mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1</smiles> is A methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has R configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is also related to or classified as methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-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>CC1=CN(C2=NC(=O)NC(=O)C2=N1)CCO</smiles> is a pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It derives from a lumazine.
The molecule <smiles>C([C@@H](C(=O)O)N)SCSC[C@@H](C(=O)O)N</smiles> is a dithioacetal consisting of two molecules of L-cysteine joined via their sulfanyl groups to methylene. It has a role as a plant metabolite and a toxin. It is a dithioacetal, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC1=C(N(N=C1C)C)/C(=C(\\C#N)/C2=CC=C(C=C2)C(C)(C)C)/OC(=O)C(C)(C)C</smiles> is a member of the class of pyrazoles that is ethene in which the hydrogens at position 1 have been replaced by p-tert-butylphenyl and cyano groups, while the hydrogens at position 2 have been replaced by pivaloyloxy and 1,3,4-trimethylpyrazol-5-yl groups (the E isomer). A proacaricide (by hydrolysis of the pivalate ester linkage to give the corresponding enol), it was formerly used for the control of mites in fruit, vegetables and tea. It has a role as a proacaricide and an agrochemical. It is a nitrile, a pivalate ester and a member of pyrazoles.
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2C(=O)[O-]</smiles> is a naphthoate that is the conjugate base of 1-naphthoic acid. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It is a conjugate base of a 1-naphthoic acid.
The molecule <smiles>CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(C(=O)C4)C=O)C</smiles> is 17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxaldehyde. It has the role of androgen. It is also related to or classified as steroid aldehyde, 3-hydroxy steroid.
The molecule <smiles>COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F</smiles> is a sulfonamide that is benzenesulfonamide substituted by a trifluoromethyl group at position 2 and a [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl group at the nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a sulfonamide, a member of 1,3,5-triazines, a member of (trifluoromethyl)benzenes, an aromatic ether and a member of ureas.
The molecule <smiles>[O-]C(=O)CC(Cc1ccccc1)C([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of 2-benzylsuccinic acid. It has the role of bacterial xenobiotic metabolite. Its functional parent is succinate(2-). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]</smiles> is a bile acid salt that is the sodium salt of glycodeoxycholic acid. It has a role as a human metabolite. It is a bile acid salt and an organic sodium salt. It contains a glycodeoxycholate.
The molecule <smiles>C[Si](C)(C)OCC1=CC=CC=C1</smiles> is a silyl ether that is benzyl alcohol in which the hydroxyl hydrogen is replaced by a trimethylsilyl group. It is a silyl ether and a member of benzenes. It derives from a benzyl alcohol.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O</smiles> is a prostaglandins I. It has a role as a mouse metabolite. It is a conjugate acid of a prostaglandin I2(1-).
The molecule <smiles>Cl.CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1</smiles> is thioridazine hydrochloride. It has the role of geroprotector. It has the role of first generation antipsychotic. It is also related to or classified as hydrochloride.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1</smiles> is A purine 2'-deoxyribonucleoside having adenine as the nucleobase. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as purines 2'-deoxy-D-ribonucleoside . It is also related to or classified as purine 2'-deoxyribonucleoside .
The molecule <smiles>C1=CC(=CC=C1C(=O)NN=C(C2=NC=CN=C2)N)Cl</smiles> is N-[[amino(2-pyrazinyl)methylidene]amino]-4-chlorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>Cn1cnc(CC=O)c1</smiles> is 1-methylimidazole-4-acetaldehyde. It has the role of mouse metabolite. It has the role of human metabolite.  It is also related to or classified as alpha-CH2-containing aldehyde . It is also related to or classified as imidazolylacetaldehyde.
The molecule <smiles>CC1(CC2=C(CO1)SC3=C2C(=N)N(C(=O)N3CC(=O)NC4=CC=C(C=C4)Cl)CC5=CC=CO5)C</smiles> is N-(4-chlorophenyl)-2-[3-(2-furanylmethyl)-4-imino-6,6-dimethyl-2-oxo-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-1-yl]acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1C[C@H](C[NH2+]C1)C(=O)[O-]</smiles> is the zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of (R)-nipecotic acid. It is a tautomer of a (R)-nipecotic acid.
The molecule <smiles>CCCCCCCCC1C(O1)CCCCCCCC(=O)[O-]</smiles> is an epoxystearate resulting from the deprotonation of the carboxy group of 9,10-epoxyoctadecanoic acid (i.e. conjugate base of 9,10-epoxyoctadecanoic acid); the major species at pH 7.3. It derives from a 1-stearoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-) and a 1-palmitoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). It is a conjugate base of a 9,10-epoxyoctadecanoic acid.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopristanic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, a multi-methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pristanoyl-CoA and a 3-oxopristanic acid. It is a conjugate acid of a 3-oxopristanoyl-CoA(4-).
The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C3=C(CCS3)N=C2SCC(=O)NC4=NC=CS4</smiles> is 2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]-N-(2-thiazolyl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. It has a role as a plant metabolite, a hepatoprotective agent and an anti-inflammatory agent. It is a member of chalcones, a beta-D-glucoside, a monosaccharide derivative and a member of phenols. It derives from a trans-chalcone.
The molecule <smiles>CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.[Cl-]</smiles> is a rhodamine 6G(1+), an organic chloride salt and a xanthene dye. It has a role as a fluorochrome.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O</smiles> is a disaccharide consisting of alpha-L-rhamnose and beta-D-glucose linked via a 1->2 glycosidic bond. It has a role as a metabolite.
The molecule <smiles>CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O</smiles> is 15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2C(C=C)(C)C)=CC=CC3)C</smiles> is preechinulin. Its functional parent is cyclo(L-tryptophyl-L-alanyl). It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>CC(=O)N[C@@H](CCCN=C(N)N)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy group of N(alpha)-acetyl-L-arginine; major species at pH 7.3. It is a conjugate base of a N(alpha)-acetyl-L-arginine.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylarabinose consisting of beta-D-glucopyranose and alpha-L-arabinopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.
The molecule <smiles>CCC[NH+]1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.O.[Cl-]</smiles> is the monohydrate form of (S)-ropivacaine hydrochloride. It has a role as a local anaesthetic. It contains a (S)-ropivacaine hydrochloride (anhydrous).
The molecule <smiles>C[N+]1(CCC[C@H]1C(=O)[O-])C</smiles> is an amino acid betaine that is L-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups. It has a role as a food component, a plant metabolite and a human blood serum metabolite. It is a N-methyl-L-alpha-amino acid, an alkaloid and an amino-acid betaine. It derives from a L-prolinium. It is a conjugate base of a N,N-dimethyl-L-prolinium. It is an enantiomer of a D-proline betaine.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol substituted by a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a kaempferol.
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](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]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](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide 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->3)-[alpha-D-Man-(1->6)]-alpha-D-Man group, while the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc . It is also related to or classified as amino sugar, glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>N1C(C(C2=C1C=CC(=C2)S(N(C)C)(=O)=O)=CC=3NC4=C(C3)CCCC4)=O</smiles> is A member of the class of oxindoles that is 3-methyleneoxindole in which the hydrogeh at position 5 has been replaced by a dimethylaminosulfonyl group and in which one of the hydrogens of the methylene group has been replaced by a 4,5,6,7-tetrahydro-indol-2-yl group. It is a specific inhibitor of Src family kinase. It has the role of antineoplastic agent. It has the role of Aurora kinase inhibitor. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as sulfonamide . It is also related to or classified as oxindoles.
The molecule <smiles>CC1=NC=CC2=CC=CC=C12</smiles> is an isoquinoline substituted by a methyl group at position 1. It is also related to or classified as isoquinolines.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10R)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O</smiles> is a dihydroxyanthraquinone that is anthracene substituted by hydroxy groups at C-3 and C-7 and oxo groups at C-9 and C-10. It has a role as an antimutagen and a plant metabolite. It derives from a hydride of an anthracene.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and palmitoleoyl respectively. It derives from an oleic acid and a palmitoleic acid. It is a conjugate acid of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine(1-).
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)NCCCCCCN)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is carrying a 6-aminohexyl substituent. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and a secondary amino compound. It derives from a 3',5'-cyclic AMP.
The molecule <smiles>C1(=CC=C2C(=C1C(O)=O)N=CC(=C2)Cl)Cl.CNC</smiles> is an organic salt resulting from the formal condensation of equimolar amounts of quinclorac and dimethylamine. It is used as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has the role of herbicide. It has the role of synthetic auxin. It has the role of agrochemical. It is also related to or classified as organic salt.
The molecule <smiles>C(C(=O)NC(=O)N)C(=O)O</smiles> is the ureido derivative of malonic acid. It derives from a malonic acid. It is a conjugate acid of a 3-oxo-3-ureidopropanoate.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is dianion of alpha-D-galactosyl undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups. It is also related to or classified as polyprenyl glycosyl phosphate, organophosphate oxoanion.
The molecule <smiles>COC1=C(C=C(C=C1)/C=C/C(=O)OC)OC</smiles> is an alkyl cinnamate obtained by the formal condensation of carboxy group of 3,4-dimethoxycinnamic acid with methanol. It is an alkyl cinnamate and a dimethoxybenzene. It derives from a 3,4-dimethoxycinnamic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COP(=O)(O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H](CO)C(=O)O)NC(=O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)O[C@H](CO)C(=O)O)NC(=O)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COP(=O)(O)OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)O[C@H](CO)C(=O)O)NC(=O)C)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)O)O)NC(=O)C)O)O)O)O)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and three [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeats (where P-6 is a phosphodiester bridge and GroA is glyceric acid). It is a glycosylglycerol derivative and a lipoteichoic acid. It derives from a 1,2-ditetradecanoyl-sn-glycerol.
The molecule <smiles>C[C@@H]([C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)/C(=N\\OC(C)(C)C(=O)O)/C1=CSC(=N1)N)NS(=O)(=O)O</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of aztreonam by the epsilon-amino group of the L-lysine molecule. It contains an aztreonyl group. It derives from an aztreonam.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-glucosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen.
The molecule <smiles>CCC1(C)CC(=O)NC1=O</smiles> is A  dicarboximide that is pyrrolidine-2,5-dione in which the hydrogens at position 3 are substituted by one methyl and one ethyl group. An antiepileptic, it is used in the treatment of absence seizures and may be used for myoclonic seizures, but is ineffective against tonic-clonic seizures. It has the role of geroprotector. It has the role of T-type calcium channel blocker. It has the role of anticonvulsant. It is also related to or classified as dicarboximide . It is also related to or classified as pyrrolidinone.
The molecule <smiles>C1CC(=O)N[C@H]2[C@H](CC3=CC=CC=C23)OC(=O)[C@@H](CC=C1)CC(=O)NCC4=CC=C(C=C4)Cl</smiles> is LSM-36775. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C=C(C=C1)NC(=O)C2CC(=O)N3C4=CC=CC=C4NC3=N2)Cl</smiles> is N-(3-chloro-4-methylphenyl)-4-oxo-3,10-dihydro-2H-pyrimido[1,2-a]benzimidazole-2-carboxamide. 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](N)C(=O)N[C@@H](CS)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-alanine with the amino group of L-cysteine. Its functional parent is L-alanine. Its functional parent is L-cysteine. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) obtained by deprotonation of the phosphate group of 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)C(=O)O</smiles> is a dipeptide that is glutathione in which the amino group on the glutamyl residue has been replaced by an oxo group. It derives from a glutathione. It is a conjugate acid of a N-(4-oxoglutaryl)-L-cysteinylglycine(2-).
The molecule <smiles>C/C(=C\\CC[C@]1([C@H]2CCC(=C)[C@@H]1C2)C)/C(=O)O</smiles> is a sesquiterpenoid that is (+)-endo-beta-bergamotene in which one of the methyl groups attached to the C=C double bond in the side-chain has been oxidised to form the corresponding carboxylic acid. It has a role as an insecticide and a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a bridged compound and a sesquiterpenoid. It derives from a hydride of a (+)-endo-beta-bergamotene.
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(=C(O2)C(=O)O)O)O)O)O</smiles> is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides, an alpha,beta-unsaturated monocarboxylic acid, an enol, a glucosamine oligosaccharide and a glycosylglucose derivative. It derives from a 4,5-dehydro-D-glucuronic acid and a N-acetyl-alpha-D-glucosamine.
The molecule <smiles>FC(F)(F)c1cccc(c1)C1=CCN(CCc2ccc3ccccc3c2)CC1</smiles> is A tetrahydropyridine that is 1,2,3,6-tetrahydropyridine which is substituted on the nitrogen by a 2-(2-naphthyl)ethyl group and at position 4 by a m-trifluoromethylphenyl group. It has the role of serotonergic agonist. It is also related to or classified as naphthalenes, tetrahydropyridine, tertiary amino compound, (trifluoromethyl)benzenes.
The molecule <smiles>CC1([C@H]([C@H](CO1)C2=C(C=CC3=C2O[C@@H](CC3=O)C4=CC=CC=C4)O)OC(=O)/C=C/C5=CC=CC=C5)C</smiles> is a monohydroxyflavanone that is (2S)-7-hydroxyflavanone substituted at position 8 by a tetrahydrofuran ring which in turn is substituted by geminal methyl groups at position 2 and a cinnamoyloxy group at position 3. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a cinnamate ester, a monohydroxyflavanone and a member of oxolanes.
The molecule <smiles>CCOC(=O)CC1=CSC(=N1)NC(=O)C=CC2=CC=CC=C2Cl</smiles> is 2-[2-[[3-(2-chlorophenyl)-1-oxoprop-2-enyl]amino]-4-thiazolyl]acetic acid ethyl ester. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:1(13Z)). It has a role as a mouse metabolite. It derives from an erucic acid.
The molecule <smiles>C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O)O)OC)C(=O)O</smiles> is a monosaccharide derivative that is beta-D-glucopyranose having a methyl group at the 3-position and a 1-carboxyethylidene group masking the 4-and 6-positions. It derives from a beta-D-glucose.
The molecule <smiles>C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\\CNC3=C(C(=O)C3=O)N</smiles> is an aromtic ether that is 4-(piperidin-1-ylmethyl)pyridin-2-ol in which the hydroxy group has been substituted by a {(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)amino]but-2-en-1-yl}oxy group. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It has a role as a H2-receptor antagonist and an anti-ulcer drug. It is a member of piperidines, a member of pyridines, an aromatic ether, a member of cyclobutenones, an olefinic compound, a primary amino compound and a secondary amino compound. It is a conjugate base of a pibutidine(1+).