mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CCC)C[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> is A 14,15-EET(1-) that is the conjugate base of (14S,15R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 14,15-EET(1-) .
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is a doubly-charged alpha-amino-acid anion arising from deprotonation of the carboxy and phosphate groups of N-adenylyl-L-phenylalanine; major species at pH 7.3. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a N-adenylyl-L-phenylalanine.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](C[N+](C)(C)C)O)O</smiles> is an acyl-CoA oxoanion obtained from (R)-carnitinyl-CoA betaine in which three protons have been removed from the phosphate groups. It is a conjugate base of a (R)-carnitinyl-CoA betaine.
The molecule <smiles>[Ca++].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O</smiles> is calcium sulfate dihydrate. It is also related to or classified as calcium salt, hydrate.
The molecule <smiles>C1(=C(C(CCC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C</smiles> is A beta-carotene carrying one additional hydroxy substituent at position 4. Its functional parent is beta-carotene. It is also related to or classified as cyclic carotene.
The molecule <smiles>C(CCC)C/C=C\C[C@@H]1[C@H](C/C=C\C/C=C\CCCC([O-])=O)O1</smiles> is an 11,12-EET(1-) that is the conjugate base of (11S,12R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 11,12-EET(1-) .
The molecule <smiles>O=C1NC=CC=C1C(O)=O</smiles> is 2-Hydroxynicotinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>OCc1c[nH]cn1</smiles> is A member of the class of imidazoles that is 1H-imidazole substituted by a hydroxymethyl group at position 4. It is also related to or classified as primary alcohol . It is also related to or classified as imidazoles.
The molecule <smiles>[O-]C(=O)c1c[nH]c(=O)[nH]c1=O</smiles> is the conjugate base of uracil-5-carboxylic acid; major species at pH 7.3. It is also related to or classified as pyrimidinecarboxylate anion.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man-(1->2)-alpha-D-Man group. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino heptasaccharide.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)N</smiles> is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-amino-9H-purin-9-yl)ethoxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(t-butoxycarbonyloxymethyl) ester (dipivoxil ester) prodrug is used to treat chronic hepatitis B viral infection. It has a role as a HIV-1 reverse transcriptase inhibitor, a drug metabolite, an antiviral drug, a nephrotoxic agent and a DNA synthesis inhibitor. It is a member of 6-aminopurines, an ether and a member of phosphonic acids. It derives from an adenine. It is a conjugate acid of an adefovir(1-).
The molecule <smiles>O=C1NC=C(N=C1)C(=O)N</smiles> is 5-Hydroxypyrazinamide. It is also related to or classified as carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-16-[[4-(dimethylamino)-1-oxobutyl]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-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(/C=C/C=C(/C(=O)O)\\O)C(=O)O</smiles> is a dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4E-geoisomer). It has a role as a mouse metabolite. It is an enol and a polyunsaturated dicarboxylic acid. It is a conjugate acid of a 2-hydroxyhepta-2,4-dienedioate. It is a tautomer of a 2-oxohept-4-ene-1,7-dioic acid.
The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O</smiles> is A flavonoid oxoanion that is a trianionic form of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=[NH+]C(=C4CCCN4C3)O</smiles> is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (1-hydroxy-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-3-yl)methyl group at position 3. It is a member of indoles, a pyrrolopyrazine, an organic cation and an organic hydroxy compound.
The molecule <smiles>[C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCCCCCCCCCC)=O</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and hexadecanoyl respectively. Its functional parent is hexadecanoic acid. It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(CCC(C2C)(O)O)(C)C)\C)\C)/C)/C</smiles> is A member of the class of carotenone that is echinenone carrying two additional hydroxy substituents at position 4'. Its functional parent is echinenone.  It is also related to or classified as enone . It is also related to or classified as carotenone.
The molecule <smiles>C12=CC=CC3=C1C([C@@]4([C@](C2(C)C)([H])C[C@H]([C@]([C@@H]4[N+]#[C-])(C)C=C)Cl)[H])=C(N3)C(C)(C)C=C</smiles> is ambiguine A.  It is also related to or classified as isocyanide . It is also related to or classified as ambiguine, organic heterotetracyclic compound.
The molecule <smiles>O=C1[C@H]2[C@@](OCC1)(C=C[C@@H]3[C@@H]2CC[C@@H]([C@H]3O)C)C</smiles> is Zosteropenilline A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC)O)NC(=O)CC(C)(C)O</smiles> is an amino monosaccharide consisting of D-glucose having a 3-hydroxy-3-methylbutanamido group at the 4-position, a 2-O-methyl group and lacking the 6-hydroxy group.
The molecule <smiles>O[C@@H](CCCCCCCC)/C=C/C=C\C=C\[C@H](O)CCCC(O)=O</smiles> is LTB3. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C</smiles> is pyrethrin II. Its functional parent is pyrethrin I. It is also related to or classified as pyrethrins .
The molecule <smiles>[Na+].[Na+].[Na+].F[Al-3](F)(F)(F)(F)F</smiles> is trisodium hexafluoroaluminate. It is also related to or classified as inorganic sodium salt, perfluorometallate salt.
The molecule <smiles>[NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is dizwitterionic form of L-cystathionine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O</smiles> is an organophosphate oxoanion resulting from the removal of a total of three protons from the phosphate and carboxy groups of 1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=C(C=C1\C(\[H])=C(/[H])\C(=O)O[C@@]2(CC(C[C@]([H])(C2([H])O)OC(/C(=C(\[H])/C=3C=CC(=C(C3)O)O)/[H])=O)(C(=O)O)OC(/C(=C(\[H])/C=4C=CC(=C(C4)O)O)/[H])=O)[H])O)O</smiles> is 1,3,5-Tricaffeoylquinic acid is a tricaffeoylquinic acid derivative isolated from H. populifolium with anti-HIV effect. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC(=O)CCCc1c[nH]c2ccccc12</smiles> is A indol-3-yl carboxylic acid that is butanoic acid carrying a 1H-indol-3-yl substituent at position 1. It has the role of auxin. It has the role of plant hormone. It has the role of plant metabolite. Its functional parent is butyric acid. It is a conjugate acid of indole-3-butyrate. It is also related to or classified as indol-3-yl carboxylic acid.
The molecule <smiles>[H]C([H])(C=O)[C@@]([H])(N(C)C)[C@@]([H])(O)[C@@]([H])(C)O</smiles> is A trideoxyhexose deoxygenated at positions 2, 3 and 6; and carrying a 3-dimethylamino substituent. It is also related to or classified as amino monosaccharide, trideoxyhexose derivative.
The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)n1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 2'-deoxycytidine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of dCTP(4-). It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion.
The molecule <smiles>Cc1ccc(OS(O)(=O)=O)cc1</smiles> is an aryl sulfate that is p-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It has the role of uremic toxin. It has the role of human metabolite. It has the role of gut flora metabolite. Its functional parent is p-cresol. It is a conjugate acid of p-cresol sulfate(1-). It is also related to or classified as aryl sulfate.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine.
The molecule <smiles>CCCC1=C(C(=C(O1)CCC(=O)[O-])C(=O)O)C</smiles> is a dicarboxylic acid monoanion that is the conjugate base of 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2NC=NC2)CC(C)C</smiles> is Cis-cyclo-(His,Leu). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(=O)c1ccc[nH]1</smiles> is A pyrrolecarboxylic acid that is 1H-pyrrole carrying a carboxy substituent at position 2. It has the role of plant metabolite. It is a conjugate acid of pyrrole-2-carboxylate. It is also related to or classified as pyrrolecarboxylic acid.
The molecule <smiles>O=[N+]([O-])C1=C(OC)C([N+](=O)[O-])=CC(=C1)C(C=2C3=C(C=CC=C3)NC2)C=4C5=C(C=CC=C5)NC4</smiles> is Turbomycin F. It is also related to or classified as aromatic ether, C-nitro compound.
The molecule <smiles>COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc23)cc1O</smiles> is (S)-norreticuline. It has the role of EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It is also related to or classified as norreticuline .
The molecule <smiles>Cc1ccccn1</smiles> is A methylpyridine carrying a methyl substituent at position 2. It is also related to or classified as methylpyridine.
The molecule <smiles>CC(=N)C(O)=O</smiles> is A dehydroamino acid that is alanine in which the amino group has been oxidised to the corresponding imine. It is a conjugate acid of 2-iminopropanoate.   It is also related to or classified as ketimine . It is also related to or classified as dehydroamino acid, monocarboxylic acid.
The molecule <smiles>C1=CC=C(C=C1)C2=C(SC(=C2NC(=O)C3=CC=C(C=C3)F)C#N)SCC#N</smiles> is N-[2-cyano-5-(cyanomethylthio)-4-phenyl-3-thiophenyl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=CC(=C2C(=C1)OC3=C(N2)C4=C(C(=C3)[O-])NC(=CC4=O)C(=O)O)C(=O)CC(C(=O)[O-])[NH3+]</smiles> is conjugate base of 5,12-dihydroxanthommatin having anionic carboxy groups and a protonated primary amino group. It is a conjugate base of a 5,12-dihydroxanthommatin.
The molecule <smiles>C=1(C=CC(OS([O-])(=O)=O)=CC1)C</smiles> is A phenyl sulfate oxoanion that is the conjugate base of p-cresol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has the role of uremic toxin. It has the role of human metabolite. It has the role of gut flora metabolite. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>CC[NH3+].C(=O)[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of formic acid and ethylamine. It contains a formate and an ethylaminium.
The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a flavanone glycoside that consists of fustin attached to a beta-D-galactosyl moiety at position 3 via a glycosidic linkage. It is a beta-D-galactoside, a monosaccharide derivative, a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a flavanone glycoside and a member of 4'-hydroxyflavanones. It derives from a fustin.
The molecule <smiles>COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS(O)(=O)=O)c12</smiles> is an  indolylmethylglucosinolic acid that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring. Its functional parent is glucobrassicin. It is a conjugate acid of 4-methoxyglucobrassicin(1-). It is also related to or classified as indolyl carbohydrate, indolylmethylglucosinolic acid.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](C)N)O</smiles> is a tetrapeptide composed of L-alanine, L-threonine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-threonine and a L-proline.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O</smiles> is an oligosaccharide sulfate that is 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc in which the hydroxy group at position 4 of the 2-acetamido-beta-D-galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. It is a member of acetamides, an amino disaccharide, an enol, a monocarboxylic acid and an oligosaccharide sulfate. It derives from a Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S.
The molecule <smiles>C1=C(C(=CC2=C1C([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O</smiles> is major species at pH 7.3. It is a conjugate acid of norreticuline. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>CCO[C@H]1[C@]23CCC[C@@]([C@@H]2CCC4=CC(=C(C=C34)O)C(C)C)(CO1)C</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid.
The molecule <smiles>N=1C=C(C=CC1)C=O</smiles> is A pyridinecarbaldehyde that is pyridine substituted by a formyl group at position 3. It is also related to or classified as pyridinecarbaldehyde.
The molecule <smiles>CSC1=CC=C(C=C1)C2=CC3=C(S2)C(=NC=N3)SCC(=O)O</smiles> is a thienopyrimidine that is thieno[3,2-d]pyrimidine which is substituted by a (carboxymethyl)sulfanediyl group at position 4 and by a 4-(methylsulfanyl)phenyl group at position 6. It is a STK17B kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a thienopyrimidine, an aryl sulfide, a monocarboxylic acid and a sulfur-containing carboxylic acid.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O</smiles> is vitamin K epoxide. It has the role of mouse metabolite.  It is also related to or classified as epoxide . It is also related to or classified as phytylnaphthoquinone.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A trehalose in which one of the glucose residues has alpha-configuration at the anomeric carbon, while the other has alpha-configuration. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as beta-D-glucoside . It is also related to or classified as trehalose .
The molecule <smiles>CC(CCl)Cl</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-1,2-dichloropropane. It is used as a fumigant to control nematodes in soil and insects in stored grain. It has a role as a fumigant insecticide, an agrochemical, a carcinogenic agent and a polar aprotic solvent. It contains a (R)-1,2-dichloropropane and a (S)-1,2-dichloropropane.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol where both acyl groups are specified as octadecanoyl. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 36:0. It derives from an octadecanoic acid.
The molecule <smiles>OC(=O)C1=CN=C(O)N=C1O</smiles> is A hydroxypyrimidine that is pyrimidine-2,4-diol carrying a carboxy group at position 5. It is also related to or classified as pyrimidinemonocarboxylic acid, hydroxypyrimidine.
The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4([C@H]3[C@@]([C@H]2C1)([C@H](O)C=C4)C)C)=O</smiles> is Asperolide E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of protochlorophyllide, arising from deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>OS([O-])=O</smiles> is hydrogensulfite. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of sulfite. It is also related to or classified as sulfur oxoanion.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC=2C=CC=CC2)O)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having an 6-O-(3-phenylpropanoyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has the role of epitope. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CS([O-])(=O)=O.[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)[NH+]2C)OC(c1ccccc1)c1ccccc1</smiles> is the methanesulfonate salt of benzatropine. An acetylcholine receptor antagonist, it is used in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has the role of anticoronaviral agent. It has the role of antiparkinson drug. It has the role of parasympatholytic. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12</smiles> is conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one. It is a conjugate acid of (+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46</smiles> is a monoterpenoid indole alkaloid with formula C21H22N2O2, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite and an antineoplastic agent. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a delta-lactam, a tertiary amino compound, an olefinic compound and a primary alcohol.
The molecule <smiles>C[N+](C)(C)CCC([O-])=O</smiles> is A beta-alanine derivative arising from quaternisation of the nitrogen of beta-alanine with three methyl groups and removal of the proton attached to the carboxy group. It is an osmoprotective compound accumulated by most members of the highly stress-tolerant Plumbaginaceae family. It has the role of plant metabolite. It is also related to or classified as beta-alanine derivative, amino-acid betaine.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](CCC2)C)C)C(=CCO)C</smiles> is Carneic acid J. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C1(C(NC(C1=O)=O)CC=2C=CC(=CC2)O)(C)C</smiles> is A member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biologically active redox cofactor used by Mycobacterium smegmatis carveol dehydrogenase in the oxidation of carveol. It has the role of cofactor. It has the role of bacterial metabolite. It is also related to or classified as phenols . It is also related to or classified as pyrrolidin-2-ones .
The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CN(C)CCO</smiles> is A  tertiary amine that is ethanolamine having two N-methyl substituents. It has the role of radical scavenger. It has the role of curing agent.  It is also related to or classified as tertiary amine . It is also related to or classified as ethanolamines.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC=O</smiles> is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a formyl group. It is a conjugate acid of a N-formyl-L-phenylalaninate.
The molecule <smiles>COc1ccc(CC2NCCc3cc(OC)c(O)cc23)cc1O</smiles> is norreticuline. It is also related to or classified as benzylisoquinoline alkaloid, isoquinolinol, benzyltetrahydroisoquinoline.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 4-(dimethylamino)-N-[(3S,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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.