mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CCCS)CCOP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)N)O)O)O)O</smiles> is a myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. It is a glycoside, a pentasaccharide derivative and a myo-inositol monophosphate derivative. It derives from a myo-inositol.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)OC(=O)CCCCCCCCC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)O)C)C)C</smiles> is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas, It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.
The molecule <smiles>CN1CC[C@H](C[C@@H]1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C#N</smiles> is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a (2R,4S)-4-{[(4-cyanophenyl)carbamoyl]amino}-1-methylpiperidin-2-yl group at position 2. It is a hedgehog signalling pathway inhibitor that acts by binding to Smoothened (SMO) receptors and blocking signal transduction (IC50 = 5 nM). It is used in combination with low-dose cytarabine, for the treatment of newly-diagnosed acute myeloid leukemia (AML) in adult patients (aged >= 75 years), or who have medical conditions that prevent the use of standard chemotherapy. It has a role as a SMO receptor antagonist, a Hedgehog signaling pathway inhibitor and an antineoplastic agent. It is a member of benzimidazoles, a member of piperidines, a member of phenylureas and a nitrile.
The molecule <smiles>CC(C1CC(OC1=O)(C)C)OS(=O)(=O)C</smiles> is a butan-4-olide having a 1-[(methylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a methanesulfonate ester.
The molecule <smiles>[C@@H]1([C@H](CCC1=O)CC(N[C@H](C(O)=O)[C@H](CC)C)=O)C/C=C\CCO</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-12-hydroxy-7-isojasmonic acid with the amino group of L-isoleucine. It has the role of Brassica napus metabolite. Its functional parent is tuberonic acid. It is a conjugate acid of N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate. It is also related to or classified as homoallylic alcohol . It is also related to or classified as primary alcohol . It is also related to or classified as fatty amide, N-acyl-L-alpha-amino acid, L-isoleucine derivative.
The molecule <smiles>CCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO</smiles> is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a dodecanoyl group. It has a role as a nonionic surfactant. It is a polysorbate and a dodecanoate ester.
The molecule <smiles>[S-]/C(=N\OS([O-])(=O)=O)/CC=1C=CC=CC1</smiles> is (Z)-phenyl-N-(sulfonatooxy)methanimidothioate. Its functional parent is glucotropeolin(1-). It is also related to or classified as imidothioate .
The molecule <smiles>C([C@@H](C(=O)O)N)SS</smiles> is an S-substituted L-cysteine where the S-substituent is specified as sulfanyl. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a 3-disulfanyl-L-alanine zwitterion.
The molecule <smiles>COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyisoflavone that is the 4'-O-beta-D-glucoside of prunetin. It is a hydroxyisoflavone, a glycosyloxyisoflavone and a member of 7-methoxyisoflavones. It derives from a prunetin.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)O</smiles> is a polynucleotide comprised of 2'-deoxyguanosine units connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxyguanosine 5'-monophosphate residue, a dGMP 5'-end residue and a dGMP 3'-end residue.
The molecule <smiles>C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N</smiles> is a pyridinecarboxamide that is nicotinamide substituted by a trifluoromethyl group at position 4 and a cyanomethyl group at the carbamoyl nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and an insecticide. It is a pyridinecarboxamide, a nitrile and an organofluorine compound. It derives from a nicotinamide.
The molecule <smiles>O=C1[C@]2([C@](O)(C(C)(C)[C@H]3[C@@H]1O3)CC[C@@]4([C@@H]2CC=5C(=O)C[C@H](OC5O4)C)C)C</smiles> is Talarolutin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CCO</smiles> is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-(12-hydroxyjasmonyl)-L-isoleucine; major species at pH 7.3. It is also related to or classified as N-jasmonyl-L-alpha-amino acid anion .
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)C</smiles> is a steroid glucosiduronic acid that is hyocholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a hyocholic acid. It is a conjugate acid of a hyocholate 6-O-(beta-D-glucuronide)(2-).
The molecule <smiles>CNC(=O)NC1=CC(=C(C=C1)Cl)Cl</smiles> is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It is a metabolite of diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC([C@@H](OC(=O)C)C)=CC3)C(=C2C(=O)C=4C1=C(OC(=O)C)C=CC4)O</smiles> is 4,13-O-diacetyl-bisanhydro-4-O-demethyl-13-dihydrodaunomycinone. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>OC(CCCCCCCCCCCCCC(O)/C=C/CCCCCC(=O)CCCCC#CC(O)C#CC(O)C(O)CCCC(O)/C=C/C(O)C#C)C(O)C#CC(O)=O</smiles> is Fulvyne G.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as acetylenic fatty acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)CO)O)CO)O)O</smiles> is a linear amino trisaccharide comprised of a (1->3)-linked sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-galactosamine residues. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CCC[C@@H](CC(=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)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyhexanoyl-CoA.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-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>[C@@H]1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CCO</smiles> is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucine; major species at pH 7.3. It is also related to or classified as N-[(3R)-12-hydroxyjasmonyl]-L-isoleucinate .
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide composed of L-glutamic acid and two L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-valine.
The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)[C@@H](CCC(=O)O)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxyglutaryl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyglutaric acid. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of (R)-2-hydroxyglutaryl-CoA(5-). It is also related to or classified as 2-hydroxyglutaryl-CoA .
The molecule <smiles>Oc1cccc2ccccc12</smiles> is A naphthol carrying a hydroxy group at position 1. It has the role of genotoxin. It has the role of human xenobiotic metabolite. It is also related to or classified as naphthol .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O</smiles> is a polysaccharide consisting of alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the beta-D-Manp- residue attached to the beta-D-Glcp residue is glycosylated at position 6 by an alpha-D-mannopyranosyl group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl groups.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[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]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino decasaccharide consisting of a linear hexasaccharide comprising beta-D-galactose, N-acetyl-beta-D-galactosamine and beta-D-galactose residues, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the galactose residue also carries an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminic acid unit via a (2->3) linkage and the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino decasaccharide.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N</smiles> is a GDP-L-galactose(2-) having beta-configuration at the anomeric centre of the L-galactose fragment. It is a conjugate base of a GDP-beta-L-galactose.
The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)O)O</smiles> is a 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite and a bacterial metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)lactate.
The molecule <smiles>O=C1N2[C@H](C(=O)O[C@@H](C(CC3C[C@@H](OC)[C@H](O)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)CC)C)C)CCCC2</smiles> is Homorapamycin B. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[C@@H]1([C@H](CCC1=O)CC(N[C@H](C(O)=O)[C@H](CC)C)=O)C/C=C\CC</smiles> is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-7-isojasmonic acid with the amino group of L-isoleucine. It has the role of jasmonates. It has the role of plant metabolite. Its functional parent is (+)-7-isojasmonic acid. It is a conjugate acid of N-[(+)-7-isojasmonyl]-L-isoleucinate. It is also related to or classified as fatty amide, N-acyl-L-alpha-amino acid, L-isoleucine derivative.
The molecule <smiles>C1CCN2[C@@H](C1)[C@H]3C[C@@H](C2O)[C@H]4CCCC(=O)N4C3</smiles> is a quinolizidine alkaloid that is lupanine bearing a hydroxy substituent at position 17. It is a quinolizidine alkaloid and a hemiaminal. It derives from a lupanine. It is a conjugate base of a 17-hydroxylupanine(1+).
The molecule <smiles>C[C@H](/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@@H](C(=O)O3)C(=O)[C@@H](C)[C@H](C)O)C)Cl)[C@@H](C)O</smiles> is an azaphilone that is the 12beta-hydroxy derivative of chaetoviridin C. It has been isolated from Chaetomium globosum. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol. It derives from a chaetoviridin C.
The molecule <smiles>S1C2=NC(=C1)C(=O)N[C@@H](C(=O)O[C@@H]([C@@H](C=C(C(N[C@H]2C(C)C)=O)C)C)C[C@@H](O)CC)CC3=CC=CC=C3</smiles> is Antalid. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)C1=CC2=CC3=C(C=C2OC1=O)N(C(CC3C)(C)C)CCCC(=O)NCCN4C(=O)C=CC4=O</smiles> is an ethyl ester, a member of maleimides and an organic heterotricyclic compound. It derives from an ATTO 425-2.
The molecule <smiles>C1CC(CCN1)C2=CN3C(C=C2)=NC=C3C(NC4=CC=CC=C4Cl)=O</smiles> is a38 is a CNS-penetrant small molecule that inhibits EphB3 kinase activity (Iain C. Clark et al., 2021). It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[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](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[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]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues and to the beta-D-mannose residue of which is (1->3)-linked also an alpha-D-mannose residue. The N-acetyl-beta-D-glucosamine residue at the reducing end carries also an alpha-L-fucosyl residue via a (1->3) linkage. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>[H]C(CC)=C([H])CC</smiles> is an alkene that is hexane carrying a double bond at position 3. It is also related to or classified as alkene .
The molecule <smiles>O=P(SC(C)CC)(SC(C)CC)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as dithiophosphoric acid .
The molecule <smiles>C1=CC(=CC(=C1C(=O)O)C=2OC(=CC2)/C=C/3\C(N(N=C3C4=CC=CC=C4)C5=CC=C(C=C5)C(C)(C)C)=O)Cl</smiles> is 2-[5-[(Z)-[1-(4-Tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]furan-2-yl]-4-chlorobenzoic acid. It has the role of anticoronaviral agent. It is also related to or classified as diarylheptanoid.
The molecule <smiles>C1[C@@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6S,7R,8S)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>OC(=O)C(O)=Cc1ccccc1</smiles> is A 2-hydroxy monocarboxylic acid that is the enol-form of phenylpyruvic acid, consisting of acrylic acid having a hydroxy substituent at the 2-position and a phenyl group at the 3-position. Its functional parent is acrylic acid. It is a conjugate acid of enol-phenylpyruvate. It is also related to or classified as 2-hydroxy monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1CC1C(=NOCC2=CC=C(C=C2)NC(=O)NC(=O)C3=C(C=CC=C3F)F)C4=CC=C(C=C4)Cl</smiles> is a benzoylurea insecticide, a member of monochlorobenzenes, a member of phenylureas, a difluorobenzene and a member of cyclopropanes. It has a role as a mite growth regulator.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)COP(=O)(O)OCC[N+](C)(C)C)O)O</smiles> is a galactose phosphate consisting of N-acetyl-D-galactosamine having a choline phosphate group at the 6-position. It is a member of phosphocholines and a galactose phosphate. It derives from a N-acetyl-D-galactosamine.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an omega-hydroxy fatty acid ascaroside that is bhos#18 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#18 and a (3R)-3,11-dihydroxyundecanoic acid.
The molecule <smiles>C1=C(N=CNC1=O)C2CCN(CC2)C(=O)[C@H]3CCC(NC(N3)=O)=O</smiles> is piperidine carrying a 6-oxo-1,6-dihydropyrimidin-4-yl group at C-4 and a [(4R)-2,7-dioxo-1,3-diazepan-4-yl]carbonyl substituent on N-1. One of a series of mucosal-associated invariant T (MAIT) cell agonists. It is also related to or classified as piperidines, pyrimidone.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (5S,6S,9S)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido group. It has the role of antibacterial drug. It is a conjugate acid of piperacillin(1-).  It is also related to or classified as penicillin . It is also related to or classified as penicillin allergen.
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (5Z,8Z,11Z)-icosatrienoic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#34 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#34 and a (3R,18R)-3,18-dihydroxynonadecanoic acid. It is a conjugate acid of a bhas#34(1-).
The molecule <smiles>C1C(=CNC1=O)O</smiles> is a gamma-lactam that is 1,3-dihydro-2H-pyrrol-2-one in which the hydrogen at position 4 has been replaced by a hydroxy group. Despite its simple structure, it was not synthesised until 1972; earlier attempts were later shown to have resulted only in the formation of the isomer 5-imino-4,5-dihydrofuran-3-ol. It is an enol, a gamma-lactam and a member of pyrroles.
The molecule <smiles>[C@]12([C@@]([C@@]3(C[C@]1(CC3)[H])[H])(C(N(C2=O)CCCCN4CCN(CC4)C5=NC=CC=N5)=O)[H])[H].C(=O)(O)C(CC(=O)O)(CC(=O)O)O</smiles> is A citrate salt of tandospirone, comprising equimolar amounts of citric acid and tandospirone. It is an anxiolytic drug used in the treatment of anxiety disorders. It has the role of antidepressant. It has the role of anxiolytic drug. It is also related to or classified as citrate salt.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC#C</smiles> is A terminal acetylenic compound that is hexane carrying a triple bond at position 1.  It is also related to or classified as alkyne . It is also related to or classified as terminal acetylenic compound . It is also related to or classified as volatile organic compound.
The molecule <smiles>C1(N(C(N1CCCCCCN=C=O)=O)CCCCCCN=C=O)=O</smiles> is A diisocyanate in which an isocyanatoheyl group is linked to each of the nitrogens in 1,3-diazetidine-2,4-dione. It is also related to or classified as uretdiones . It is also related to or classified as diisocyanate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.