mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O[C@@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%13NC(C)=O)[C@H]%12O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide consisting of a trisaccharide of beta-D-Man and two beta-D-GlcNAc residues all linked in sequence (1-4), to the Man residue of which are linked a beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-alpha-D-Man linear decasaccharide group via a (1-3) linkage and a beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-[beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-6)]-alpha-D-Man branched nonadecasaccharide group via a (1-6) linkage, while to the beta-D-GlcNAc residue at the reducing end is linked (1-6) an alpha-L-Fuc residue. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CSCC1=NC2=C(NC1=O)[C@@H](C)C1(C(=O)N(C)C3=C1C=CC=C3)C1=C2C(=O)CC1</smiles> is an indole alkaloid with formula C22H21N3O3S. It is a natural product synthesized by an NRPS/PKS system in Streptomyces sp. B917 and exhibits antifungal properties. It has the role of bacterial metabolite.       It is also related to or classified as enone . It is also related to or classified as methyl sulfide . It is also related to or classified as indolones, spiro compound, organic heteropentacyclic compound, indole alkaloid, cyclic ketone, piperazinone, antibiotic antifungal agent.
The molecule <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(C)O)=C/C)=O)[O-])[H]</smiles> is A pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12, two oxo substituents at positions 11 and 16 and an N-oxido substituent. It has the role of Jacobaea metabolite. Its functional parent is spartioidine. It is also related to or classified as tertiary amine oxide . It is also related to or classified as tertiary alcohol . It is also related to or classified as organic heterotricyclic compound, pyrrolizine alkaloid, macrocyclic lactone, olefinic compound.
The molecule <smiles>C[C@H](CCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,8R)-8-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause, and also synergises with ascr#2, ascr#4, and ascr#8 in male attraction. It has the role of pheromone. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E,8R)-8-hydroxynon-2-enoic acid. It is a conjugate acid of ascr#3(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>CN(C[C@H]1CN=C(N1O)N)C</smiles> is biosynthetic precursor and degradation product of guanitoxin, missing the monomethyl phosphate. It is also related to or classified as organic molecular entity.
The molecule <smiles>S=C=NCCc1ccccc1</smiles> is an isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. It has the role of metabolite. It has the role of EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It has the role of antineoplastic agent. It is also related to or classified as isothiocyanate .
The molecule <smiles>C[C@H](CCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#3. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(NC(C)C4=CC=CC=C4)N=CN=C3N2)CC1</smiles> is A member of the class of pyrrolopyrimidines that is 7H-pyrrolo[2,3-d]pyrimidine substituted by (1-phenylethyl)amino and 4-[(4-ethylpiperazin-1-yl)methyl]phenyl groups at positions 4 and 6, respectively. It is also related to or classified as benzenes, pyrrolopyrimidine, N-alkylpiperazine, secondary amino compound.
The molecule <smiles>CN(C)\C=N\C1=C(C=NN1C1=CC(Cl)=C(F)C=C1)C#N</smiles> is A member of the class of pyrazoles that is 1H-pyrazole substituted by 3-chloro-4-fluorophenyl, cyano, and N,N-dimethylimidoformamidyl groups at positions 1, 4, and 5, respectively. It is a highly isoform-specific inhibitor of Drosophila Aurora B kinase. It has the role of Aurora kinase inhibitor. It is also related to or classified as nitrile .  It is also related to or classified as formamidines .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as pyrazoles, monochlorobenzenes.
The molecule <smiles>C[C@H](CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#29-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C</smiles> is 17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>[AsH]=[AsH]</smiles> is an arsenic hydride that consists of two arsenic atoms joined by a double bond with each carrying a single hydrogen. It is also related to or classified as arsenic hydride, diarsenes.
The molecule <smiles>Cc1cc(O)c2ccccc2c1O</smiles> is A naphthalene-1,4-diol having a methyl substituent at the 2-position. Its functional parent is naphthalene-1,4-diol.   It is also related to or classified as naphthohydroquinone . It is also related to or classified as naphthalenediols, methylnaphthalenes.
The molecule <smiles>C[C@H](CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#29. It is also related to or classified as organic molecular entity.
The molecule <smiles>NC(CC1=CC=C(Br)C=C1)C(O)=O</smiles> is A phenylalanine derivative that is phenylalanine substituted by a bromo group at position 4 of the phenyl ring. It is also related to or classified as phenylalanine derivative, bromobenzenes.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@H](CO)[C@H](O)[C@H](O[C@@H]%13O[C@H](CO)[C@@H](O[C@@H]%14O[C@H](CO)[C@H](O)[C@H](O)[C@H]%14O)[C@H](O)[C@H]%13NC(C)=O)[C@H]%12O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@H](CO)[C@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is beta-D-Man and two beta-D-GlcNAc residues all linked in sequence (1-4), with the Man being linked (1-3) to it a beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-alpha-D-Man group and (1-6) a beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-2)-[beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-3)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1-6)]-alpha-D-Man group, while to the beta-D-GlcNAc residue is linked (1-6) an alpha-L-Fuc group. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NO)CC=2C=CC=CC2</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy(phenyl)ethanethioamide with beta-D-glucopyranose. It is also related to or classified as desulfoglucosinolic acid .
The molecule <smiles>C[C@H](CCCCCCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,16R)-16-hydroxyheptadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E,16R)-16-hydroxyheptadec-2-enoic acid. It is a conjugate acid of ascr#29(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a hexadecasaccharide derivative comprising a linear tetrasaccharide of beta-D-mannose and three N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the N-acetyl-beta-D-glucosamine residues at the reduciong end and the one proximal to it are each linked (1->6) L-fucosyl residues, while to the beta-D-mannose residue of which are linked two N-acetyl-beta-D-glucosaminyl-(1->2)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-alpha-D-mannosyl branched pentasaccharide units via (1->3) and (1->6) linkages. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C1O[C@H]1c1ccccc1</smiles> is the (S)-enantiomer of styrene oxide. It is also related to or classified as styrene oxide .
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\O)/CC=2C=CC=CC2</smiles> is A desulfoglucotropeolin in which the C=N double bond has Z configuration. It is also related to or classified as desulfoglucotropeolin .
The molecule <smiles>C[C@H](CCCCCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of ascr#29. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1C(C=C2[C@](C1)([C@@]3([C@@](CC2)([C@@]4([H])[C@@](CC3)(C)[C@H]([C@@H](C4)O)O)[H])[H])C)=O</smiles> is A C19-steroid that is testosterone in which the hydrogen at the 16alpha position has been replaced by a hydroxy group. It has the role of androgen. Its functional parent is testosterone.  It is also related to or classified as 16alpha-hydroxy steroid . It is also related to or classified as diol . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as secondary alcohol . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C19-steroid, androstanoid.
The molecule <smiles>[H]C(=O)C1=CC(=CC=C1)[N+]([O-])=O</smiles> is A benzaldehyde carrying a nitro group at the 3-position. It is also related to or classified as benzaldehydes, C-nitro compound.
The molecule <smiles>[O-][N+]([O-])=O.[O-][N+]([O-])=O.C1C[NH2+][Pt-]2([NH2+]1)[I][Pt-]1([NH2+]CC[NH2+]1)[I]2</smiles> is an organic nitrate salt obtained by reaction of di-mu-iodobis(ethylenediamine)diplatinum(II) with two molar equivalents of nitric acid. It is also related to or classified as organic nitrate salt.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino trisaccharide consisting of alpha-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It is also related to or classified as alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-D-Manp . It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[H][C@@]12[C@H]3CCN1CC=C2COC(=O)[C@@](O)(CO)C(=C)C\C(=C\C)C(=O)O3</smiles> is A macrodiolide that is 13,19-didehydrosenecionan bearing two additional hydroxy substituents at positions 12 and 18 as well as two additional oxo groups at positions 11 and 16. It has the role of mutagen. It has the role of genotoxin. It has the role of carcinogenic agent. Its functional parent is senecionan. It is also related to or classified as macrodiolide, organic heterotricyclic compound, pyrrolizine alkaloid, olefinic compound.
The molecule <smiles>CC(CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)OC4OC(C)C(O)CC4O</smiles> is conjugate base of ascr#28-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1C(C=2C=C(OC)C(OC)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,3'-Trihydroxy-3,6,4',5'-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>N[C@H](C[13C](O)=O)[13C](O)=O</smiles> is the D-enantiomer of aspartic acid-1,4-(13)C2. It is also related to or classified as aspartic acid-1,4-(13)C2 .
The molecule <smiles>[C@@]12([N+]3(CC[C@H]1OC(/C(/CC(=C)[C@@](C(OCC2=CC3)=O)(CO)O)=C\C)=O)[O-])[H]</smiles> is A pyrrolizine alkaloid that is 13,19-didehydrosenecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has the role of Jacobaea metabolite. It has the role of mutagen. It has the role of genotoxin. It has the role of carcinogenic agent. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. Its functional parent is riddelliine. It is also related to or classified as tertiary amine oxide . It is also related to or classified as primary alcohol . It is also related to or classified as diol . It is also related to or classified as tertiary alcohol . It is also related to or classified as organic heterotricyclic compound, pyrrolizine alkaloid, macrocyclic lactone, olefinic compound.
The molecule <smiles>CC(CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)OC4OC(C)C(O)CC4O</smiles> is coA ester of ascr#28. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCC(=O)SCC\N=C(\CC\N=C(\C([H])(C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@]1([H])[C@@]([C@]([H])([C@]([H])(N2C=NC3=C(N)N=CN=C32)O1)O)([H])OP(O)(O)=O)O)/O)/[O-].[Li+]</smiles> is n-propionyl-CoA lithium salt. Its functional parent is coenzyme A. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1CC2C(C(C=3C(C2)=C(O)C=4OCOC4C3)C5=CC(OC)=C(O)C(OC)=C5)C1=O</smiles> is 4-Hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one. It is also related to or classified as lactone . It is also related to or classified as lignan .
The molecule <smiles>CC(CCCCCCCCCCCCCC(O)=O)OC1OC(C)C(O)CC1O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (15R)-15-hydroxypalmitic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (15R)-15-hydroxypalmitic acid. It is a conjugate acid of ascr#28(1-). It is also related to or classified as monocarboxylic acid, (omega-1)-hydroxy fatty acid ascaroside.
The molecule <smiles>O1C2(C(C3(C(C(C(O)CC3O)(C)C)CC2)C)CC4=C1OC(CC4=O)C)C</smiles> is 3,5-Dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-16-one. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)CC)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Pyripyropene F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>N[C@@H](C[13C](O)=O)[13C](O)=O</smiles> is the L-enantiomer of aspartic acid-1,4-(13)C2. It is also related to or classified as aspartic acid-1,4-(13)C2 .
The molecule <smiles>CC(CCCCCCCCCCCCCC([O-])=O)OC1OC(C)C(O)CC1O</smiles> is conjugate base of ascr#28. It is also related to or classified as organic molecular entity.
The molecule <smiles>B(F)(F)F.O(CC)CC</smiles> is Boron trifluoride etherate. It has the role of NMR chemical shift reference compound. It is also related to or classified as organoboron compound.
The molecule <smiles>CC(O)C(C)C(O)=O</smiles> is A 3-hydroxy monocarboxylic acid that is butyric acid which is substituted by a methyl group and a hydroxy group at positions 2 and 3, respectively. Its functional parent is butyric acid. It is a conjugate acid of 2-methyl-3-hydroxybutyrate. It is also related to or classified as 3-hydroxy monocarboxylic acid.
The molecule <smiles>O=C1N/C(/C(=O)NC1C(C)C)=C\C=2N=CNC2C(C)(C)C=C</smiles> is Aurantiamine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of ascr#27-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@H](C1=CC=CC=C1)(CO)O</smiles> is (S)-styrene glycol. Its functional parent is (S)-styrene oxide. It is also related to or classified as ethanediol derivative . It is also related to or classified as styrenes.
The molecule <smiles>OC1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)CO)C)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)C1)C</smiles> is 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one. It is also related to or classified as glycoside . It is also related to or classified as withanolide.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]4[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[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 branched amino pentasaccharide comprising alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (1->3), (1->4) and (1->2), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is 3,5-Dihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[O-]Cl(=O)=O</smiles> is A monovalent inorganic anion obtained by deprotonation of chloric acid. It is also related to or classified as chlorine oxoanion, monovalent inorganic anion.
The molecule <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC(C)C)=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as guanidinium ion . It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as dipeptide . It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C[C@H](CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of ascr#27. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C</smiles> is 17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>CN(C)C[C@H]1CN=C(N)N1</smiles> is biosynthetic precursor and degradation product of guanitoxin, missing the N-oxide and the monomethyl phosphate. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C3C(OC(=O)C=C3)=C2)CO</smiles> is 6-Methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.