anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(=O)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C CC(=O)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C is annuionone D. It has the role of metabolite . It is also related to or classified as oxacycle .
The molecule N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O 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 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 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 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 C1=C(NC=N1)C[C@H](C(=O)[O-])[NH3+] 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 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 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 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 CCCCCCCCCCCCCCCCCC1=C(C(=CC(=O)O1)O)C 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 [C@H]1(CC[C@@H](O1)O)COP(O)(=O)O [C@H]1(CC[C@@H](O1)O)COP(O)(=O)O 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 CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12 CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12 is loliolide. It has the role of metabolite . It is also related to or classified as benzofurans .
The molecule CC(C)C1=C(C(=O)C2=C(C1=O)[C@@H](C=C3[C@@]2(CCCC3(C)C)C)O)OC 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 C1=CC(=CC2=C1C=CS2(=O)=O)[N+](=O)[O-] 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 C[C@H](O)CC([O-])=O C[C@H](O)CC([O-])=O is the conjugate base of (S)-3-hydroxybutyric acid. It is also related to or classified as 3-hydroxybutyrate  .
The molecule O[C@H]1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1 O[C@H]1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1 is brachystemidine D. It has the role of metabolite . It is also related to or classified as pyrroles .
The molecule O[C@H](Cc1ccccc1)C([O-])=O O[C@H](Cc1ccccc1)C([O-])=O 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 C/C(=C\\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)[NH2+]C)/CO 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 C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O 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 N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([H])=O)C)C(=O)NCC(=O)O)C(=O)O N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([H])=O)C)C(=O)NCC(=O)O)C(=O)O 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 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 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 [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 [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 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 COC1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1 COC1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1 is brachystemidine B. It has the role of metabolite . It is also related to or classified as pyrroles .
The molecule 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 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 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 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 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 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 C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl 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 S(C(CC(O)=O)C(O)=O)CC(N)C(O)=O S(C(CC(O)=O)C(O)=O)CC(N)C(O)=O is S-Cysteinosuccinic acid. It is also related to or classified as cysteine derivative , tricarboxylic acid .
The molecule C(C(=O)C(=O)[O-])S(=O)[O-] 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 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 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 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 COC1CCC(=O)N1[C@H]1OCC(COC(=O)c2ccc[nH]2)=C1 COC1CCC(=O)N1[C@H]1OCC(COC(=O)c2ccc[nH]2)=C1 is brachystemidine A. It has the role of metabolite . It is also related to or classified as pyrroles .
The molecule 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 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 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 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 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 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 C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O 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 O1C[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O O1C[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O 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 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+] 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 COC1CC(O)C(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1 COC1CC(O)C(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1 is brachystemidine C. It has the role of metabolite . It is also related to or classified as pyrroles .
The molecule C([C@@H]([C@H](C(=O)O)O)O)O 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 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 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 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 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 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 OC/C(=C/CC1=C(C=C(C=C1O)OC)O)/C OC/C(=C/CC1=C(C=C(C=C1O)OC)O)/C 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 [NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O [NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O 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 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 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 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 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 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 OC(=O)c1ccccc1S OC(=O)c1ccccc1S 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 N=1[NH2+]N=NC1C(=O)N N=1[NH2+]N=NC1C(=O)N 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 CC(C)C[C@@H](C(=O)[O-])NC(=O)OCC1=CC=CC=C1 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 [NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O [NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O 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 .
The molecule O=C(NC=1C(CCC2N(CCCC2)C)=CC=CC1)C3=CC(OC)=C(O)C=C3 O=C(NC=1C(CCC2N(CCCC2)C)=CC=CC1)C3=CC(OC)=C(O)C=C3 is Modecainide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule O.Cl.[H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O O.Cl.[H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O is the monohydrate form of iptacopan hydrochloride. It is a complement factor B inhibitor approved for the treatment of adults with paroxysmal nocturnal hemoglobinuria. It has the role of complement factor B inhibitor . It has the role of immunomodulator . It is also related to or classified as hydrate .
The molecule S(=O)(=O)(NC=1N(N=CC1)C2=CC=CC=C2)C3=CC=C(NC(=O)C)C=C3 S(=O)(=O)(NC=1N(N=CC1)C2=CC=CC=C2)C3=CC=C(NC(=O)C)C=C3 is N4-Acetylsulfaphenazole.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyrazoles .
The molecule 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 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 is N-[(3S,9S,10S)-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 COc1c(C)c(CC=C)c(C)c(C)c1O COc1c(C)c(CC=C)c(C)c(C)c1O is A derivative of eugenol with methyl substituents at ring positions 3, 5 and 6. Its functional parent is eugenol . It is also related to or classified as phenylpropanoid .
The molecule [O-]C(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@@H](C/C=C\CC)O)O)=O [O-]C(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@@H](C/C=C\CC)O)O)=O is A dihydroxydocosahexaenoate that is the conjugate base of aspirin-triggered protectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate .
The molecule CCOC1=C(C=CC(=C1)C=O)O is a member of the class of benzaldehydes that is vanillin in which the methoxy group is replaced by an ethoxy group. It has a role as an antioxidant and a flavouring agent. It is a member of benzaldehydes, a member of phenols and an aromatic ether. It derives from a vanillin.
The molecule CCCCN=C=S CCCCN=C=S is an isothiocyanate having a butyl group attached to the nitrogen. It has the role of hapten . It is also related to or classified as isothiocyanate  .
The molecule N[C@H]([C@H](O)C(O)=O)C(O)=O N[C@H]([C@H](O)C(O)=O)C(O)=O is A 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has S configuration. It is a conjugate acid of (3S)-3-hydroxy-D-aspartate(1-) . It is also related to or classified as 3-hydroxy-D-aspartic acid  .
The molecule S(=O)(=O)(NC=1N(N=CC1)C2=CC=C(OC3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C=C2)C4=CC=C(N)C=C4 S(=O)(=O)(NC=1N(N=CC1)C2=CC=C(OC3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O)C=C2)C4=CC=C(N)C=C4 is (2R,3R,4R,5S)-6-{4-[5-(4-aminobenzenesulfonamido)pyrazol-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyrazoles .
The molecule OCCC1=CC(=O)NC(=S)N1 OCCC1=CC(=O)NC(=S)N1 is A pyrimidinethione that is 6-propyl-2-thiouracil in which the propyl group at position 6 is replaced by a 2-hydroxyethyl group. Its functional parent is 6-propyl-2-thiouracil . It is also related to or classified as primary alcohol  . It is also related to or classified as pyrimidinethione .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a polyprenyl glycosyl phosphate having eleven prenyl units and 4-amino-4-deoxy-alpha-L-arabinopyranosyl as the glycosyl moiety. It is a tautomer of a 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate zwitterion.
The molecule O1CC(CC2=C1C=C(O)C=C2OC)C3=C(O)C(=C(OC)C=C3)CC=C(C)C O1CC(CC2=C1C=C(O)C=C2OC)C3=C(O)C(=C(OC)C=C3)CC=C(C)C is Kanzonol R. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule 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(N)C=C4 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(N)C=C4 is (2R,3R,4R,5S)-3,4,5-trihydroxy-6-[N-(2-phenylpyrazol-3-yl)4-aminobenzenesulfonamido]oxane-2-carboxylic acid.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyrazoles .
The molecule C(C(O)=O)CCCC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O C(C(O)=O)CCCC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O is an docosanoid that is (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 13. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoate .  It is also related to or classified as enone  . It is also related to or classified as docosanoid , oxo fatty acid .
The molecule CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3N2C(=N[C@@H]([C@@H]3C(=O)OCCCCCCCCC[C@@H]4C(=C5CCCN5C(=N4)N)C(=O)OCCCCN=C(N)N)C)N1 is a carboxylic ester obtained by the formal condensation of (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl (3R)-3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of guanidines, an alkaloid, an organic heterotricyclic compound, a carboxylic ester, a pyrrolopyrimidine and a triazaacenaphthylene.
The molecule N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(O)CO N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(O)CO is the deacylated homologue of mono(p-azobenzenearsonic acid)-L-tyrosylphosphatidylethanolamine. It has the role of immunogen . It is also related to or classified as glycerophosphoethanolamine .
The molecule O1C=2C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)=CC(OC)=C(OC)C2OC O1C=2C(C(=O)C(OC)=C1C3=CC=C(OC)C=C3)=CC(OC)=C(OC)C2OC is Auranetin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule S(=O)(=O)(NC=1N(N=CC1)C2=CC=C(O)C=C2)C3=CC=C(N)C=C3 S(=O)(=O)(NC=1N(N=CC1)C2=CC=C(O)C=C2)C3=CC=C(N)C=C3 is 4-amino-N-[2-(4-hydroxyphenyl)pyrazol-3-yl]benzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyrazoles .
The molecule C(C(O)=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O C(C(O)=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid in which the oxo group is located at position 13. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoate .  It is also related to or classified as enone  . It is also related to or classified as oxodocosahexaenoic acid .
The molecule CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])[O-])OC(=O)C is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-acetyl-sn-glycero-3-phosphate; major species at pH 7.3. It derives from a hexadecan-1-ol and an acetate. It is a conjugate base of a 1-palmityl-2-acetyl-sn-glycero-3-phosphate.
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C is A 24-hydroxycholesterol that has R configuration at position 24. It has the role of mouse metabolite . It has the role of nuclear receptor modulator . It is also related to or classified as 24-hydroxycholesterol  .
The molecule CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C is 1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1C2=C(C(OC)=C(OC)C=C2OC)C(=O)C(OC)=C1C3=CC=C(OC)C=C3 O1C2=C(C(OC)=C(OC)C=C2OC)C(=O)C(OC)=C1C3=CC=C(OC)C=C3 is 3,4',5,6,8-Pentamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule O=C1C=C2C=CC3C4C(C(O)(CCC(=O)O)CC4)(C)CCC3C2(C)CC1 O=C1C=C2C=CC3C4C(C(O)(CCC(=O)O)CC4)(C)CCC3C2(C)CC1 is 17-Hydroxy-3-oxo-17alpha-pregna-4,6-diene-21-carboxylic acid. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .