mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC/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)/CCC=C(C)C)NC(=O)C)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)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)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)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)NC(=O)C</smiles> is a polyprenyl glycosyl phosphate consisting of the hexasaccharide [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of an [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-).
The molecule <smiles>C1CC2=C(C1)SC3=NC=NC(=C23)NC4=CC=NC=C4</smiles> is N-pyridin-4-yl-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-amine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CN(C)CCN1C(=O)C2=C(C3=CC=CC=C3S2)N=C1SCC(=O)NC4=CC(=CC=C4)OC</smiles> is 2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]thio]-N-(3-methoxyphenyl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as palmitoyl and oleoyl respectively (the R-stereoisomer). It is a 1-oleoyl-3-palmitoylglycerol, a 1,3-diacyl-sn-glycerol and a diacylglycerol 34:1.
The molecule <smiles>CCC(C1=NN=NN1C2CCCC2)N3CCN(CC3)C(=O)C4=CC=CO4</smiles> is [4-[1-(1-cyclopentyl-5-tetrazolyl)propyl]-1-piperazinyl]-(2-furanyl)methanone. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CC1=C2C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C</smiles> is a homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CCC4)C=C3</smiles> is the 2,3-dihydro-1H-inden-5-yl ester of the active enantiomer of candoxatrilat. Candoxatril is an orally active prodrug of candoxatrilat, a potent neutral endopeptidase (NEP, neprilysin) inhibitor used in the treatment of chronic heart failure. It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a monocarboxylic acid, a dicarboxylic acid monoester and a monocarboxylic acid amide. It derives from an indan-5-ol and a candoxatrilat.
The molecule <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@@H](O)[C@H]1CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO</smiles> is an amino tetrasaccharide that is beta-D-Galp-beta-D-GalpNAc-D-Glcp in which the acetaminogalactosyl group has undergone formal glycosylation at position 6 by a beta-D-acetaminogalactopyranosyl group. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O)CC3C=C2C(=O)C5=C1C=C(O)C=C5O)C(=O)O</smiles> is 11-O-demethyl-6-deoxypradinone I. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)NC(CC(=O)[O-])C(=O)[O-]</smiles> is conjugate base of (N(omega)-L-arginino)succinic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (N(omega)-L-arginino)succinic acid.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@H](C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an 11-HETE in which the chiral centre at position 11 has S-configuration. It has a role as a mouse metabolite. It is a conjugate acid of an 11(S)-HETE(1-). It is an enantiomer of an 11(R)-HETE.
The molecule <smiles>O(C[C@@H](COC(CCCCCCCC=CCCCCCC)=O)OC(CCCCCCCC=CCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O</smiles> is A CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as hexadec-9-enoyl. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as CDP-diacylglycerol .
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)O)O)OP(=O)(O)OCCN)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-3), with linkages as shown. It is an oligosaccharide phosphate and an amino tetrasaccharide.
The molecule <smiles>[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(cc3oc3cc(ccc13)=[N+](C)C)N(C)C)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2</smiles> is A tetramethylrhodium dye conjugated to the bicyclic peptide phalloidin via a thiourea linkage. It has the role of fluorochrome. Its functional parent is tetramethylrhodamine. Its functional parent is phalloidin. It is also related to or classified as xanthene dye.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a 3-oxo-5alpha- steroid that is 5alpha-cholestane substituted by an oxo group at position 3. It has a role as a mammalian metabolite. It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCOCC3</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)O)O)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of 2-deoxy-alpha-L-fucosylaclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 2-deoxy-alpha-L-fucosylaclacinomycin S.
The molecule <smiles>CN1C(=O)N(C(=O)S1)CC2=CC=CC=C2</smiles> is a member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a methyl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta). An experimental compound which was being developed for the potential treatment of Alzheimer's disease. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, a neuroprotective agent and an anti-inflammatory agent. It is a thiadiazolidine and a member of benzenes.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)O)O)OC(=O)C=C(C)C)O)C=CC=C3O</smiles> is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC[C@H]2OC(O)[C@H](O)[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)[C@@H]2O)CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[C@H]4O)CO</smiles> is A glucooligosaccharide consisting of five beta-D-glucosyl residues and a D-glucosyl resicuejoined in sequence by (1->6), (1->6), (1->3), (1->6), and (1->6) glycosidic bonds in which the hydroxy group at position 3 of the terminal residue (bearing the anomeric hydroxy group) has been glycosylated by a beta-D-glucosyl group. It is also related to or classified as beta-D-glucoside . It is also related to or classified as glucooligosaccharide, heptasaccharide.
The molecule <smiles>C(/C=C(/CCC=C(C)C)\C)C\C(\C)=C\CC\C(\C)=C\CC/C(/C)=C/CC\C(=C\CO)\C</smiles> is A long-chain primary fatty alcohol that is the all-trans-isomer of hexaprenol.  It is also related to or classified as long-chain primary fatty alcohol . It is also related to or classified as hexaprenols.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N)O</smiles> is a dipeptide composed of L-threonine and L-tryptophan joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-tryptophan.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 4-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1ccc(cc1)C(=O)NCC(O)=O</smiles> is an N-acylglycine that is the 4-amino derivative of hippuric acid; used as a diagnostic agent in the measurement of renal plasma flow. It has the role of Daphnia magna metabolite. It is a conjugate acid of p-aminohippurate. It is also related to or classified as N-acylglycine .
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O</smiles> is an organic heterotetracyclic compound that is podophyllotoxin in which the methyl ether group at position 4 of the trimethoxyphenyl group has been cleaved to afford the corresponding phenol. It has a role as a metabolite. It is a furonaphthodioxole, an organic heterotetracyclic compound and a member of phenols.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4R,7S,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-hexadecyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-hexadecyl-sn-glycerol 3-phosphate.
The molecule <smiles>O=C1O[C@]2([C@@H](O[C@@H]3O[C@H]([C@H](O)[C@H]([C@@H]3NC)O)CO)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@H]([C@@H]4N=C(N)N)O)O[C@@H]2C)[C@@H](N1)O</smiles> is Rhodostreptomycin A. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NO3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide. 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)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> is N-[(5R,6R,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.O=[Mo+2]=O</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of Mo(VI)-molybdopterin guanine dinucleotide. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a Mo(VI)-molybdopterin guanine dinucleotide.
The molecule <smiles>CC/C=C\\C[C@H]1[C@@H](CCC1=O)CC(=O)[O-]</smiles> is a jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-jasmonic acid; major species at pH 7.3. It is a conjugate base of a (+)-jasmonic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=C(C(=O)O)Cl</smiles> is a chlorocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by chlorine. It has a role as a metabolite. It is a chlorocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of a 2-chloroacrylate.
The molecule <smiles>C(/C=C(/CC\C=C(\CC/C=C(\C)/CCC=C(C)C)/C)\C)C\C(\C)=C\CC\C(\C)=C\CC/C(/C)=C/CC\C(=C\CO)\C</smiles> is an ultra long-chain primary fatty alcohol that is the all-trans-isomer of octaprenol. It is also related to or classified as ultra-long-chain primary fatty alcohol . It is also related to or classified as octaprenols.
The molecule <smiles>C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Br)CSC(=N)N</smiles> is carbamimidothioic acid [3-(4-bromophenyl)-1-phenyl-4-pyrazolyl]methyl ester. It is also related to or classified as pyrazoles, ring assembly.
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](O[C@@H]([C@H]3O)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino tetrasaccharide that is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc in which the hydroxy group at position 6 of the acetamidoglucosyl group has been glycosylated by a 2-acetamido-beta-D-galactopyranosyl group. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C(=C(C=2OC(=C(C(C2C1O)=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C(=C5)O)O)O)OC</smiles> is 7-O-methoxy gossypetin 3-O-rutinoside. It is also related to or classified as monomethoxyflavone . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as disaccharide derivative.
The molecule <smiles>[C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCCCCCCCC)=O</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and tetradecanoyl respectively. Its functional parent is tetradecanoic acid. It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C1=CC=C(C=C1)CNC2=NC=NC3=CC=CC=C32</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a benzylnitrilo group at position 4. It is a member of quinazolines, a secondary amino compound and a member of benzenes.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)COS(=O)(=O)O)[C@H](O)[C@H]1NC(=O)C)COS(=O)(=O)O)[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@@H]([C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@@H](NC(=O)C)CO)[C@H](O)COS(=O)(=O)O</smiles> is an amino pentasaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-D-glucitol which has been glycosylated at positions 3 and 4 by 6-deoxy-alpha-L-galactopyranosyl and 6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl groups, respectively. It is also related to or classified as acetamides, oligosaccharide sulfate, amino pentasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O</smiles> is a fatty amide resulting from the formal condensation of the carboxy group of hexadecanoic acid with the amino group of dopamine. It is present as an endogenous compound in the mammalian brain. It is a monocarboxylic acid amide, a fatty amide and a member of catechols. It derives from a hexadecanoic acid and a dopamine.
The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=C(C(=CC=C2)O)OC)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C=C5)O)OC</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a furofuran, a dimethoxybenzene, a member of phenols and a primary alcohol.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CC#C</smiles> is A monocarboxylic acid consisting of acetylene carrying a carboxymethyl group. It is a conjugate acid of 3-butynoate.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@H](C(=O)[O-])O</smiles> is an optically active form of lactate having (R)-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-lactic acid. It is an enantiomer of a (S)-lactate.
The molecule <smiles>[O-]C(=O)CC#C</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-butynoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=C(NC=N1)C[C@@H](C=O)[NH3+]</smiles> is an organic cation that is the conjugate acid of L-histidinal, arising from protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a L-histidinal.
The molecule <smiles>CC(CNC(=O)C1=CC(=CN=C1)O)NC(=O)C2=CC(=CN=C2)O</smiles> is 5-hydroxy-N-[2-[[(5-hydroxy-3-pyridinyl)-oxomethyl]amino]propyl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCC/C=C/C(=O)[O-]</smiles> is an unsaturated fatty acid anion that is the conjugate base of trans-2-dodecenoic acid obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an unsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a trans-2-dodecenoic acid.
The molecule <smiles>C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCO)CCO</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine that is anandamide in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine and an endocannabinoid. It derives from an anandamide and a 20-HETE.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(5S,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-chlorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C(COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion resulting the from removal of two protons from the phosphate group of 1-C-(indol-3-yl)glycerol 3-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-C-(indol-3-yl)glycerol 3-phosphate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CC3</smiles> is N-[(4R,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-(dimethylamino)acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion that is the dianion of D-fructofuranose 1-phosphate. It has a role as a fundamental metabolite. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a D-fructofuranose 1-phosphate.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F</smiles> is N-[(4S,7R,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@@H]1[C@H](OC(O)[C@H](O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding beta-D-glucopyranoside and alpha-D-glucopyranoside, respectively.  It is also related to or classified as alpha-D-glucoside . It is also related to or classified as beta-D-glucoside . It is also related to or classified as glucotriose.