mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)[NH3+])OS(=O)(=O)[O-])O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)[O-])O)Cl)[O-])OC2=C(C=C1C=C2)Cl</smiles> is an organic anion obtained by deprotonation of the carboxy, sulfo and one of the hydroxy groups as well as protonation of the amino group of A47934; major species at pH 7.3. It is a conjugate base of an A47934.
The molecule <smiles>C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=CC(=C(C=C4)Cl)[N+](=O)[O-]</smiles> is 2-phenyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid [2-(4-chloro-3-nitroanilino)-2-oxoethyl] ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>CN=C(N)NCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is the zwitterion obtained from N(omega)-methyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a member of guanidines and an amino acid zwitterion. It is a conjugate base of a (2S)-2-ammonio-5-{[iminio(methylamino)methyl]amino}pentanoate. It is a tautomer of a N(omega)-methyl-L-arginine.
The molecule <smiles>C=CCNC(=S)N</smiles> is a thiourea with a prop-2-enyl group attached to one of the amines. It has a role as a metabolite. It derives from a thiourea.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C</smiles> is a sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and Calea rotundifolia and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as an antineoplastic agent and a metabolite. It is a sesquiterpene lactone, an epoxide and an enoate ester. It derives from a tiglic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCC=COC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl group is specified as octadec-1-enyl. It is a tautomer of a 1-(octadec-1-enyl)-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC[NH2+]CC</smiles> is A secondary aliphatic ammonium ion resulting from the protonation of the amino group of diethylamine. It is a conjugate acid of diethylamine. It is also related to or classified as secondary aliphatic ammonium ion .
The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-oxoprostaglandin E1.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCC([O-])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3S)-hydroxyadipyl-CoA. Its functional parent is oxoacid. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>C1=CC(=CNN2C=NC3=C(C2=O)C(=CS3)C4=CC=C(C=C4)Cl)C(=O)C(=C1)[N+](=O)[O-]</smiles> is 5-(4-chlorophenyl)-3-[(5-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-4-thieno[2,3-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=CC=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of naphthalene blue black CS (acid form) with two equivalents of sodium hydroxide. Used for staining fibrin. It has a role as a histological dye and a fluorochrome. It contains a 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.
The molecule <smiles>CC(C[N+](C)(C)C)OC(=O)N</smiles> is the carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a quaternary ammonium ion and a carbamate ester.
The molecule <smiles>CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O</smiles> is a tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively. It is a member of monochlorobenzenes, a member of triazoles and a tertiary alcohol.
The molecule <smiles>C1=CC=C(C=C1)NC(=O)C=CC2=CC(=CC=C2)C(=O)NO</smiles> is 3-(3-anilino-3-oxoprop-1-enyl)-N-hydroxybenzamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>[C@]123[C@@]([C@]4(CC[C@]5([C@]([C@@]4(C[C@H]1O2)[H])(CC[C@@]5([C@H](C)[C@@]6(OC(=O)C(=C(C6)C)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[H])O)[H])C)[H])(C(=O)C=C[C@@H]3O)C</smiles> is 17alpha-sitoindoside IX.  It is also related to or classified as delta-lactone . It is also related to or classified as beta-D-glucoside .  It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as epoxy steroid, 17alpha-hydroxy steroid, ergostanoid, 4-hydroxy steroid, monosaccharide derivative, withanolide saponin.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C=C2C(=O)N=C(S2)NC3=CC=C(C=C3)O</smiles> is 2-(4-hydroxyanilino)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-thiazolone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1C[C@@H]2COC(=O)CCC=CC[C@H](C(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl</smiles> is LSM-36778. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)OCC(=O)NC2=C(C=C(C=N2)Cl)Cl</smiles> is 3-(4-methylphenyl)sulfonylpropanoic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester. It is also related to or classified as sulfonic acid derivative.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OCCCCCN)C)O)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)C(=O)O)O)O)O)O)O)O)O)O</smiles> is a linear tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl-(1->2)-alpha-L-rhamnosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside.
The molecule <smiles>C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.[Na+].[Na+]</smiles> is an organic sodium salt that is the heptahydrate form of pemetrexed disodium. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antimetabolite, an antineoplastic agent, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an EC 2.1.1.45 (thymidylate synthase) inhibitor and an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains a pemetrexed disodium.
The molecule <smiles>CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)O[C@]5([C@H](C=CC(=O)C5=C4O)O)C)O)O)C(=C6C(=O)C=C[C@@H]([C@@]6(O2)C)O)O</smiles> is a biaryl that is 5,5',10a,10a'-tetrahydro-9H,9'H-2,2'-bixanthene-9,9'-dione substituted by hydroxy groups at positions 1, 1', 5, 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of xanthones, a polyphenol, a biaryl and a polyketide.
The molecule <smiles>CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=CC=C2</smiles> is LSM-36776. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=CCSC1=NC2=C(C=CS2)C3=NC(=O)CN31</smiles> is LSM-16912. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CC)(CCC)(C)C</smiles> is an alkane that is hexane in which the two methylene hydrogens at position 3 have been replaced by methyl groups. It is also related to or classified as alkane .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-proline acid with the amino group of L-cysteine. Its functional parent is L-proline. Its functional parent is L-cysteine. It is also related to or classified as dipeptide .
The molecule <smiles>CC(=C)[C@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)O</smiles> is an extended flavonoid that is 3',4'-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 7 and a 2-hydroxy-3-methyl-3-butenyl moiety at position 8 (the 2S stereoisomer). Isolated from the stem barks of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, a member of benzodioxoles, a dimethoxyflavanone and a secondary alcohol.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2</smiles> is a monocarboxylic acid amide that results from the formal condensation of the carboxylic acid group of biotin with the N(6)-amino group of L-lysine. It has a role as a mouse metabolite. It is an azabicycloalkane, a thiabicycloalkane, a member of ureas, a monocarboxylic acid amide, a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It derives from a biotin.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O</smiles> is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 3, 4, 5 and 6 as well as a diphospho group at position 1. It derives from a myo-inositol.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin. It has the role of antioxidant. It has the role of metabolite. Its functional parent is esculetin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as hydroxycoumarin.
The molecule <smiles>CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCC3=CN=CC=C3</smiles> is 5-(4-methylphenyl)-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C12C(C3CCC4C(C3CC1)CCC4C(C)C5OC(=O)C(=C(C5)C)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)CCCC2</smiles> is sterol 27-beta-D-glucosides. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
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](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an antigen. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[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 tetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (S)-3-hydroxybutanoyl-CoA.
The molecule <smiles>CCN\\1C2=CC=CC=C2O/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC.[I-]</smiles> is a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a member of 1,3-benzoxazoles. It contains a C3-oxacyanine cation.
The molecule <smiles>C(CCC=O)C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N</smiles> is a leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding aldehyde It is a L-cysteine thioether, an amino dicarboxylic acid, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and an aldehyde. It derives from a leukotriene E4. It is a conjugate acid of a 20-oxoleukotriene E4(1-).
The molecule <smiles>CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42</smiles> is a dibenzoazepine (specifically 1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine) methyl-substituted on N-2. Closely related to (and now mostly superseded by) the tetracyclic antidepressant mirtazapinean, it is an atypical antidepressant used in the treatment of depression throughout Europe and elsewhere. It has a role as an antidepressant, a histamine agonist, a sedative, an alpha-adrenergic antagonist, an adrenergic uptake inhibitor, a serotonergic antagonist, a H1-receptor antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CO</smiles> is a 19-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid and an androstanoid. It has a role as a mouse metabolite.
The molecule <smiles>C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O</smiles> is an organofluorine compound that is beta-L-fucose in which the hydroxy group at position 2 is replaced by fluorine. Its functional parent is beta-L-fucose. It is also related to or classified as organofluorine compound .
The molecule <smiles>CCC[N+](CC)(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2</smiles> is a carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@@H](CCCCCCCC(=O)O)OO</smiles> is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has R-configuration at the chiral centre. It is a conjugate acid of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate. It is an enantiomer of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic 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]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O)O)[C@H](CO)OP(=O)(O)OCCN)O)O)CO)O)O</smiles> is a branched amino tetrasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-6), with linkages as shown. It is an amino tetrasaccharide and an oligosaccharide phosphate.
The molecule <smiles>CCCC[NH+]1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C</smiles> is the (S)-(-)-enantiomer of bupivacaine(1+). It is a conjugate acid of a levobupivacaine. It is an enantiomer of a dextrobupivacaine(1+).
The molecule <smiles>C(C(C(C)C)Cl)(=O)C=1C=CC(=CC1)C(C)C</smiles> is an aromatic ketone that is 1-(4-isopropylphenyl)-3-methyl-1-butanone in which one of the methylene hydrogens adjacent to the keto group has been replaced by a chloro group. It is also related to or classified as alpha-chloroketone, aromatic ketone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is (3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC(=O)NC1=C(C(=C(S1)C(=O)N(CC)CC)C)C(=O)OC</smiles> is 5-[diethylamino(oxo)methyl]-4-methyl-2-(1-oxopentylamino)-3-thiophenecarboxylic acid methyl ester. It is also related to or classified as thiophenes, aromatic amide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CC/C=C/CCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl (hexadecanoyl) and (9E,13E)-octadeca-9,13-dienoyl respectively.
The molecule <smiles>C1=C(NC=N1)[C@@H]([C@@H](COP(=O)(O)O)O)O</smiles> is a member of sn-glycerol 3-phosphates and a member of imidazoles. It has a role as an Escherichia coli metabolite. It derives from a glycerol. It is a conjugate acid of a D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate(2-).
The molecule <smiles>CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(C)C)\\C)\\C)/C)/C)C</smiles> is an acyclic carotene having the structure of psi,psi-carotene shortened by the formal removal of a prenyl group from each end of the molecule.
The molecule <smiles>[C@H]([C@@]1(O)CC[C@]2([C@@]3(C[C@H]([C@]4(CC=CC(=O)[C@@]4([C@]3(CC[C@@]21C)[H])C)O)O)[H])[H])([C@@]5(OC(C(=C(C5)C)CO)=O)[H])C</smiles> is 5alpha,6beta,17alpha,27-tetrahydroxywithanolide. It is also related to or classified as primary alcohol . It is also related to or classified as delta-lactone . It is also related to or classified as 27-hydroxysterols .  It is also related to or classified as secondary alcohol .    It is also related to or classified as enone . It is also related to or classified as 17alpha-hydroxy steroid, 6beta-hydroxy steroid, 27-hydroxy steroid, 5alpha-hydroxy steroid.
The molecule <smiles>COC(O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl</smiles> is 3-[2-(2,6-dichlorophenyl)-6-quinolyl]-1-hydroxy-1-methoxypropan-2-yl 2,6-dichlorobenzoate. It is also related to or classified as dichlorobenzene .   It is also related to or classified as hemiacetal . It is also related to or classified as quinolines, benzoate ester.
The molecule <smiles>c1cc[nH]c1</smiles> is A tautomer of pyrrole that has the double bonds at positions 2 and 4. It is also related to or classified as secondary amine . It is also related to or classified as pyrrole .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)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)C)O)O)O)NC(=O)C)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide comprising two fucosyl residues, three galactose residues and two N-acetylglucosamine residues, with a glucose residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)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[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)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)O)O)NC(=O)C)O)O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with an unspecified configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O</smiles> is a methyl glycoside that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by a methyl group. It is a xylose derivative and a methyl glycoside. It derives from a beta-D-xylose.
The molecule <smiles>C1C(C(C(O1)O)O)O</smiles> is A triol consisting of tetrahydrofuran with three hydroxy substituents located at position 2, 3 and 4.   It is also related to or classified as lactol . It is also related to or classified as oxolanes, triol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-42:2 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-42:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid.
The molecule <smiles>Oc1ccc(cc1)\C=C\c1cc(O)cc(O)c1</smiles> is A resveratrol in which the double bond has E configuration. It has the role of quorum sensing inhibitor. It has the role of antioxidant. It has the role of phytoalexin. It has the role of radical scavenger. It has the role of plant metabolite. It is also related to or classified as resveratrol .
The molecule <smiles>CCC1=CC=C(C=C1)N(CC)C2=[NH+]C=NC3=C2NC=N3</smiles> is LSM-18554. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC=C2CC(C(=O)O)N</smiles> is a tryptophan derivative having a chloro substituent at the 7-position of the indole ring. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid, a chloroindole and an organochlorine compound.
The molecule <smiles>C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6</smiles> is a dicarboximide having an endo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It has a role as an axin stabilizer and a Wnt signalling inhibitor. It is a dicarboximide, a bridged compound, a member of quinolines and a member of benzamides.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the threonine portion has L-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a N-(adenosin-N(6)-ylcarbonyl)threonine and a L-threonine derivative. It derives from an adenosine. It is a conjugate acid of a N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonate.
The molecule <smiles>C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C</smiles> is a carbamate ester resulting from the formal condensation of both carboxy groups of hexane-1,6-diylbis(methylcarbamic acid) with the hydroxy group of 3-hydroxy-1-methylpyridinium. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a muscarinic agonist. It is a pyridinium ion and a carbamate ester.