anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H](CC1=CC(=C(C=C1)O)OC)[C@@H](C)CC2=CC(=C(C=C2)O)OC is a lignan that is 2,3-dimethylbutane substituted by 2-methoxyphenol groups at positions 1 and 4 respectively. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.
The molecule C1(C)(CO)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C C1(C)(CO)CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C is A retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 16. Its functional parent is all-trans-retinoic acid . It is a conjugate acid of all-trans-16-hydroxyretinoate . It is also related to or classified as retinoid  . It is also related to or classified as hydroxy monocarboxylic acid .
The molecule CCCCCCCCCCCCCCCCCCC(O)CCCCCCC CCCCCCCCCCCCCCCCCCC(O)CCCCCCC is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .
The molecule N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O is A UDP-amino sugar having alpha-D-glucosamine as the amino-sugar component. It is a conjugate acid of UDP-alpha-D-glucosamine(1-) . It is also related to or classified as UDP-amino sugar .
The molecule C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C is a triamino-1,3,5-triazine compound having allylamino substituents at the 2- and 4-positions and a 4-(bis(p-fluorophenyl)methyl)-1-piperazinyl group at the 6-position. It has a role as a central nervous system stimulant. It is a triamino-1,3,5-triazine and a member of piperazines.
The molecule [H+].COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1 [H+].COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1 is an organic cation obtained by protonation of RS 39604. It is also related to or classified as organic cation , ammonium ion derivative .
The molecule O1C(C(=C([C@@H]1CO)[O-])O)=O O1C(C(=C([C@@H]1CO)[O-])O)=O is an organic anion that is the conjugate base of dehydro-L-arabinono-1,4-lactone, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .
The molecule CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O is a FAHFA (fatty acid ester of a hydroxy fatty acid) obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 9-hydroxyoctadecanoic acid (9-hydroxystearic acid). It has a role as a human metabolite, a hypoglycemic agent and an anti-inflammatory agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 9-PAHSA(1-).
The molecule C1C(C(=C(C(C1)=O)C)\C=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)(C)C C1C(C(=C(C(C1)=O)C)\C=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)(C)C is A retinoid that consists of 9-cis-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has the role of human xenobiotic metabolite . Its functional parent is 9-cis-retinoic acid . It is a conjugate acid of 9-cis-4-oxoretinoate . It is also related to or classified as retinoid  . It is also related to or classified as enone  .
The molecule C1=CC=C(C(=C1F)CN2C=C(N=N2)C(=O)N)F C1=CC=C(C(=C1F)CN2C=C(N=N2)C(=O)N)F is rufinamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule [C@H]([C@@H](C(=O)O)O)(C(=O)O)O is the D-enantiomer of tartaric acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-tartrate(1-). It is an enantiomer of a L-tartaric acid.
The molecule COc1cc(cc(C)c1C(C)=O)C(O)=O COc1cc(cc(C)c1C(C)=O)C(O)=O is A methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. Its functional parent is benzoic acid . It is a conjugate acid of macrophomate . It is also related to or classified as methoxybenzoic acid .
The molecule C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)[O-] is the conjugate base of Photinus luciferin; major species at pH 7.3. It is a conjugate base of a Photinus luciferin. It is an enantiomer of an ent-Photinus luciferin(1-).
The molecule Cl.COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1 Cl.COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1 is A hydrochloride salt obtained by mixing equimolar amounts of RS 39604 with hydrochloric acid. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has the role of serotonergic antagonist . It is also related to or classified as hydrochloride .
The molecule [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A beta-D-glucoside that is quillaic acid in which the carboxy group at position 28 is substituted by a beta-D-glucopyranoside group. It has the role of plant metabolite . Its functional parent is quillaic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as triterpenoid saponin , monosaccharide derivative .
The molecule C[C@@H](O)COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C C[C@@H](O)COC1=CN2N=CN=C(OC3=C(F)C4=C(NC(C)=C4)C=C3)C2=C1C is A secondary alcohol resulting from the hydrolysis of the carboxylic ester group of brivanib alaninate. It is a dual VEGFR-2/FGFR-1 kinase inhibitor whose alanine prodrug, brivanib alaninate is currently under development as an oral agent for the treatment of cancer. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of drug metabolite . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of fibroblast growth factor receptor antagonist . It has the role of apoptosis inducer .   It is also related to or classified as secondary alcohol  . It is also related to or classified as fluoroindole , aromatic ether , diether , pyrrolotriazine .
The molecule C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)N)Cl is a diamino-1,3,5-triazine with the amino groups situated at C-2 and C-4 and with a chloro group at C-6; the amino group at C-4 is substituted with a 2-sulfophenyl group. It is a diamino-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a 2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine.
The molecule C1C(C(=C(C(C1)=O)C)\C=C\C(=C/C=C/C(=C/C(=O)[O-])/C)\C)(C)C C1C(C(=C(C(C1)=O)C)\C=C\C(=C/C=C/C(=C/C(=O)[O-])/C)\C)(C)C is A retinoid anion that is the conjugate base of 9-cis-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as retinoid anion , oxo monocarboxylic acid anion .
The molecule OC1=C2C(=C(C=C1Br)C)C=CC=N2 OC1=C2C(=C(C=C1Br)C)C=CC=N2 is tilbroquinol. It is also related to or classified as organohalogen compound  . It is also related to or classified as quinolines .
The molecule CC[C@H](C(=O)[O-])C(=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 oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2R)-ethylmalonyl-CoA; major species at pH 7.3. It is a carboxylic acid anion and an omega-carboxyacyl-CoA(5-). It is a conjugate base of a (R)-ethylmalonyl-CoA.
The molecule O1C(C(=C([C@@H]1CO)O)O)=O O1C(C(=C([C@@H]1CO)O)O)=O is A gamma-lactone that is 5-(hydroxymethyl)furan-2(5H)-one substituted at positions 3 and 4 by hydroxy groups (the 5S-stereoisomer). It is a conjugate acid of dehydro-L-arabinono-1,4-lactone(1-) . It is also related to or classified as gamma-lactone  .
The molecule NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 is an isochromene that is 3,4-dihydroisochromene-5,6-diol bearing additional aminomethyl and 1-adamantyl substituents at positions 1 and 3 respectively (the 1R,3S-diastereomer). Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has the role of antiparkinson drug . It has the role of dopamine agonist . It is also related to or classified as catechols  . It is also related to or classified as isochromenes , primary amino compound , adamantanes .
The molecule CC(=CCC/C(=C/C(=O)[O-])/C)C is an unsaturated fatty acid anion that is the conjugate base of geranic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a geranic acid.
The molecule [H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45 [H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45 is the conjugate acid of codeine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of codeine . It is also related to or classified as ammonium ion derivative .
The molecule CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5 is a member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of purines, an organofluorine compound, a member of quinazolines, an aromatic amine and a secondary amino compound.
The molecule C1C(C(=C(C(C1)O)C)/C=C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C)(C)C C1C(C(=C(C(C1)O)C)/C=C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C)(C)C is A retinoid anion that is the conjugate base of 9-cis-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as retinoid anion , hydroxy monocarboxylic acid anion .
The molecule C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F is A fluorocarbon that is butane in which all of the hydrogens have been replaced by fluorines. Microbubbles of preflubutane are used in the ultrasound contrast agent BR14. It has the role of ultrasound contrast agent .  It is also related to or classified as fluoroalkane  . It is also related to or classified as fluorocarbon  . It is also related to or classified as gas molecular entity .
The molecule CC/C=C\\C[C@@H](/C=C/C=C\\C=C/C(C/C=C\\C/C=C\\CCC(=O)O)OO)OO is a docosanoid that is (4Z,7Z,11Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has a role as a human xenobiotic metabolite. It is a hydroperoxy fatty acid, a lipid hydroperoxide, a docosanoid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate.
The molecule [NH3+]C[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 [NH3+]C[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 is an organic cation that is the conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol, arising from protonation of the primary amino function. It is a conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule C=12N3C(=CC4=NC(=CC=5N(C=6C(=C7N=C(C1)[C@H]([C@@H]7CCC([O-])=O)C)[C@H](C(C6C5C)=O)C(=O)OC)[Mg]3)C(=C4C=O)CC)C(=C2C)C=C C=12N3C(=CC4=NC(=CC=5N(C=6C(=C7N=C(C1)[C@H]([C@@H]7CCC([O-])=O)C)[C@H](C(C6C5C)=O)C(=O)OC)[Mg]3)C(=C4C=O)CC)C(=C2C)C=C is A cyclic tetrapyrrole anion that is the conjugate base of chlorophyllide b, arising from deprotonation of the carboxy group. It is a conjugate acid of chlorophyllide b(2-) . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .
The molecule Br[Br+] Br[Br+] is dibromine(.1+). It is also related to or classified as inorganic radical cation , diatomic bromine .
The molecule O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@@H]1O[C@@H]2C[C@H](N(C)C2=O)C=3C=NC=CC3)O)O O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@@H]1O[C@@H]2C[C@H](N(C)C2=O)C=3C=NC=CC3)O)O is A carbohydrate acid derivative anion that is the conjugate base of trans-3-hydroxycotinine beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion .
The molecule [C@@H]1([C@@H]([C@H]([C@H](OCC=2C=CC=CC2)OC1)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)O [C@@H]1([C@@H]([C@H]([C@H](OCC=2C=CC=CC2)OC1)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)O is A glycosylxylose derivative that is beta-D-Gal-(1->4)-beta-D-Xyl in which the anomeric hydroxy hydrogen has been replaced by a benzyl group. It is also related to or classified as glycoside  . It is also related to or classified as glycosylxylose derivative .
The molecule O=C(N[C@H](C(NCCC(O)=O)=O)CCCCN)CNC=1C=CC(=CC1[N+]([O-])=O)[N+]([O-])=O O=C(N[C@H](C(NCCC(O)=O)=O)CCCCN)CNC=1C=CC(=CC1[N+]([O-])=O)[N+]([O-])=O is A tripeptide comprising in sequence glycyl, lysyl and beta-alanyl residues, to the nitrogen of the glycyl residue of which is linked a 2,4-dinitrophenyl moiety. It has the role of peptide probe . It is also related to or classified as tripeptide  .
The molecule [H]N([H])[N--] [H]N([H])[N--] is hydrazine-1,1-diide. It is a conjugate acid of diazanetriide . It is also related to or classified as nitrogen hydride .
The molecule N(C(C)=O)C1=CC=C(C=C1)C=NNC(N)=S N(C(C)=O)C1=CC=C(C=C1)C=NNC(N)=S is thioacetazone. It is also related to or classified as anilide  . It is also related to or classified as acetamides .
The molecule CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N is a nucleoside analogue in which the nucleobase portion is a 1,4,5,6,8-pentaazaacenaphthylene ring system substituted with an amino group at position 3, and a methyl group at position 5 and is bound to the beta-D-ribofuranosyl moiety by an N(1)-glycosidic linkage. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor.
The molecule Cl.NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 Cl.NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2 is A hydrochloride salt obtained by mixing equimolar amounts of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol with hydrochloric acid. Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has the role of antiparkinson drug . It has the role of dopamine agonist . It is also related to or classified as hydrochloride .
The molecule C1Cc2nc1cc1ccc(cc3ccc(cc4cc5CCc2c5[nH]4)n3)[nH]1 C1Cc2nc1cc1ccc(cc3ccc(cc4cc5CCc2c5[nH]4)n3)[nH]1 is A cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines. It is also related to or classified as phorbines .
The molecule O1[C@](C(OC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C5)C=C3O)[H] O1[C@](C(OC(=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C5)C=C3O)[H] is Isorientin 4'-O-glucoside 2''-O-p-hydroxybenzoagte. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule [H]C(CCC)=C([H])CCC(C)=O [H]C(CCC)=C([H])CCC(C)=O is A methyl ketone that is nonan-2-one carrying a double bond at position 5. It has the role of mammalian metabolite . It is also related to or classified as methyl ketone , olefinic compound .
The molecule C=1C=C(C=CC1C(C(=O)O)C)CC(O)(C)C C=1C=C(C=CC1C(C(=O)O)C)CC(O)(C)C is A hydroxy monocarboxylic acid that is ibuprofen in which the methine proton on the isobutyl group has been replaced by a hydroxy group. It has the role of drug metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as hydroxy monocarboxylic acid .
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)COS(=O)(=O)O)O)NC(=O)C)CO)O)O is a linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a galactosamine oligosaccharide and an oligosaccharide sulfate.
The molecule O=C(NCCC(=O)O)[C@@H](N(C1=CC=C(C=2C1=NON2)[N+]([O-])=O)C)CC(=O)O O=C(NCCC(=O)O)[C@@H](N(C1=CC=C(C=2C1=NON2)[N+]([O-])=O)C)CC(=O)O is A dipeptide comprising in sequence alpha-aspartyl and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has the role of peptide probe . It is also related to or classified as dipeptide  .
The molecule N(C(CC(N(CC)CC)C)=O)C1=CC=CC=C1 N(C(CC(N(CC)CC)C)=O)C1=CC=CC=C1 is octacaine. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@]3([C@H](CC[C@@]4([C@@H]3CC=C([C@H]4C[C@@H]([C@@H](C(=O)O)N)OC)C)C)C([C@@H]2O)(C)C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)OC(=O)C6=CC(=CC=C6)O is a diterpenoid antibiotic isolated from the culture broth of Nocardia brasiliensis IFM0406. It exhibits antitumour and strong immunosuppressive activity. It has a role as an antimicrobial agent, an antineoplastic agent, an immunosuppressive agent and a bacterial metabolite. It is a diterpenoid, a carbotricyclic compound, a benzoate ester, a N-acetyl-D-glucosaminide, a member of phenols and a non-proteinogenic alpha-amino acid.
The molecule NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O is A quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADPHX; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule [C@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C [C@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapyr. It is also related to or classified as monocarboxylic acid anion  .
The molecule O=CCC[NH2+]CCCC[NH3+] O=CCC[NH2+]CCCC[NH3+] is major microspecies at pH 7.3. It is a conjugate acid of 3-[(4-aminobutyl)amino]propanal . It is also related to or classified as ammonium ion derivative .
The molecule O1C[C@H]([C@@](CO)(C)O)OP1([O-])=O O1C[C@H]([C@@](CO)(C)O)OP1([O-])=O is an organic anion that is the conjugate base of 2-C-methyl-D-erythritol 3,4-cyclophosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O is 7-Hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a phytoestrogen and a plant metabolite. It is a conjugate acid of a genistein(1-).
The molecule O=C(N[C@H](C(NCCC(O)=O)=O)CCCCN)[C@@H](N(C1=CC=C(C=2C1=NON2)[N+]([O-])=O)C)CC(=O)O O=C(N[C@H](C(NCCC(O)=O)=O)CCCCN)[C@@H](N(C1=CC=C(C=2C1=NON2)[N+]([O-])=O)C)CC(=O)O is A tripeptide comprising in sequence alpha-aspartyl, lysyl residue and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has the role of peptide probe . It is also related to or classified as tripeptide  .
The molecule [H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(O)=O)N2C [H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(O)=O)N2C is A tropane alkaloid that consists of tropane bearing carboxy and hydroxy substituents at positions 2 and 3 respectively and having (1R,2R,3S,5S)-configuration. It is both a metabolite of and a precursor to cocaine. It has the role of metabolite . It has the role of mouse metabolite . It is also related to or classified as tropane alkaloid , 2-hydroxy monocarboxylic acid .
The molecule N1CCCC[C@@]1([C@H](OC(=O)C)C=2C=CC=CC2)[H] N1CCCC[C@@]1([C@H](OC(=O)C)C=2C=CC=CC2)[H] is levofacetoperane. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .
The molecule C(CC(=O)N)[C@@H](C(=O)[O-])[NH3+] is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-glutamine; major species at pH 7.3. It has a role as a metabolite. It is an amino acid zwitterion and a polar amino acid zwitterion. It is a tautomer of a L-glutamine.
The molecule OCC1OC(CC1O)N1C=C(C#C)C(=O)NC1=O OCC1OC(CC1O)N1C=C(C#C)C(=O)NC1=O is A pyrimidine 2'-deoxyribonucleoside having eniluracil as the nucleobase. Its functional parent is eniluracil . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .
The molecule NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O is A quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADPHX; major species at pH 7.3. Its functional parent is NADPH(4-) . It is also related to or classified as nucleotide-sugar oxoanion .
The molecule C=1C=C(C=CC1C(C(=O)[O-])C)CC(O)(C)C C=1C=C(C=CC1C(C(=O)[O-])C)CC(O)(C)C is A hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxyibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1[O-] Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1[O-] is the conjugate base of gossypetin arising from selective deprotonation of the hydroxy group at the 3-position; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .
The molecule C1(=C(C(OC1)=O)C(CCCCC(C)C)=O)COP(O)(=O)O C1(=C(C(OC1)=O)C(CCCCC(C)C)=O)COP(O)(=O)O is A butenolide that is (5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has the role of bacterial metabolite . It is a conjugate acid of [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-) .  It is also related to or classified as butenolide  . It is also related to or classified as enone  . It is also related to or classified as monoalkyl phosphate .