mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)F</smiles> is a 5-fluorouridine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)NC(=O)C)O)NC(=O)C</smiles> is a GDP-hexose having 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose as the hexose component. It has a role as a bacterial metabolite. It derives from a bacillosamine. It is a conjugate acid of a GDP-N,N'-diacetylbacillosamine(2-).
The molecule <smiles>O=C(NCCC(=O)O)C1=CC=C(OCC[C@@H](C(=O)O)C)C=C1</smiles> is Sporovexin C. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4R,7R,8R)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)O[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C[C@H]2CN=C(N2)N)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC3=CC=CC=C3)NC)C</smiles> is a cyclodepsipeptide that is isolated from the previously unculturable bacterial species Eleftheria terrae and is active against gram-positive bacteria. It has a role as an antibacterial agent. It is a peptide antibiotic, a cyclodepsipeptide and a macrocycle.
The molecule <smiles>C1=CC(=CC=C1CC(C([O-])=O)=O)N</smiles> is A 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-(4-aminophenyl)pyruvic acid. Major species at pH 7.3. Its functional parent is pyruvate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C</smiles> is a steroid sulfate oxoanion that is the conjugate base of 5alpha-dihydrotestosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 5alpha-dihydrotestosterone sulfate.
The molecule <smiles>CC[C@H](C)/C=C(\\C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)C)C2=CO1)C)Cl</smiles> is an azaphilone that is 6,6a-dihydro-8H-furo[2,3-h]isochromen-6,8(6aH)-dione substituted by an acetyl group at position 9, a chloro group a position 5, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 3 and a methyl group at position 6a. Isolated from Chaetomium cupreum, it exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, a methyl ketone, an organic heterotricyclic compound and an organochlorine compound.
The molecule <smiles>O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O</smiles> is altraric acid of L-configuration. It has the role of bacterial metabolite. It is a conjugate acid of L-altrarate(1-). It is also related to or classified as altraric acid.
The molecule <smiles>S(NC(=O)N1C(N(C(=N1)OC)C)=O)(C2=C(SC=C2C(=O)O)C)(=O)=O</smiles> is an N-sulfonylurea in which the sulfur atom is attached to a 4-carboxy-2-methylthiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a metabolite of the herbicide, thiencarbazone-methyl. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor. It has the role of herbicide. It has the role of metabolite. It has the role of agrochemical. It is also related to or classified as ether .   It is also related to or classified as N-sulfonylurea . It is also related to or classified as triazoles, thiophenecarboxylic acid.
The molecule <smiles>C1=C[C@H](C=C[C@]1(C([O-])=O)CC(C(=O)[O-])=O)[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as dicarboxylic acid anion.
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)C(=O)NC(C)C</smiles> is (4R,7S,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@@H]5O)CO)O)O)CO)CO)O)O)O)O</smiles> is a branched pentasaccharide consisting of alpha-L-rhamnose, beta-D-glucose and two alpha-D-glucose residues in (1->3), (1->4) and (1->2) sequence, to the non-reducing-end glucose residue of which is also linked (1->3) an alpha-L-rhamnose residue.
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is a dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7. It has a role as an anti-inflammatory agent, an antineoplastic agent, an antioxidant, a hepatoprotective agent, an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor and a plant metabolite. It is a dihydroxyflavone and a 7-hydroxyflavonol.
The molecule <smiles>C([NH3+])P(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the conjugate base of aminomethylphosphonic acid, obtained by deprotonation of the phosphonic acid group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an (aminomethyl)phosphonic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5R,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-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-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Oc1ccc(cc1)[N+]([O-])=O</smiles> is A member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of 4-nitrophenolate. It is also related to or classified as 4-nitrophenols.
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)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2R)-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-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H]([C@H]([C@@H]([C@H](C([O-])=O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)CO</smiles> is A gluconate that is the conjugate base of lactobionic acid arising from the deprotonation of the carboxy group. It is also related to or classified as gluconates.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl</smiles> is a cyclic sulfite ester that is 1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide substituted by chloro groups at positions 6, 7, 8, 9, 10 and 10. It has a role as a GABA-gated chloride channel antagonist, an acaricide, an agrochemical and a persistent organic pollutant. It is a cyclodiene organochlorine insecticide and a cyclic sulfite ester.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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)O)O)O)NC(=O)C)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO[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)O)O)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)CO)O)O</smiles> is an amino oligosaccharide that is a dodecasaccharide derivative consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C</smiles> is A non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group the primary amino group and by a 2-(2,6-dichlorophenyl)-6-quinolyl group at position 3.  It is also related to or classified as dichlorobenzene . It is also related to or classified as methyl ester . It is also related to or classified as carbamate ester, quinolines, non-proteinogenic amino acid derivative.
The molecule <smiles>C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O[C@H](OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O</smiles> is A 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has R-configuration. It has the role of proherbicide. It is also related to or classified as 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate .
The molecule <smiles>O1C(C(OC(=O)/C=C/C2=CC(OC)=C(O)C(OC)=C2)C(O)C(O)C1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)COC6OC(C(O)C(O)C6O)CO</smiles> is Peonidin 3-(4-sinapoylgentiobioside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1</smiles> is A hydroxybenzoyl-CoA that is the S-(4-hydroxybenzoyl) derivative of coenzyme A. Its functional parent is benzoyl-CoA. Its functional parent is 4-hydroxybenzoic acid. It is a conjugate acid of 4-hydroxybenzoyl-CoA(4-). It is also related to or classified as hydroxybenzoyl-CoA.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B1. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B1.
The molecule <smiles>C1CNCCN1.C(CCC(=O)O)CC(=O)O</smiles> is a piperazinium salt obtained by combining equimolar amounts of piperazine and adipic acid. It has a role as an anthelminthic drug and an antinematodal drug. It contains an adipate(2-) and a piperazinium(2+).
The molecule <smiles>O([C@@]1([C@@](O)([C@](O)([C@](O[C@]1(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[H])(CO)[H])[H])[H])[H])[C@@]5(O[C@]([C@@]([C@]([C@]5(O)[H])(O)[H])(O)[H])(C)[H])[H]</smiles> is Quercetin 3-neohesperidoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH+]=CN</smiles> is conjugate base of N-formimidoyl-L-glutamic acid having both carboxy groups in anionic form and the imine nitrogen protonated. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of a N-formimidoyl-L-glutamic acid.
The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)O)OC</smiles> is the conjugate acid of (R)-reticuline; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-reticuline.
The molecule <smiles>C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O</smiles> is a beta-D-glucoside compound having a phosphate group at the 6-position and a 4-hydroxyphenyl substituent at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a hydroquinone O-beta-D-glucopyranoside, a D-glucopyranose 6-phosphate and a D-glucose 6-phosphate. It is a conjugate acid of an arbutin 6-phosphate(2-).
The molecule <smiles>COC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)OC(C)(C)C</smiles> is A phenylalanine derivative that is methyl 4-nitrophenylalaninate substituted by a tert-butoxycarbonyl group at the amino nitrogen. Its functional parent is tert-butanol. Its functional parent is 4-nitrophenylalanine.   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as carbamate ester, phenylalanine derivative.
The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)CC[C@@H]([C@H]4C2)O)C([C@]15N([C@H]6[C@@H](O)CCC([C@H]6C5)=O)C3=O)=O</smiles> is Epicoccin T.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>C1(=C(C=C2C(=C1)C[C@](C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> is A piperidinium ion resulting from the protonation of the amino group of (R)-donepezil. It is a conjugate acid of (R)-donepezil. It is also related to or classified as piperidinium ion.
The molecule <smiles>[H][C@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O</smiles> is A 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has S configuration. It is also related to or classified as 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one .
The molecule <smiles>OC1C(C(CCCCCCCC(OC)=O)C(=O)C1)/C=C/C=O</smiles> is methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C[C@H](CC[C@@H]([C@@H](C)CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 27 and has S-configuration at position 25. It has a role as a human xenobiotic metabolite. It is an oxysterol, a cholestanoid, a 3beta-sterol, a 24-hydroxy steroid, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
The molecule <smiles>C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is d-glucosamine deoxygenated at C-6. Its functional parent is D-glucosamine. It is also related to or classified as dideoxyhexose derivative.
The molecule <smiles>C/C(=C/[O-])/C(=C/C(=O)C(=O)O)/O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid. It is a conjugate base of a 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid.
The molecule <smiles>C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/C)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@H]([C@H](O2)C)C)OC(=O)/C=C/C(=O)O)O)O)OC)/C</smiles> is a macrolide consisting resulting from the formal lactonisation of the carboxy group of (2E,4E,6R,7S,8S,10E,12E,14S,15R,16S,17R,18S)-18-[(2R,4R,5S,6R)-4-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2-hydroxy-5,6-dimethyltetrahydro-2H-pyran-2-yl]-7,15,17-trihydroxy-14-methoxy-2,4,6,8,10,16-hexamethylnonadeca-2,4,10,12-tetraenoic acid with the hydroxy group at position 15. It is active against SV40 tumour cells, and inhibits the growth of solid tumour-derived cell lines such as DLD-1 human colon cancer cells with increased cells in G1 and S phases. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a macrolide, a cyclic hemiketal, a member of oxanes, a secondary alcohol, an enoate ester, an alpha,beta-unsaturated monocarboxylic acid and an ether.
The molecule <smiles>CCC(=O)N1C[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,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-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>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C=CC=CC1)CCNC(C(C)=O)C</smiles> is A methyl ketone that is 2-phenylethan-1-amine in which one of the hydrogen's of the amino group is substituted by a 3-oxobutan-2-yl group. It is a volatile organic compound produced by the skin bacterium, S.schleiferi. It has the role of antibacterial agent. It has the role of bacterial metabolite. It is also related to or classified as volatile organic compound, benzenes, secondary amino compound, methyl ketone.
The molecule <smiles>CC(=O)CC1=CC(=CC(=O)O1)O</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one which is substituted at positions 4 and 6 by hydroxy and acetonyl groups, respectively. It has a role as a fungal metabolite. It is a member of 2-pyranones and a ketone.
The molecule <smiles>O=[Os](=O)(=O)=O</smiles> is an osmium coordination entity consisting of four oxygen atoms bound to a central osmium atom via covalent double bonds. It has a role as an oxidising agent, a poison, a fixative and a histological dye.
The molecule <smiles>OP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is an aryl phosphate resulting from the mono-esterification of phosphoric acid with 4-nitrophenol. It has the role of mouse metabolite. Its functional parent is 4-nitrophenol. It is a conjugate acid of 4-nitrophenyl phosphate(2-). It is also related to or classified as aryl phosphate.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(4S,7R,8R)-5-[(2,5-difluorophenyl)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]-3-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-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=C1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO</smiles> is published in DOI:10.1021/ja01590a031. Its functional parent is D-glucono-1,5-lactone. It is also related to or classified as disaccharide .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,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]benzamide. 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](CC[C@]2([C@H]1CC(=O)C3=C2C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C)C)O</smiles> is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a hydroxy group at position 3, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic, anticholinergic and antiserotonergic activities. It has a role as a metabolite, an antineoplastic agent, a cholinergic antagonist and a serotonergic antagonist. It is an 11-oxo steroid, a 7-oxo steroid, a 3alpha-hydroxy steroid, a steroid acid and a monocarboxylic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCC[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 a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z)-3-hydroxyicosenoic acid It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, a 3-hydroxy fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,11Z)-3-hydroxyicosenoyl-CoA(4-).
The molecule <smiles>Cc1ncsc1CCO</smiles> is A 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is 5-(2-hydroxyethyl)-1,3-thiazole. It is also related to or classified as primary alcohol . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>P(OC[C@@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O)(O)(=O)O</smiles> is A D-galactose 6-phosphate that is beta-D-galactofuranose in which the hydroxy group at position 6 has been converted into the corresponding dihydrogen phosphate derivative. Its functional parent is beta-D-galactofuranose. It is also related to or classified as D-galactose 6-phosphate.
The molecule <smiles>C1(=C(C=C2C(=C1)C[C@](C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC.[Cl-]</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of (R)-donepezil and hydrogen chloride. It is also related to or classified as hydrochloride.
The molecule <smiles>C=12C(=CC(=CC1)OS([O-])(=O)=O)SC(=N2)C3=N[C@@H](CS3)C(=O)[O-]</smiles> is an  aryl sulfate oxoanion that is the enantiomer of firefly D-sulfoluciferin(2-); major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>COC1OC[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the methyl glycoside of L-xylopyranose. Its functional parent is L-xylopyranose. It is also related to or classified as methyl glycoside, monosaccharide derivative.
The molecule <smiles>C(=O)O</smiles> is the simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as an antibacterial agent, a protic solvent, a metabolite, a solvent and an astringent. It is a conjugate acid of a formate.
The molecule <smiles>COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O</smiles> is the (-)-enantiomer of medicarpin. It has a role as a plant metabolite. It is an enantiomer of a (+)-medicarpin.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5S,6S,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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.