mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is the five-membered ring form of D-fructose 6-phosphate. It is a conjugate acid of D-fructofuranose 6-phosphate(2-). It is also related to or classified as D-fructose 6-phosphate.
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)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)N)C(=O)OC</smiles> is a phenylalanine derivative that is methyl 4-aminophenylalaninate substituted by a tert-butoxycarbonyl on the alpha-Nitrogen atom. It is a carbamate ester, an alpha-amino acid ester and a phenylalanine derivative. It derives from a phenylalanine and a tert-butanol.
The molecule <smiles>CC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid in which the oxo group is located at position 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite, a PPARalpha agonist, a PPARgamma agonist, an anti-inflammatory agent and an antineoplastic agent. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoate.
The molecule <smiles>CC1=CN(C(=O)NC1C=2N(C(=O)N=C(N)C2O)[C@@H]3O[C@@H]([C@H](C3)O)COP(O)(=O)O)[C@@H]4O[C@@H]([C@H](C4)O)COP(O)(=O)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as N-glycosyl compound . It is also related to or classified as ring assembly, pyrimidone, aminopyrimidine.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-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>[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@](O)(COC(=O)\C=C(/C)CO)[C@]2([H])CC2=C(COC(=O)CCC(=O)OC)C(=O)O[C@]312</smiles> is chlorajaponilide C. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)C3=CN=CC=C3)[C@@H](C)CO</smiles> is N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CN=CN8)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)C</smiles> is a synthetic 36-amino acid peptide consisting of N-acetyltyrosyl, threonyl, seryl, leucyl, isoleucyl, histidyl, seryl, leucyl, isoleucyl, alpha-glutamyl, alpha-glutamyl, seryl, glutaminyl, asparaginyl, glutaminyl, glutaminyl, alpha-glutamyl, lysyl, asparaginyl, alpha-glutamyl, alpha-glutamyl, alpha-glutamyl, leucyl, leucyl, alpha-glutamyl, leucyl, alpha-aspartyl, lysyl, tryptophyl, alanyl, seryl, leucyl, tryptophyl, asparaginyl, tryptophyl, and phenylalaninamide residues joined in sequence. An HIV fusion inhibitor, it was the first of a novel class of antiretroviral drugs used in combination therapy for the treatment of HIV-1 infection. It interferes with entry of HIV into cells by binding to the gp41 sub-unit of the viral envelope glycoprotein, so inhibiting fusion of viral and cellular membranes. It has a role as a HIV fusion inhibitor.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C</smiles> is an ergostanoid that is (22E)-ergosta-4,6,8(14),22-tetraene substituted by an oxo group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is an ergostanoid and a 3-oxo-Delta(4) steroid.
The molecule <smiles>[H][C@]12C[C@@]1([H])[C@]1(C)C(=O)[C@@]3(O)OC(=O)C(C)=C3[C@@]3([H])[C@]1(O)C2=C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O</smiles> is chlorajaponilide B, (rel)-. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>O(C[C@H]1O[C@H](C[C@@H]1O)N2C(=O)N=C(N)C=C2)P(O[C@@H]3[C@H](O[C@H](C3)N4C(=O)N=C(N)C=C4)COP(=O)(O)O)(=O)O</smiles> is A 5'-phospho-(3'->5')-dinucleotide composed from two dCMP residues. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as 5'-phospho-(3'->5')-dinucleotide.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9S,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-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)NC(=O)C)O</smiles> is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and oleoyl respectively. It derives from a N-acetylsphingosine and an oleic acid.
The molecule <smiles>C=1N=C(N=C(C1)O)N</smiles> is an aminopyrimidine in which the pyrimidine ring bears amino and hydroxy substituents at positions 2 and 4, respectively. It is also related to or classified as pyrimidine nucleobase . It is also related to or classified as pyrimidone, aminopyrimidine.
The molecule <smiles>CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is isoflavone with hydroxy groups at C-7 and C-3' positions and a 2,2-dimethylpyran ring fused to ring B across positions C-4' and C-5'. Isolated from the stem wood of Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as a metabolite, an antimicrobial agent and a radical scavenger.
The molecule <smiles>[H][C@]12OC(=O)C(C)=C1[C@@]1([H])[C@]3(O)C(=C[C@@]4([H])[C@@]5(C)[C@]6([H])C[C@]6([H])[C@@]6(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC7=C(C[C@]56[H])[C@@]14OC7=O)[C@@]1([H])C[C@@]1([H])[C@]3(C)C2=O</smiles> is chlorajaponilide A. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C1(C(C(=NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)N)O)O</smiles> is A nucleoside analogue that is the 5,6-dihydroxy-5,6-dihydro derivative of cytidine. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite. Its functional parent is cytosine. It is also related to or classified as nucleoside analogue.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3R,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]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]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](C(=O)N[C@@H](CO)C(=O)O)N)C(=O)N</smiles> is a dipeptide composed of L-asparagine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-serine.
The molecule <smiles>CC1=C(C(CCC1)(C)C)C=O</smiles> is a monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria. It has a role as a bacterial metabolite.
The molecule <smiles>[H][C@@]12C[C@@H](O)C(=C)[C@H](CCc3ccoc3)[C@@]1(C)CCC[C@]2(C)C(O)=O</smiles> is 7alpha-hydroxylambertianic acid. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>OC(=O)\C=C/c1ccccc1O</smiles> is the cis-isomer of 2-coumaric acid. It is a conjugate acid of cis-2-coumarate. It is also related to or classified as 2-coumaric acid .
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)C(C)(C)O)O</smiles> is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyisobutanoic acid. It is a conjugate acid of a 2-hydroxyisobutanoyl-CoA(4-).
The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(C2)C)=O)O[C@H](CO)[C@H](C1)O</smiles> is A pyrimidine 2'-deoxyribonucleoside having dihydrothymine as the nucleobase. It has the role of Mycoplasma genitalium metabolite. Its functional parent is thymidine. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside.
The molecule <smiles>CC(=O)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C</smiles> is annuionone D. It has the role of metabolite. It is also related to or classified as oxacycle.
The molecule <smiles>N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A dipeptide composed of L-glutamic acid and L-arginine joined by a peptide linkage. Its functional parent is L-glutamic acid. Its functional parent is L-arginine. It is also related to or classified as dipeptide .
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(4-fluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>C1=C(NC=N1)C[C@H](C(=O)[O-])[NH3+]</smiles> is a polar amino acid zwitterion restulting from the transfer of a proton from the carboxy group to the alpha-amino group of D-histidine. The major species at pH 7.3. It is a tautomer of a D-histidine.
The molecule <smiles>C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO</smiles> is dianion of dTDP-L-dihydrostreptose arising from deprotonation of both free diphosphate OH groups. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC1=C(C(=CC(=O)O1)O)C</smiles> is a 2-pyranone in which the hydrogens at positions 4, 5 and 6 of 2H-pyran-2-one are replaced by hydroxy, methyl and heptadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
The molecule <smiles>[C@H]1(CC[C@@H](O1)O)COP(O)(=O)O</smiles> is A 2,3-dideoxyribose phosphate that is the 2,3-dideoxy analogue of beta-D-ribofuranose 5-phosphate. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as 2,3-dideoxyribose phosphate.
The molecule <smiles>CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12</smiles> is loliolide. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>CC(C)C1=C(C(=O)C2=C(C1=O)[C@@H](C=C3[C@@]2(CCCC3(C)C)C)O)OC</smiles> is an abietane diterpenoid that is 5-dehydrohorminone in which the hydroxy group at position 12 is replaced by a methoxy group. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an abietane diterpenoid, an enol ether, a secondary alcohol and a member of p-quinones. It derives from a horminone.
The molecule <smiles>C1=CC(=CC2=C1C=CS2(=O)=O)[N+](=O)[O-]</smiles> is a member of the class of 1-benzothiophenes that is 1-benzothiophene-1,1-dioxide substituted at position 6 by a nitro group. Used as a radiosensitising agent for esophageal squamous cell carcinoma. It has a role as an antineoplastic agent, a STAT3 inhibitor and a radiosensitizing agent. It is a member of 1-benzothiophenes, a C-nitro compound and a sulfone.
The molecule <smiles>C[C@H](O)CC([O-])=O</smiles> is the conjugate base of (S)-3-hydroxybutyric acid. It is also related to or classified as 3-hydroxybutyrate .
The molecule <smiles>O[C@H]1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1</smiles> is brachystemidine D. It has the role of metabolite. It is also related to or classified as pyrroles.
The molecule <smiles>O[C@H](Cc1ccccc1)C([O-])=O</smiles> is A (2R)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (R)-3-phenyllactic acid. It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid anion . It is also related to or classified as 3-phenyllactate .
The molecule <smiles>C/C(=C\\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)[NH2+]C)/CO</smiles> is an organic cation that is the conjugate acid of chanoclavine-I, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a chanoclavine-I.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O</smiles> is a chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'. It has a role as a tyrosine kinase inhibitor, an antioxidant, an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antineoplastic agent.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([H])=O)C)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-methyl-1-oxobut-3-en-2-yl group. It is a conjugate acid of S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-). It is also related to or classified as glutathione derivative.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)[O-])C=O)CO</smiles> is a 3-oxo monocarboxylic acid anion that is the conjugate base of sordaricin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a 3-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a sordaricin.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A ketocholestane that is cholestane which carries an oxo group at position 3. It is also related to or classified as ketocholestane.
The molecule <smiles>COC1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1</smiles> is brachystemidine B. It has the role of metabolite. It is also related to or classified as pyrroles.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)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]methanesulfonamide. 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]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=C(C2)F)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(3,4-difluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl</smiles> is a chlorophenylethane that is 2,2-bis(p-chlorophenyl)ethane substituted by two chloro groups at position 1. It is a metabolite of the organochlorine insecticide, DDT. It has a role as a xenobiotic metabolite. It is an organochlorine insecticide, a member of monochlorobenzenes and a chlorophenylethane.
The molecule <smiles>S(C(CC(O)=O)C(O)=O)CC(N)C(O)=O</smiles> is S-Cysteinosuccinic acid. It is also related to or classified as cysteine derivative, tricarboxylic acid.
The molecule <smiles>C(C(=O)C(=O)[O-])S(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfino groups of 3-sulfinylpyruvic acid. Major microspecies at pH 7.3. It is an organosulfinate oxoanion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3-sulfinylpyruvic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1CCC(=O)N1[C@H]1OCC(COC(=O)c2ccc[nH]2)=C1</smiles> is brachystemidine A. It has the role of metabolite. It is also related to or classified as pyrroles.
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)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. 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)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4R,7S,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-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>C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O</smiles> is a naphthalenesulfonic acid that is naphthalene-1,3-disulfonic acid carrying additional hydroxy and phenyldiazenyl substituents at positions 7 and 8 respectively. The disodium salt is the biological stain 'orange G'. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate.
The molecule <smiles>O1C[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O</smiles> is an N-glycosyl compound that is cytosine in which the proton at position 1 is replaced by a beta-D-xylosyl residue. It has the role of bacterial metabolite. Its functional parent is cytosine. Its functional parent is beta-D-xylose. It is also related to or classified as N-glycosyl compound . It is also related to or classified as nucleobase-containing molecular entity, monosaccharide derivative.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the four amino groups of ribostamycin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a ribostamycin.
The molecule <smiles>COC1CC(O)C(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1</smiles> is brachystemidine C. It has the role of metabolite. It is also related to or classified as pyrroles.
The molecule <smiles>C([C@@H]([C@H](C(=O)O)O)O)O</smiles> is the L-enantiomer of threonic acid. It has a role as a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a conjugate acid of a L-threonate. It is an enantiomer of a D-threonic acid.
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO</smiles> is 4-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O.O.O.O.O</smiles> is a hydrate that is the pentahydrate of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It contains a ceftazidime.
The molecule <smiles>OC/C(=C/CC1=C(C=C(C=C1O)OC)O)/C</smiles> is 2-(4-hydroxy-3-methylbut-2-en-1-yl)-5-methoxybenzene-1,3-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is conjugate base of (3R)-3-hydroxy-L-aspartic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3.  It is also related to or classified as L-alpha-amino acid anion . It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>S(=O)(=O)(N(C=1N(N=CC1)C2=CC=CC=C2)C3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C4=CC=C(NC(=O)C)C=C4</smiles> is (2R,3R,4R,5S)-3,4,5-trihydroxy-6-[N-(2-phenylpyrazol-3-yl)4-acetamidobenzenesulfonamido]oxane-2-carboxylic acid.  It is also related to or classified as sulfonamide . It is also related to or classified as pyrazoles.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA.
The molecule <smiles>OC(=O)c1ccccc1S</smiles> is A sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid. It has the role of non-narcotic analgesic. It has the role of antipyretic. It is a conjugate acid of thiosalicylate(1-). It is also related to or classified as sulfanylbenzoic acid.
The molecule <smiles>N=1[NH2+]N=NC1C(=O)N</smiles> is 2H-tetrazol-2-ium-5-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])NC(=O)OCC1=CC=CC=C1</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-benzyloxycarbonyl-L-leucine. It is a conjugate base of a N-benzyloxycarbonyl-L-leucine.
The molecule <smiles>[NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-amino-5-deoxy-3-dehydroshikimic acid; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.