mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)CCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> is A sphingoid that is 3-dehydrohexadecasphinganine substituted at position 15 by a methyl group. It is also related to or classified as ketone .  It is also related to or classified as sphingoid . It is also related to or classified as amino alcohol.
The molecule <smiles>C1CC=C(C1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4)CN3C2=O)CO)C(=O)NC5CC6=CC=CC=C6C5</smiles> is LSM-11961. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)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)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is an N(4)-glycosyl-L-asparagine in which the glycosyl component is specified as beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc. It is a glucosaminoglycan, a glucosamine oligosaccharide and a N(4)-glycosyl-L-asparagine. It is a tautomer of a N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn zwitterion.
The molecule <smiles>OC(=O)CCCCCNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is an organic phosphonate and derivative of hexanoic acid and cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has the role of epitope. Its functional parent is hexanoic acid. It is also related to or classified as monocarboxylic acid, C-nitro compound, organic phosphonate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-galactopyranosyl group. It is an amino disaccharide, a member of acetamides and an alpha-D-galactoside. It derives from a N-acetyl-beta-D-glucosamine.
The molecule <smiles>COC(=O)C1CNCCC1O</smiles> is A piperidinecarboxylate ester that is the methyl ester of 4-hydroxypiperidine-3-carboxylic acid. It has the role of metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as piperidinecarboxylate ester.
The molecule <smiles>C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C)C)C)OC1</smiles> is a spirostanyl glycoside that is sarsasapogenin in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl moiety. It is isolated from Asparagus officinalis. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite. It is a tetrasaccharide derivative, a spirostanyl glycoside and a cyclic ketal. It derives from a (25S)-5beta-spirostan-3beta-ol.
The molecule <smiles>CCCC1C(=O)N2C3=C(C=CC(=C3)C)N=C(N2C1=O)N(C)C</smiles> is a member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid. It has a role as a uricosuric drug and a non-steroidal anti-inflammatory drug. It derives from a hydride of a 1,2,4-benzotriazine.
The molecule <smiles>[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O</smiles> is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing a 3,4,5-trimethoxyphenyl substituent. It is found in the roots and rhizomes of Podophyllum species and is used for the topical treatment of genital warts. It has the role of antineoplastic agent. It has the role of keratolytic drug. It has the role of tubulin modulator. It has the role of microtubule-destabilising agent. It has the role of antimitotic. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as furonaphthodioxole . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>CC1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NCC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4</smiles> is 2-(N-[2-(1-benzotriazolyl)-1-oxoethyl]-4-methylanilino)-N-(2-furanylmethyl)-2-(3-pyridinyl)acetamide. 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]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-alpha-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@]23CCC(=N[C@@H]2C4=CSC(=N4)[C@H]([C@H](OC(=O)C5=NC6=C(C=C[C@H]([C@@H]6O)N1)C(=C5)[C@H](C)O)C)NC(=O)C7=CSC(=N7)[C@@H](NC(=O)[C@H]8CSC(=N8)/C(=C/C)/NC(=O)[C@@H](NC(=O)C9=CSC3=N9)[C@@H](C)O)[C@@](C)([C@@H](C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C</smiles> is a heterodetic cyclic peptide, in which the cyclisation step involves a formal lactonisation between the carboxy group of a quinaldic acid-based residue and a secondary alcohol. An antibiotic that inhibits bacterial protein synthesis. Also acts as an antitumor agent. It has a role as an antibacterial drug, a metabolite, a protein synthesis inhibitor and an antineoplastic agent.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 3. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as docosanol.
The molecule <smiles>Nc1c(O)cc(c2ccccc12)S(O)(=O)=O</smiles> is 4-amino-3-hydroxynaphthalene-1-sulfonic acid. It has the role of mutagen. Its functional parent is 2-naphthol. It is also related to or classified as naphthalenesulfonic acid, aminonaphthalene.
The molecule <smiles>CCCCCCCCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of octyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite, a kairomone and a marine metabolite. It is a conjugate base of an octyl hydrogen sulfate.
The molecule <smiles>c1ccc(cc1)C#Cc1ccccc1</smiles> is an  arylacetylene that is acetylene in which the hydrogens are replaced by phenyl groups. It has the role of fluorochrome. It is also related to or classified as benzenes, arylacetylene.
The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is A galactonic acid compound having D-configuration. It is a conjugate acid of D-galactonate. It is also related to or classified as galactonic acid.
The molecule <smiles>COC(=O)N1CCCC(O)C1</smiles> is A piperidinecarboxylate ester that is the methyl ester of 3-hydroxypiperidine-1-carboxylic acid. It has the role of metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as carbamate ester, piperidinecarboxylate ester.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1O)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is D-galactopyranose. Its functional parent is alpha-L-fucose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)O1)C)C)[C@@H](C2=CC=C(C=C2)O)OC)CCC(=O)N)C)CC(C)C)CCCN=C(N)N)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)[C@@H](C)C(=O)N)NC(=O)[C@@H]([C@@H]([C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H](C)[C@@H]([C@H](C)CC(C)C)O)O)O</smiles> is a 10-membered cyclodepsipeptide containing four amino acids in the L- configuration, Ala, Leu, Thr (2 residues); one (Arg) in the D-configuration; two N-methyl amino acids, N-MeAla and N-MeGln; a methoxy tyrosine, a 3, 4-dimethyl-L-glutamine, and a 4-amino-7-guanidino-2,3 dihydroxypentanoic acid (AGDHE), formally derived from L-Arg. It is obtained from the shallow water sponge Callipelta and has been found to show activity against HIV virus. It has a role as a metabolite, an anti-HIV-1 agent and an antifungal agent. It is a member of guanidines, a member of phenols, a cyclodepsipeptide, a lactone and an oligopeptide.
The molecule <smiles>O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of galactarate(1-). It has the role of human metabolite. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as galactaric acid anion.
The molecule <smiles>CC1=CC(=C(C(=O)N1C)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl)C(F)(F)F</smiles> is an L-phenylalanine derivative that is N-(2,6-dichlorobenzoyl)-L-phenylalanine carrying an additional 1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl substituent at position 4 on the phenyl ring. It is a L-phenylalanine derivative, a N-acyl-L-amino acid, a pyridone and an organofluorine compound.
The molecule <smiles>O.Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1</smiles> is A hydrate that is the monohydrate of dasatinib. It is used for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>CN(C)c1ccc(cc1)\C=C\c1cccc[n+]1C</smiles> is A pyridinium cation with a methyl substituent at the 1-position and a 4-(dimethylamino)styryl substituent at the 2-position. It has the role of fluorochrome. It is also related to or classified as tertiary amine . It is also related to or classified as pyridinium ion.
The molecule <smiles>COC1=CC(=O)OC(=C1)[C@H](CC2=CC=CC=C2)N3C=C(C(=O)C=C3CC4=CC=CC=C4)C(=O)N</smiles> is a pyridine alkaloid with formula C27H24N2O5 that is isolated from Aspergillus niger and displays neuroprotective protperties. It has a role as an Aspergillus metabolite and a neuroprotective agent. It is a member of 4-pyridones, a monocarboxylic acid amide, a pyridine alkaloid, a member of 2-pyranones and an aromatic ether.
The molecule <smiles>C([C@H](CS[Hg]C)[NH3+])(=O)[O-]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of methylmercury L-cysteine; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
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)O)O)N)O</smiles> is a glycosylsphingoid consisting of sphingosine having a beta-D-galactosyl residue attached at the 1-position. It has a role as a human metabolite. It derives from a sphing-4-enine and a sphingosine. It is a conjugate base of a psychosine(1+).
The molecule <smiles>CCOC(=O)C1=NC(=NO1)C2=CC(=C(C=C2)OC)OC</smiles> is 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylic acid ethyl ester. It is also related to or classified as ring assembly, oxadiazole.
The molecule <smiles>CC(C)CCCCCCCCCCCCCC([O-])=O</smiles> is A methyl-branched fatty acid anion that is the conjugate base of isoheptadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion .  It is also related to or classified as fatty acid anion 17:0 . It is also related to or classified as methyl-branched fatty acid anion, saturated fatty acid anion.
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[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a tetrasaccharide comprising four mannosyl residues joined by alpha(1->2) linkages. It has a role as an epitope. It is a (1->2)-alpha-D-mannooligosaccharide and a mannotetraose.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O</smiles> is A galactonate that is the conjugate base of L-galactonic acid. It has the role of human metabolite. It is also related to or classified as galactonate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 12-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 12-PAHSA.
The molecule <smiles>Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl</smiles> is A  chlorophenol that is phenol substituted by 5 chloro groups. It has the role of human xenobiotic metabolite. Its functional parent is pentachlorobenzene. It is a conjugate acid of pentachlorophenolate. It is also related to or classified as chlorophenol, organochlorine pesticide, pentachlorobenzenes, aromatic fungicide.
The molecule <smiles>COC(=O)C1CC(O)CCN1</smiles> is A piperidinecarboxylate ester that is the methyl ester of 4-hydroxypiperidine-2-carboxylic acid. It has the role of metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as piperidinecarboxylate ester.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin A2 (where the newly formed stereocentre at position 11 has S-configuration). It is a glutathione conjugate, an organic sulfide and a prostanoid. It derives from a prostaglandin A2. It is a conjugate acid of a (S)-PGA2-S-glutathione conjugate(2-).
The molecule <smiles>C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)[N+](=O)[O-]</smiles> is an organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antineoplastic agent, an apoptosis inducer and an anti-HIV-1 agent. It is a C-nitro compound, an organic heterotetracyclic compound and a member of caprolactams. It derives from a paullone.
The molecule <smiles>COC(=O)N1CCC(CO)C1</smiles> is A carbamate ester that is the methyl ester of 3-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has the role of metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as carbamate ester, pyrrolidines.
The molecule <smiles>OC[C@H]1O[C@@H](C[C@@H]1O)OP(O)(O)=O</smiles> is the alpha-anomer of 2-deoxy-D-ribofuranose 1-phosphate. It is a conjugate acid of 2-deoxy-alpha-D-ribose 1-phosphate(2-). It is also related to or classified as 2-deoxy-D-ribofuranose 1-phosphate .
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)O</smiles> is a hydroxyeicosatrienoic acid that consists of 6E,8Z,11Z-eicosatrienoic acid bearing a 5-hydroxy substituent. It has a role as a metabolite. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
The molecule <smiles>CC1=CC=C(C=C1)O</smiles> is a cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. It has a role as a uremic toxin, a human metabolite and an Escherichia coli metabolite.
The molecule <smiles>COC(=O)C1CCC(CO)N1</smiles> is the methyl ester of 5-(hydroxymethyl)pyrrolidine-2-carboxylic acid. It has the role of metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as methyl ester .  It is also related to or classified as alpha-amino acid ester . It is also related to or classified as pyrrolidines, secondary amino compound, non-proteinogenic amino acid derivative.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC/C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C</smiles> is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 13-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from a 13-cis-retinol.
The molecule <smiles>OC[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O</smiles> is A galactonolactone derived from D-galactonic acid. It has the role of human metabolite. Its functional parent is D-galactonic acid. It is also related to or classified as galactonolactone.
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)CC(=O)/C=C/C4=CC=C(C=C4)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (4-coumaroyl)acetyl-CoA; major species at pH 7.3. It is a conjugate base of a (4-coumaroyl)acetyl-CoA.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](COS(O)(=O)=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 trisaccharide derivative that consists of 6-sulfated D-glucose having an alpha-L-fucosyl residue attached at position 3 and a beta-D-galactosyl residue attached at position 4. It has the role of epitope. It is also related to or classified as oligosaccharide sulfate, trisaccharide derivative.
The molecule <smiles>COC1=CC=CC=C1CNC(=O)COC(=O)C2=C(N=CC=C2)SCC(=O)NCC3=CC=CC=C3OC</smiles> is 2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]thio]-3-pyridinecarboxylic acid [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] ester. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CCCCCC1=CC(=C(C(=C1C(=O)O)[O-])C/C=C(/C)\\CCC=C(C)C)O</smiles> is a dihydroxybenzoate that is the conjugate base of cannabinerolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabinerolic acid.
The molecule <smiles>CC1C2CC(CN2C1=O)SCCN</smiles> is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and methyl groups respectively. It is a beta-lactam, an aliphatic sulfide, an azabicycloalkane and a primary amino compound.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C(O)=O</smiles> is A penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formyl group. It has the role of antibacterial drug. It is a conjugate acid of dicloxacillin(1-). It is also related to or classified as penicillin . It is also related to or classified as dichlorobenzene .
The molecule <smiles>COC(=O)N1CCCC1CO</smiles> is A carbamate ester that is the methyl ester of 2-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has the role of metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as carbamate ester, pyrrolidines.
The molecule <smiles>CC(C)OC(=O)C1=CC2=C(N1CC(=O)N(CC3=CC=CC=C3)C4=CC=CC=C4)C=CN2C</smiles> is 1-methyl-4-[2-oxo-2-(N-(phenylmethyl)anilino)ethyl]-5-pyrrolo[3,2-b]pyrrolecarboxylic acid propan-2-yl ester. It is also related to or classified as tertiary carboxamide . It is also related to or classified as isopropyl ester .
The molecule <smiles>C1CC(N(C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O</smiles> is a proline derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is a C-nitro compound, a member of pyrrolidines and a proline derivative.
The molecule <smiles>CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C</smiles> is a retinal which contains an additional double bond between the 3 and 4 positions of the six-membered ring, and in which all of the double bonds in the side chain have the E-configuration.
The molecule <smiles>COC(=O)C1CNC(CO)C1</smiles> is the methyl ester of 5-(hydroxymethyl)pyrrolidine-3-carboxylic acid. It has the role of metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as methyl ester . It is also related to or classified as pyrrolidines, secondary amino compound, beta-amino acid ester.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C)=C2</smiles> is pentalenene. It is also related to or classified as sesquiterpene . It is also related to or classified as ortho-fused tricyclic hydrocarbon.
The molecule <smiles>CC(C)(C)C1=CSC(=N1)NNC(=O)C2=CC=C(C=C2)Cl</smiles> is N'-(4-tert-butyl-2-thiazolyl)-4-chlorobenzohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O</smiles> is a tetrahydroxyflavone having the hydroxy groups are located at positions 3', 4', 5 and 7 as well as an additional methyl substituent at position 3. It is a tetrahydroxyflavone and a 3'-hydroxyflavonoid.
The molecule <smiles>OC(=O)C(CC[C@H](N)C(O)=O)C(N)C(O)=O</smiles> is Tabtoxin biosynthesis intermediate 3. It is also related to or classified as L-alpha-amino acid .
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a nucleotide-sugar oxoanion that is the dianion of dTDP-alpha-D-glucose arising from deprotonation of both OH groups of the diphosphate. It has a role as a human metabolite. It is a conjugate base of a dTDP-alpha-D-glucose.
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]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]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]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a chain 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) respectively an alpha-D-mannosyl-(1->2)-alpha-D-mannose unit and an alpha-D-mannose residue, and to the beta-D-mannose residue is linked another alpha-D-mannosyl-(1->2)-alpha-D-mannose unit. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of 15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of 15-methylhexadecasphinganine. It is also related to or classified as sphingoid base(1+) .