anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO is A pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). It is isolated from Symplocos lancifolia and Vateria indica and exhibits anti-angiogenic activity. It has the role of metabolite . It has the role of angiogenesis modulating agent . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , triol .
The molecule CN(C)CCOC(c1ccccc1)c1ccccc1C CN(C)CCOC(c1ccccc1)c1ccccc1C is A tertiary amino compound which is the phenyl-o-tolylmethyl ether of 2-(dimethylamino)ethanol. It has the role of H1-receptor antagonist . It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It has the role of parasympatholytic . It has the role of muscle relaxant . It has the role of NMDA receptor antagonist . It has the role of antidyskinesia agent . It is also related to or classified as ether  . It is also related to or classified as tertiary amino compound .
The molecule C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1(C=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H] C1(C=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H] is A sesquiterpenoid that is (S)-beta-macrocarpen-15-ol in which the hydroxy group has been oxidised to an aldehyde group. The second step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. Its functional parent is (S)-beta-macrocarpen-15-ol . It is also related to or classified as aldehyde  . It is also related to or classified as sesquiterpenoid .
The molecule CCCCC/C=C\\C[C@H]([C@@H](C/C=C\\C/C=C\\CCCC(=O)O)O)O is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have R-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid.
The molecule [O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)ON3C(=O)CCC3=O)c2cc1C [O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)ON3C(=O)CCC3=O)c2cc1C is ATTO 520-3. Its functional parent is ATTO 520-2 . It is also related to or classified as pyrrolidinone .
The molecule CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC(O)=O CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC(O)=O is A trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid . It is a conjugate acid of trioxilin A3(1-) . It is also related to or classified as trioxilin .
The molecule C([C@@H](C(=O)O)N)OC(=O)C=[N+]=[N-] is a carboxylic ester resulting from the formal condensation of the carboxy group of diazoacetic acid with the alcoholic hydroxy group of L-serine. An antibiotic produced by a Streptomyces species. It has a role as an antimicrobial agent, an antineoplastic agent, an antifungal agent, an antimetabolite, an immunosuppressive agent, a metabolite and a glutamine antagonist. It is a diazo compound, a carboxylic ester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule [H]O[Mn]([O-])(=O)O[H] [H]O[Mn]([O-])(=O)O[H] is A manganese oxoanion that consists of hypomanganic acid where one of the three OH groups has been deprotonated. It is a conjugate acid of hydroxidotrioxidomanganate(2-) . It is also related to or classified as manganese oxoanion , monovalent inorganic anion .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyheptadecanoic acid. Its functional parent is 2-hydroxyheptadecanoic acid . It is a conjugate acid of 2-hydroxyheptadecanoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as hydroxy fatty acyl-CoA .
The molecule CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12 CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12 is the meta-isomer of ATTO 565 cation. It has the role of fluorochrome . It is also related to or classified as dicarboxylic acid , xanthene dye , organic heteropentacyclic compound .
The molecule ONC(=O)c1ccccc1O ONC(=O)c1ccccc1O is A hydroxamic acid that is N-hydroxybenzamide carrying a phenolic hydroxy group at position 2. It has the role of antibacterial drug . It has the role of trypanocidal drug . It has the role of EC 3.5.1.5 (urease) inhibitor . It has the role of EC 1.11.2.2 (myeloperoxidase) inhibitor .  It is also related to or classified as phenols  . It is also related to or classified as hydroxamic acid .
The molecule [NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O [NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O is conjugate base of 20-hydroxy-leukotriene E4. It has the role of human metabolite . It is also related to or classified as dicarboxylic acid anion .
The molecule C1(CO)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H] C1(CO)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H] is A sesquiterpenoid that is (S)-beta-macrocarpene in which a hydrogen of the methyl group that is attached to a double bond has been replaced by a hydroxy group. The first step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. Its functional parent is (S)-beta-macrocarpene . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as sesquiterpenoid .
The molecule CCCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C is the (S)-(-)-enantiomer of bupivacaine. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is a conjugate base of a levobupivacaine(1+). It is an enantiomer of a dextrobupivacaine.
The molecule CCC(C)c1ccccc1 CCC(C)c1ccccc1 is an alkylbenzene that is benzene substituted by a butan-2-yl group. It is also related to or classified as alkylbenzene  .
The molecule CC1=C(C(=CC=C1)/C=C/C(=O)C(=O)O)O is an 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position. It derives from a pyruvic acid.
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4 is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C1C(C(=O)N)=CN(CCO)C(=C1)CC2=CC=CC=C2 O=C1C(C(=O)N)=CN(CCO)C(=C1)CC2=CC=CC=C2 is Pestalamide C. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .
The molecule C[C@@H]1C(=O)[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=CC(=O)NC3=O)O)O)NC(=O)C)O is a UDP-amino sugar compound having 2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose as the sugar residue. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-).
The molecule CC(C1CCC([C@]12CCC3(C4CCC(C4C23)C)C)=C)C CC(C1CCC([C@]12CCC3(C4CCC(C4C23)C)C)=C)C is A diterpene that is produced by a diterpene synthase from Aspergillus luchuensis. It has the role of fungal metabolite .  It is also related to or classified as diterpene  . It is also related to or classified as organic tetracyclic compound , polycyclic olefin .
The molecule C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])N is a dicarboxylic acid dianion which results from the removal of a proton from each of the carboxylic acid groups of N-(4-aminobenzoyl)-L-glutamic acid. It is a conjugate base of a N-(4-aminobenzoyl)-L-glutamic acid.
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4 is N-[(5S,6R,9S)-8-(cyclopropylmethyl)-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-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCC(=O)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 is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxooctadecanoyl-CoA; major species at pH 7.3. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxooctadecanoyl-CoA.
The molecule O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCC=CCC=CCC=CCCCCC O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCC=CCC=CCC=CCCCCC is (3S,6Z,9Z,12Z)-3-hydroxyoctadecatrienoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .
The molecule OC(=O)C1=CC=C(N1)C(=O)NC1=C(O)C2=CC=C(O)C=C2OC1=O OC(=O)C1=CC=C(N1)C(=O)NC1=C(O)C2=CC=C(O)C=C2OC1=O is an aminocoumarin resulting from the formal condensation of one of the carboxy groups of pyrrole-2,5-dicarboxylic acid with the amino group of 3-amino-4,7-dihydroxycoumarin. It is a natural product isolated from Catenulispora acidiphila that doesn't exhibit an antimicrobial activity contrary to most aminocoumarins. It has the role of bacterial metabolite . Its functional parent is 3-amino-4,7-dihydroxycoumarin . Its functional parent is pyrrole-2,5-dicarboxylic acid . It is also related to or classified as diol  . It is also related to or classified as pyrrolecarboxylic acid , dicarboxylic acid monoamide , hydroxycoumarin , pyrrolecarboxamide , aminocoumarin , monocarboxylic acid .
The molecule C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@@H]([C@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5 C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@@H]([C@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5 is (3-fluorophenyl)-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H](CC1=NC2=C(C=NN2C2=CC=CC=C2Cl)C(=O)N1)C(F)(F)F C[C@H](CC1=NC2=C(C=NN2C2=CC=CC=C2Cl)C(=O)N1)C(F)(F)F is A member of the class of pyrazolopyrimidines that is 4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidine substituted by 2-chlorophenyl, oxo, and (2R)-3,3,3-trifluoro-2-methylpropyl groups at positions 1, 4 and 6, respectively. It is a potent and selective inhibitor of phosphodiesterase 9 (PDE9), currently in pre-clinical development for the treatment of Alzheimer's disease. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It has the role of neuroprotective agent . It has the role of nootropic agent . It has the role of apoptosis inducer . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazolopyrimidine , monochlorobenzenes .
The molecule CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl is 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine. It has a role as a central nervous system stimulant. It is a member of purines and an organochlorine compound. It is a conjugate acid of an 8-chlorotheophylline(1-).
The molecule O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCCCC=CCC=CCC=CCC O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCCCC=CCC=CCC=CCC is (2E,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  .
The molecule CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)CN(C)C)C)OC)C CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)CN(C)C)C)OC)C is N-[(5R,6S,9R)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=CCC1=C(C=CC2=C1OC[C@@]3([C@H]2OC4=C3C=CC(=C4)O)O)O)C is a member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 4 is substituted by a 3-methylbut-2-en-1-yl group. It is a member of pterocarpans, a member of phenols and a tertiary alcohol. It derives from a 3,6,9-trihydroxypterocarpan.
The molecule CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O is the para-isomer of ATTO 590 cation. It has the role of fluorochrome . It is also related to or classified as organic cation , dicarboxylic acid , xanthene dye , organic heteropentacyclic compound .
The molecule C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)CN5CC(C5)(CO)CO C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)CN5CC(C5)(CO)CO is A diol resulting from hydrolysis of the oxetane ring of AZD1979. Its functional parent is AZD1979 . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as diol  . It is also related to or classified as aromatic ether , oxadiazole , N-acylazetidine .
The molecule [H][Si]([H])([H])O [H][Si]([H])([H])O is the simplest silanol, consisting of a single silicon atom covalently bouund to three hydrogens and a hydroxy group. It is also related to or classified as silanols  .
The molecule S1C(C(NC(=O)[C@@H](N)C)C1(C)C)(C)C S1C(C(NC(=O)[C@@H](N)C)C1(C)C)(C)C is N-(2,2,4,4-Tetramethyl-3-thietanyl)alaninamide. It is also related to or classified as saturated organic heteromonocyclic parent , organosulfur heterocyclic compound .
The molecule C[C@@H](NCCC1=CC=C(O)C=C1)[C@@H](O)C1=CC=C(O)C=C1 C[C@@H](NCCC1=CC=C(O)C=C1)[C@@H](O)C1=CC=C(O)C=C1 is A 4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol that has (1S,2R)-configuration. It is also related to or classified as 4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol  .
The molecule P(O)(O)(=O)/N=C\1/N(CC(=O)N1)C P(O)(O)(=O)/N=C\1/N(CC(=O)N1)C is fosfocreatinine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C(C(=O)OCC)C(C)O C(C(=O)OCC)C(C)O is the fatty acid ethyl ester of  3-hydroxybutyric acid. It has the role of metabolite . Its functional parent is 3-hydroxybutyric acid . It is also related to or classified as fatty acid ethyl ester  .
The molecule CCC1=CC=C(S1)C(=O)CCC(=O)O is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 5-ethyl-2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It derives from a butyric acid.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CN=C5 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CN=C5 is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC(=O)[C@H]([C@H]1CCCCN1)C2=CC=CC=C2 is a methyl phenyl(piperidin-2-yl)acetate that has S configuration alpha to the carbonyl group and R configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (R)-phenyl[(S)-piperidin-2-yl]acetate.
The molecule C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCC[NH3+])(CC(=O)[O-])O C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCC[NH3+])(CC(=O)[O-])O is major species at pH 7.3. Its functional parent is citrate(3-) . Its functional parent is spermidine(3+) . It is also related to or classified as zwitterion  .
The molecule C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)C[NH+]5CC6(C5)COC6 C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)C[NH+]5CC6(C5)COC6 is an ammonium ion resulting from the protonation of the tertiary amino group of AZD1979.  A melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has the role of melanin-concentrating hormone receptor antagonist . It is a conjugate acid of AZD1979 . It is also related to or classified as ammonium ion derivative .
The molecule O1C(C=CC2=CC=CC=C12)C1=CC=CC=C1 O1C(C=CC2=CC=CC=C12)C1=CC=CC=C1 is A member of the class of chromenes that is 2H-chromene substituted by a phenyl group at position 2. It is a metabolite of flavanone found in rat urine. It has the role of xenobiotic metabolite . It has the role of rat metabolite . It is also related to or classified as benzenes , chromenes .
The molecule CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCC5=CC=NC=C5 CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCC5=CC=NC=C5 is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)C=C(C)C is a bicyclic sesquiterpene that is 2,4,5,6,7,7a-hexahydro-1H-indene substituted at positions 3 and 7 by methyl groups and at position 4 by a 3,3-dimethylallyl group (the 4S,7R,7aR-stereoisomer). It has a role as a metabolite. It is a sesquiterpene and a carbobicyclic compound.
The molecule [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OC[C@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)O)O)O)O)O)NC(=O)C)O[C@@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O)O)C [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OC[C@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)O)O)O)O)O)NC(=O)C)O[C@@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O)O)C is A branched amino octasaccharide comprising a linear hexasaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->4), (1->6), (1->3), (1->4) and (1->4), to the GlcNac and GalNAc residues of which are also (1->3) linked alpha-L-galactose and beta-D-galactose residues respectively. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino octasaccharide .
The molecule C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O is a xylonic acid with D configuration. It is a conjugate acid of a D-xylonate. It is an enantiomer of a L-xylonic acid.
The molecule [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1ccco1)C(O)=O [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1ccco1)C(O)=O is A 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain. It has the role of drug allergen .   It is also related to or classified as oxime O-ether  . It is also related to or classified as furans , 3-(carbamoyloxymethyl)cephalosporin .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC([C@@H](CO)O)[C@H](CO)O)O)O)O is a alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 3-position. It has a role as a hapten. It derives from a ribitol.
The molecule [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)C(N[C@H](C(=O)O)CCCCN)=O)O)O)O)O [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)C(N[C@H](C(=O)O)CCCCN)=O)O)O)O)O is an L-lysine derivative arising from amide formation between N-2 of L-lysine and the carboxy group of alpha-D-galactopyranuronic acid. It has the role of epitope . It is also related to or classified as L-lysine derivative .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. 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=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C is 1-[(4R,7R,8R)-5-acetyl-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-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule OC(C([O-])=O)C(=O)C([O-])=O OC(C([O-])=O)C(=O)C([O-])=O is an oxo dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-oxosuccinic acid; major species at pH 7.3.  It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as oxo dicarboxylic acid dianion .
The molecule CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)[O-] is a very long-chain fatty acid anion that is the conjugate base of keto mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a mycolate, a branched-chain fatty acid anion, a very long-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a keto mycolic acid.
The molecule C(CN)C(C[C@@H](C(=O)O)N)O is a hydroxy-L-lysine that is L-lysine carrying a hydroxy substituent at position 4. It is a hydroxy-L-lysine, a non-proteinogenic L-alpha-amino acid and a 4-hydroxylysine. It is a conjugate base of a 4-hydroxy-L-lysine(1+).
The molecule [C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])O)C)[H] [C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])O)C)[H] is A mogroside that is mogrol in which the hydroxyl hydrogen at position 3 has been replaced by a beta-D-glucosyl residue. It has the role of plant metabolite . Its functional parent is mogrol .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as mogroside , monosaccharide derivative .