mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O</smiles> is A L-tyrosine derivative that is L-tyrosine in which the amino group is replaced by a (tert-butoxycarbonyl)amino group. It is also related to or classified as tert-butyl ester . It is also related to or classified as L-tyrosine derivative.
The molecule <smiles>CCS(=O)(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4</smiles> is (6R,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-4-ethylsulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@H](C=CC2=O)O</smiles> is a macrocyclic lactone isolated from the fermentation broth of the fungal culture Penicillium verrucosum and has been shown to exhibit inhibitory activity against bacterial DNA primase enzyme. It has a role as a Penicillium metabolite and an EC 2.7.7.6 (RNA polymerase) inhibitor. It is a macrocyclic lactone and an enone.
The molecule <smiles>O(C[C@@H](COP([O-])(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 3,3'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(3-oleoylglycero)-1-phosphate; major species at pH 7.3. It is also related to or classified as 2,2'-lysobisphosphatidate .
The molecule <smiles>BrC1=CC=C(\C(=N\OCC)\C2CCN(C3(CCN(CC3)C(=O)C=4C(=[N+]([O-])C=CC4C)C)C)CC2)C=C1</smiles> is Ancriviroc. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>N[C@]1(C[C@H]([18F])C1)C(O)=O</smiles> is A member of the class of cyclobutanes that is cyclobutane which carries a carboxy, amino and ((18)F)fluoro groups at positions 1, 1 and 3, respectively (the 1r,3r-stereoisomer). It is a positron emission tomography (PET) radiotracer for visualizing prostate cancer. It has the role of radioactive imaging agent.    It is also related to or classified as alpha-amino acid . It is also related to or classified as cyclobutanes, fluoroamino acid, monocarboxylic acid, (18)F radiopharmaceutical, primary amino compound.
The molecule <smiles>C[NH+]1CCC[C@@H]1c1ccc(O)nc1</smiles> is an ammonium ion that is the conjugate acid of (R)-6-hydroxynicotine, obtained by protonation of the pyrrolidine nitrogen. It is a conjugate acid of (R)-6-hydroxynicotine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[NH+](C)CC(=O)[O-]</smiles> is an amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of N,N-dimethylglycine; major species at pH 7.3. It is a tautomer of a N,N-dimethylglycine.
The molecule <smiles>C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)C=C2)c1ccoc1</smiles> is Columbin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO</smiles> is N-[(2R,3S)-2-[[[anilino(oxo)methyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-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 <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#34. Its functional parent is oscr#34. It is a conjugate acid of oscr#34-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a member of the class of adenosines that is adenosine with the hydrogen on the 5'-hydroxy group replaced with a propanoyl group. It derives from an adenosine.
The molecule <smiles>[O-]P([O-])(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)OC2[C@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H]([C@H]3O)O)O)O)O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of mannose-(1D-myo-inositol 1-phosphate)2; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCC3</smiles> is 1-[(4R,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C([C@]2(CC[C@@H](C([C@@H]2CC1)(C)C)O)C)CCC3=C(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C</smiles> is a triterpenoid that is ethane in which each carbon has been substituted by a (4aS,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It has a role as a plant metabolite. It is a triterpenoid, a secondary alcohol, an olefinic compound and a diol.
The molecule <smiles>[Al+]Cl</smiles> is chloridoaluminium(1+). It is also related to or classified as chlorine molecular entity, polyatomic ion, aluminium coordination entity, radical ion.
The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)O)N)C(O)=O)O[C@@H]4[C@H](O)[C@H](O[C@@]([C@H]4O)([C@@H](OP(=O)(OCCN)O)CO[C@H]5O[C@@]([C@H]([C@@H]([C@@H]5O)O)O)([C@@H](O)CO[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(O)=O)O)O)N)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region. The 2-amino-2-deoxy-beta-D-galacturonic acid (beta-D-GalAN) residue may or may not be present. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)OCC3=CN=C(S3)Cl</smiles> is N-[[4-[(2-chloro-5-thiazolyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>FC1=C(C2=C(N(C(=O)N(C[C@H](NCCCC(O)=O)C3=CC=CC=C3)C2=O)CC4=C(C=CC=C4F)C(F)(F)F)C)C=CC=C1OC</smiles> is Elagolix. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(CC=C1)(C)C)CCC(=O)C</smiles> is a member of the class of cyclohexadienes that is cyclohexa-1,3-diene substituted by a 3-oxobutyl group at position 1 and by methyl groups at positions 2 and 6. It has a role as a human urinary metabolite and a flavouring agent. It is a cyclohexadiene and a methyl ketone.
The molecule <smiles>CC(C)(O)C1Cc2c(O1)ccc1ccc(=O)oc21</smiles> is the angular furanocoumarin analogue of the linear furanocoumarin marmesin.  It is also related to or classified as tertiary alcohol . It is also related to or classified as furanocoumarin.
The molecule <smiles>C1(=CC=C(C=C1)C#N)CO</smiles> is 4-cyanobenzyl alcohol. Its functional parent is benzyl alcohol. It is also related to or classified as aromatic primary alcohol .
The molecule <smiles>C/C(/CCOP(=O)([O-])[O-])=C\C(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC#N</smiles> is a fatty nitrile obtained by formal condensation of stearic (octadecanoic) acid with ammonia. It has a role as a plant metabolite. It derives from an octadecanoic acid.
The molecule <smiles>[O-]P(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[O-]</smiles> is A phosphate monoester dianion obtained by deprotonation of the phosphate OH groups of mannose-1D-myo-inositol 1-phosphate; major species at pH 7.3. It is also related to or classified as phosphate monoester dianion .
The molecule <smiles>CCCNC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6R,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>Cl.Cl.CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1</smiles> is A hydrochloride obtained by combining eprazinone with two molar equivalents of hydrochloric acid. It has the role of mucolytic. It is also related to or classified as hydrochloride.
The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)N)C(O)=O)O[C@@H]3[C@H](O)[C@H](O[C@@]([C@H]3O)([C@@H](OP(=O)(OCCN)O)CO[C@H]4O[C@@]([C@H]([C@@H]([C@@H]4O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]7[C@@H](C[C@@](O[C@@]7([C@H](O)CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)[H])(C(O)=O)O)O[C@@]9(C[C@H]([C@H]([C@](O9)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%10O[C@@]([C@H]([C@@H]([C@@H]%10O)O)O)([C@H](O)CO)[H]</smiles> is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>C1COCCN1C2=CC(=NC(=N2)N3CCOCC3)NNC(=O)C4=CC(=C(C=C4)Cl)Cl</smiles> is N'-[2,6-bis(4-morpholinyl)-4-pyrimidinyl]-3,4-dichlorobenzohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>OC1=CC(O)=C(C=C1)C(=O)\C=C\C1=CC(O)=C(O)C=C1</smiles> is A chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'. It has the role of radiosensitizing agent. It has the role of geroprotector. It has the role of antioxidant. It has the role of hypoglycemic agent. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It has the role of plant metabolite. It is also related to or classified as chalcones . It is also related to or classified as polyphenol.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N</smiles> is an adenosine 3'-phosphate with a monophosphate group at the 3'-position. It has a role as a mouse metabolite, a human metabolite and an Escherichia coli metabolite. It is an adenosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a 3'-AMP(2-).
The molecule <smiles>CC1=CC(C)=C(O)C=C1</smiles> is A member of the class of phenols that phenol substituted by methyl groups at positions 2 and 4. It has the role of volatile oil component. It has the role of disinfectant. It is also related to or classified as phenols . It is also related to or classified as aromatic fungicide.
The molecule <smiles>C(C(C(C(=O)O)O)C(=O)O)C(=O)O</smiles> is a tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group. It has a role as a fundamental metabolite. It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of an isocitrate(1-).
The molecule <smiles>[H+].CS([O-])(=O)=O.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1</smiles> is doxazosin mesylate. It has the role of geroprotector. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>[O-]P(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)[O-]</smiles> is an anionic phospholipid that is the conjugate base of phosphomycoketide C32 obtained by deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as anionic phospholipid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CCC2CC(C1)OO)[H])(CCC4)[H])C)[H])C</smiles> is an androstanoid that is androstane carrying a hyroperoxy substituent at position 3. It is also related to or classified as peroxol . It is also related to or classified as androstanoid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> is N-[(4S,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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4S,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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 <smiles>CCC(C)(C)C(C)C</smiles> is a branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3. It has a role as a human metabolite, a bacterial metabolite and a mammalian metabolite. It is an alkane and a volatile organic compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. 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@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a tripeptide composed of L-lysine, L-glutamic acid and L-threonine joined in sequence by peptide linkages. It derives from a L-lysine, a L-glutamic acid and a L-threonine.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OP(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)[O-]</smiles> is an anionic phospholipid that is the conjugate base of beta-D-mannosyl C32-phosphomycoketide obtained by deprotonation of the phosphate OH group; major species at pH 7.3. Its functional parent is phosphomycoketide C32(2-). It is also related to or classified as anionic phospholipid.
The molecule <smiles>CCN(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CC=NC=C4</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethyl-4-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)N/C(=N/C4CCCCC4)/NC5CCCCC5.Cl.[Cl-]</smiles> is wIN 64338 hydrochloride is a potent, selective, nonpeptide competitive antagonist of bradykinin B2 receptor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2</smiles> is the S enantiomer of camphorsulfonate. It is also related to or classified as camphorsulfonate anion .
The molecule <smiles>CC1=CC(=NC2=C1C3=C(S2)C(=O)N=C(N3)SCC4=CC=CC=C4)C</smiles> is 7,9-dimethyl-2-(phenylmethylthio)-1H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O(C1C(O)C(O)C(OC1CO)OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)C4OC(C(O)C4O)CO</smiles> is Okanin 4'-alpha-L-arabinofuranosyl-(1->4)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC[C@@H](OP(O)(O)=O)[C@@H](O)C(O)=O</smiles> is A phosphoerythronic acid that consists of D-erythronic acid bearing an O-phospho substituent at position 3. Its functional parent is D-erythronic acid. It is also related to or classified as phosphoerythronic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-15-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-15-hydroxypentadec-2-enoic acid. It is a conjugate acid of an oscr#25(1-).
The molecule <smiles>C\C=C\C=C/C(O)=O</smiles> is one of four possible geometric isomers of sorbic acid, having cis- and trans-double bonds at positions 2 and 4 respectively. It is also related to or classified as sorbic acid .
The molecule <smiles>[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> is the dichloride salt of meso-doxacurium.   It is also related to or classified as diester . It is also related to or classified as chloride salt, quaternary ammonium salt.
The molecule <smiles>OI(=O)(O)([O-])([O-])[O-]</smiles> is a trivalent inorganic anion obtained by removal of three protons from orthoperiodic acid It is an orthoperiodate ion and a trivalent inorganic anion. It is a conjugate base of an orthoperiodate(2-). It is a conjugate acid of an orthoperiodate(4-).
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCC=2C=CC=CC2)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 9-phenylnonanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>C1(=CC2=C3C(=C1)NC(=C3CCNC2=O)C4=CC=C(C=C4)CNC)F.[C@@]12(C([C@H](CC1)CC2=O)(C)C)CS(O)(=O)=O</smiles> is A camphorsulfonate salt obtained by reaction of rucaparib with one molar equivalent of (1S,4R)-camphorsulfonic acid. It is an inhibitor of poly (ADP-ribose) polymerase and is used as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is also related to or classified as azepinoindole, camphorsulfonate salt.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(5S,6R,9R)-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O</smiles> is a dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a Brassica napus metabolite and a fungal xenobiotic metabolite. It is a dihydroxyflavanone, a polyphenol and a member of 4'-hydroxyflavanones. It derives from a flavanone.
The molecule <smiles>CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C-](C(=O)OC)C6=c31</smiles> is A cyclic tetrapyrrole anion arising from deprotonation at the 21-position of chlorophyll a. It has the role of cofactor. It is also related to or classified as chlorophyll(1-) . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>OC(CCCCCCCCC(O)CC(O)=O)CCC</smiles> is Turpetholic acid A. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[H]OB([H])B([H])O[H]</smiles> is hypodiboronic acid. It has the role of inorganic acid. It is also related to or classified as boron oxoacid.
The molecule <smiles>CC(=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a methyl ketone.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCC=2C=CC=CC2)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 7-phenylheptanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=CC=C(C(N1)=O)[C@@H]2[C@@H]([C@@H](C(O)=O)NC2)CC(=O)O)C(=O)O</smiles> is A pyrrolidinecarboxylic acid that is siolated from the poisonous mushroom Clitocybe amoenolens. It has the role of neurotoxin. It has the role of NMDA receptor agonist. It has the role of fungal metabolite. Its functional parent is L-proline. It is also related to or classified as tricarboxylic acid, pyridone, pyrrolidinecarboxylic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5</smiles> is N-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC</smiles> is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 5'. It derives from a flavone.
The molecule <smiles>C=12CCC=3C=C(C=C(C3C(C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl</smiles> is A benzocycloheptapyridine that is benzo[5,6]cyclohepta[1,2-b]pyridine which is substituted at positions 3 and 10 by bromines, at position 8 by chlorine, and at position 11 by an N-acetylpiperidin-4-yl group in which one of the hydrogens of the acetyl moiety has been replaced by a 1-carbamoylpiperidin-4-yl group. It is also related to or classified as organochlorine compound . It is also related to or classified as organobromine compound . It is also related to or classified as ureas, heteroarylpiperidine, N-acylpiperidine, benzocycloheptapyridine.