nitrogen of GS4012 free base. It is a conjugate acid of GS4012 free base. It is also related to or classified as pyridinium ion.
The molecule <smiles>CS(CCCCCCCCC(O)=O)=O</smiles> is A monocarboxylic acid that is nonanoic acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has the role of plant metabolite. Its functional parent is nonanoic acid. It is also related to or classified as sulfoxide . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C1(O)=C(C=C(C(=C1)NC=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C</smiles> is A member of the class of quinazolines carrying 2-fluoro-4-methyl-5-hydroxyanilino and benzyloxy substituents at positions 4 and 7 respectively. It has the role of vascular endothelial growth factor receptor antagonist.        It is also related to or classified as monofluorobenzenes . It is also related to or classified as halophenol . It is also related to or classified as fluorophenol, organic cation, aromatic ether, quinazolines, substituted aniline, secondary amino compound, benzyl ether.
The molecule <smiles>C(=O)(O)C[C@@H]1[C@H](C(CC1)=O)CCCC(OS(O)(=O)=O)C</smiles> is A dihydrojasmonic acid that is 9,10-dihydrojasmonic acid in which one of the methylene hydrogens at position 11 has been replaced by a sulfooxy group. It has the role of plant metabolite. It is also related to or classified as dihydrojasmonic acid, alkyl sulfate.
The molecule <smiles>C=1C(=C(C(=CC1C(C(CO)O)O)OC)OC(CO)C(O)C=2C=C(C(=CC2)O)OC)OC</smiles> is A guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a 4-(1,2,3-trihydroxypropan-1-yl)-2,6-dimethoxyphenyl group. It has the role of plant metabolite. Its functional parent is guaiacylglycerol. It is also related to or classified as primary alcohol . It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as dimethoxybenzene, guaiacyl lignin.
The molecule <smiles>N1=C2C(C=CC=C2)=C(C=C1)C3=CNN=C3C=4N=CC=CC4</smiles> is A member of the class of pyrazoles carrying pyridin-2-yl and quinolin-4-yl substituents at positions 3 and 4 respectively. It has the role of TGFbeta receptor antagonist. It is also related to or classified as pyrazoles, pyridines, quinolines.
The molecule <smiles>C=1C=NC=CC1CCSC=2C=CC(=CC2)OC</smiles> is A member of the class of pyridines that is 2-(pyridin-4-yl)ethane-1-thiol in which the thiol hydrogen is replaced by a 4-methoxyphenyl group. It has the role of VEGF activator. It is also related to or classified as monomethoxybenzene, pyridines, aryl sulfide.
The molecule <smiles>C1OC(C2COC(C12)C3=CC(=C(C(=C3)OC)O)OC)C4=CC=C(C(=C4)OC)OC(C(C=5C=C(C(=CC5)O)OC)O)CO</smiles> is A guaiacyl lignin that is medioresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has the role of plant metabolite. Its functional parent is guaiacylglycerol. It is also related to or classified as primary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as polyphenol, furofuran, dimethoxybenzene, guaiacyl lignin.
The molecule <smiles>N(C(=O)O[C@@H](C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C</smiles> is A 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid that is the (S)-enantiomer of KI16425. It is also related to or classified as 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid .
The molecule <smiles>C=1C=NC=CC1CCSC=2C=CC(=CC2)OC.Cl</smiles> is A hydrochloride obtained by combining the free base of GS4012 with one molar equivalent of hydrochloric acid. It has the role of VEGF activator. It is also related to or classified as hydrochloride, pyridinium salt.
The molecule <smiles>C=1C=2C=C(C(=CC2OC(C1)=O)OC(CO)C(O)C=3C=C(C(=CC3)O)OC)OC</smiles> is A guaiacyl lignin that is scopoletin in which the phenolic hydrogen is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has the role of plant metabolite. Its functional parent is scopoletin. Its functional parent is guaiacylglycerol. It is also related to or classified as primary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as coumarins, guaiacyl lignin.
The molecule <smiles>C1(O)=C(C=C(C(=C1)[NH2+]C=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C</smiles> is an organic cation obtained by protonation of the secondary amino function of ZM 323881. It is a conjugate acid of ZM 323881. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C=1C(=C(C=CC1/C=C/C(O)=O)OC(CO)C(OS(O)(=O)=O)C=2C=C(C(=CC2)O)OC)OC</smiles> is A guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has the role of plant metabolite. Its functional parent is trans-ferulic acid. Its functional parent is guaiacylglycerol. It is also related to or classified as guaiacols . It is also related to or classified as primary alcohol . It is also related to or classified as alkyl sulfate, methoxycinnamic acid, guaiacyl lignin.
The molecule <smiles>N(C(=O)O[C@H](C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C</smiles> is A 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid that is the (R)-enantiomer of KI16425. It is also related to or classified as 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid .
The molecule <smiles>N(C(=O)OC(C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C</smiles> is A member of the class of isoxazoles that is the carbamate ester obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)ethyl hydrogen carbonate with the amino group of 3-({[4-(4-amino-3-methyl-1,2-oxazol-5-yl)phenyl]methyl}sulfanyl)propanoic acid. It is also related to or classified as organic sulfide .   It is also related to or classified as isoxazoles . It is also related to or classified as carbamate ester, monocarboxylic acid, monochlorobenzenes.
The molecule <smiles>NC=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CO)CC3</smiles> is A purine 2',3'-dideoxyribonucleoside in which the nucleobase component is specified as adenine. It has the role of EC 3.5.4.4 (adenosine deaminase) inhibitor. It has the role of EC 4.6.1.1 (adenylate cyclase) inhibitor. It is also related to or classified as adenosines, purine 2',3'-dideoxyribonucleoside.
The molecule <smiles>COc1cccc(OC)c1O</smiles> is A member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>C=1C=2C=C3C(=CC2OC(C1)=O)OC(C(O3)C4=CC(=C(C(=C4)OC)O)OC)CO</smiles> is A pyranobenzodioxin obtained by formal cyclocodensation between syringylglycerol and esculetin. It is found in Arabidopsis thaliana. It has the role of plant metabolite. Its functional parent is esculetin. Its functional parent is 2,6-dimethoxyphenol.  It is also related to or classified as primary alcohol .  It is also related to or classified as lignan . It is also related to or classified as phenols . It is also related to or classified as pyranobenzodioxin, coumarins, dimethoxybenzene.
The molecule <smiles>C[C@@]1(O)C[C@H](O)[C@]23CCCN4CCC[C@]24C(=O)C[C@@H]3[C@H]1O</smiles> is Serratanidine. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C=1C=2C=C3C(=CC2OC(C1)=O)OC(C(O3)C4=CC(=C(C=C4)O)OC)CO</smiles> is A guaiacyl lignin obtained by formal cyclocodensation between guaiacylglycerol and esculetin. It is found in Arabidopsis thaliana. It has the role of plant metabolite. Its functional parent is esculetin. Its functional parent is guaiacylglycerol. It is also related to or classified as guaiacols .  It is also related to or classified as primary alcohol . It is also related to or classified as pyranobenzodioxin, coumarins, guaiacyl lignin.
The molecule <smiles>C(\[C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC=1C2=CC=CC=C2NC1)NC(=O)CN3CCOCC3)=O)=O)=C/S(C)(=O)=O</smiles> is A dipeptide that is L-tryptophyl-L-leucinamide in which the N-terminal amino group has been converted to the corresponding (morpholin-4-yl)acetamide and in which one of the hydrogens attached to the nitrogen of the C-terminal amide has been replaced by a (1E)-5-methyl-1-(methylsulfonyl)hex-1-en-3-yl group. It is a selective proteasome inhibitor. It has the role of antimalarial. It has the role of proteasome inhibitor. Its functional parent is Trp-Leu.  It is also related to or classified as sulfone .  It is also related to or classified as dipeptide . It is also related to or classified as indoles, morpholines.
The molecule <smiles>C[C@]1(O)C[C@H]2CC(=O)[C@]34CCCN3CCC[C@]24[C@@H](O)C1</smiles> is Serratine. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)CO)C3=CC(=C(C=C3)OS(O)(=O)=O)OC</smiles> is A guaiacyl lignin that is glycosmisic acid in which the phenolic hydrogen is replaced by a sulfo group. It has the role of plant metabolite. Its functional parent is glycosmisic acid. It is also related to or classified as primary alcohol . It is also related to or classified as monomethoxybenzene, aryl sulfate, 1-benzofurans, guaiacyl lignin, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C=1C(=C(C=CC1/C=C/C(O)=O)OC(COS(O)(=O)=O)C(O)C=2C=C(C(=CC2)O)OC)OC</smiles> is (2E)-3-(4-{[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid. It has the role of plant metabolite. Its functional parent is trans-ferulic acid. Its functional parent is guaiacylglycerol.   It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as monomethoxybenzene, alkyl sulfate, methoxycinnamic acid, guaiacyl lignin.
The molecule <smiles>O(P(=O)(OCC[N+](C)(C)C)[O-])C[C@H](O)COC(CCCCCCCC(O)=O)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has the role of plant metabolite. Its functional parent is nonanedioic acid. It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C(C=CC(C(O)CCCCC)O)(O)CCCCCCCC(O)=O</smiles> is A TriHOME that is octadec-10-enoic acid in which the three hydroxy substituents are located at positions 9, 12 and 13. It has the role of plant metabolite.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as TriHOME.
The molecule <smiles>C(CCCCCCCC(/C=C/C(C(C/C=C\CC)O)O)O)(O)=O</smiles> is A octadecanoid that is (10E,15Z)-octadecadienoic acid carrying three hydroxy substituents at positions 9, 12 and 13. It has the role of antioxidant. It has the role of antifungal agent. It has the role of plant metabolite.    It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, octadecanoid, oxylipin.
The molecule <smiles>C(=C(/CCC=C(C)C)\C)\CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)O)\C)\C)\C)/C)/C</smiles> is A carotenoid ether that is spheroidene substituted at position 2 by a hydroxy group. Its functional parent is spheroidene. It is also related to or classified as carotenol, carotenoid ether.
The molecule <smiles>N1=CN=C(C=C1C2=CC=CC=C2)I</smiles> is A member of the class of pyrimidines carrying iodo and phenyl substituents at positions 4 and 6 respectively. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of macrophage migration inhibitory factor inhibitor. It is also related to or classified as organoiodine compound . It is also related to or classified as pyrimidines, biaryl.
The molecule <smiles>O=C(O)C(N)CCCCCCCS(C)=O</smiles> is A sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of pentahomomethionine. It has the role of plant metabolite. Its functional parent is pentahomomethionine. It is also related to or classified as sulfoxide . It is also related to or classified as sulfur-containing amino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>Fc1ccc(cc1)-n1cc(C2CCN(CC2)CCN2CCNC2=O)c2cc(Cl)ccc12</smiles> is A phenylindole that is 1H-indole which is substituted on the nitrogen by a p-chlorophenyl group, at position 5 by chlorine, and at position 3 by a piperidin-4-yl group, which is itself substituted on the nitrogen by a 2-(2-oxoimidazolidin-1-yl)ethyl group. It has the role of alpha-adrenergic antagonist. It has the role of H1-receptor antagonist. It has the role of serotonergic antagonist. It has the role of second generation antipsychotic. It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as phenylindole . It is also related to or classified as heteroarylpiperidine, imidazolidinone.
The molecule <smiles>C(=O)(C1=C(C=C(C=C1)NC(=O)COS(C2=CC=C(C=C2)C)(=O)=O)O)O</smiles> is an amidobenzoic acid obtained by formal condensation of the carboxy group of [(4-methylbenzene-1-sulfonyl)oxy]acetic acid with the amino group of 4-amino-2-hydroxybenzoic acid. It has the role of STAT3 inhibitor.   It is also related to or classified as tosylate ester . It is also related to or classified as monohydroxybenzoic acid, amidobenzoic acid.
The molecule <smiles>C=1C(=C(C=CC1/C=C/C(O)=O)OC(CO)C(O)C=2C=C(C(=CC2)OS(O)(=O)=O)OC)OC</smiles> is A guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has the role of plant metabolite. Its functional parent is trans-ferulic acid. Its functional parent is guaiacylglycerol. It is also related to or classified as primary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as monomethoxybenzene, aryl sulfate, methoxycinnamic acid, guaiacyl lignin.
The molecule <smiles>C(=C(/C=C/C(C(OC)(C)C)O)\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(OC)(C)C)=O)/C)/C)/C)\C)\C</smiles> is A carotenoid ether that is spirilloxanthin substituted at positions 2  and 2' by oxo and hydroxy groups respectively. Its functional parent is spirilloxanthin. It is also related to or classified as carotenol, carotenone, carotenoid ether.
The molecule <smiles>N12C3=C(N=CC1=NOC2=O)C=CC=C3</smiles> is A member of the class of oxadiazoloquinoxalines that is 1H-[1,2,4]oxadiazolo[4,3-a]quinoxaline substituted at position 1 by an oxo group. It has the role of EC 4.6.1.2 (guanylate cyclase) inhibitor. It is also related to or classified as oxadiazoloquinoxaline.
The molecule <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)COS(O)(=O)=O)C3=CC(=C(C=C3)O)OC</smiles> is A guaiacyl lignin that is glycosmisic acid in which the alcoholic hydrogen is replaced by a sulfo group. It has the role of plant metabolite. Its functional parent is glycosmisic acid. It is also related to or classified as guaiacols . It is also related to or classified as alkyl sulfate, 1-benzofurans, guaiacyl lignin, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O=C(O)C(N)CCCCCCCCS(C)=O</smiles> is A sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of hexahomomethionine. It has the role of plant metabolite. Its functional parent is hexahomomethionine. It is also related to or classified as sulfoxide . It is also related to or classified as sulfur-containing amino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>C(=C(/C=C/C(C(OC)(C)C)(O)O)\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(OC)(C)C)=O)/C)/C)/C)\C)\C</smiles> is A carotenoid ether that is spirilloxanthin carrying an oxo group at position 2 as well as two hydroxy group, both at position 2'. Its functional parent is spirilloxanthin.    It is also related to or classified as ketone hydrate . It is also related to or classified as carotenol, carotenone, carotenoid ether.
The molecule <smiles>Cl.[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of sertraline and hydrogen chloride. A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has the role of antidepressant. It has the role of serotonin uptake inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>C(C(=O)[O-])(=O)[O-].[NH4+].[NH4+]</smiles> is an ammonium salt consisting of ammonium and oxalate ions in a 2:1 ratio. It is also related to or classified as ammonium salt, oxalate salt.
The molecule <smiles>[N+](C)(C)(C)CC(=O)[O-].O</smiles> is A hydrate that is the monohydrate form of glycine betaine. It has the role of fundamental metabolite. It is also related to or classified as hydrate.
The molecule <smiles>C(=C(\C=C\CC(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(OC)(C)C)(O)O)\C)\C)\C)/C)/C</smiles> is A carotenoid ether that is spirilloxanthin carrying two hydroxy groups, both at position 2. Its functional parent is spirilloxanthin.   It is also related to or classified as ketone hydrate . It is also related to or classified as carotenol, carotenoid ether.
The molecule <smiles>C(=C(\C=C\CC(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(OC)(C)C)O)\C)\C)\C)/C)/C</smiles> is A carotenoid ether that is spirilloxanthin substituted at position 2 by a hydroxy group. Its functional parent is spirilloxanthin. It is also related to or classified as carotenol, carotenoid ether.
The molecule <smiles>C12=CC=C(C=C1N=CC=C2N3CCN(CC3)CCCN4CCN(CC4)C=5C=CN=C6C5C=CC(=C6)Cl)Cl</smiles> is an aminoquinoline that is 1,3-di(piperazin-1-yl)propane in which the nitrogen at position 4 of each of the piperazine moieties is replaced by a 7-chloroquinolin-4-yl group. It has the role of antimalarial. It is also related to or classified as organochlorine compound . It is also related to or classified as aminoquinoline . It is also related to or classified as N-arylpiperazine.
The molecule <smiles>N1C(=NC2=C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)[O-])SC=5C=CC(=CC5)Cl)C1=O)N.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of 8-(4-chlorophenylthio)-cGMP. It has the role of protein kinase agonist. It is also related to or classified as organic sodium salt.
The molecule <smiles>C(=C(/CCC=C(C)C)\C)\CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)(O)O)\C)\C)\C)/C)/C</smiles> is A carotenoid ether that is spheroidene carrying two hydroxy groups, both at position 2. Its functional parent is spheroidene.   It is also related to or classified as ketone hydrate . It is also related to or classified as carotenol, carotenoid ether.
The molecule <smiles>Cl[Cu]Cl.O.O.O.O.O</smiles> is A hydrate that is the pentahydrate form of copper(II) chloride. It has the role of EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is also related to or classified as hydrate, halide mineral.