mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCC(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)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxypalmitoyl-CoA. It is a conjugate base of a 2-hydroxyhexadecanoyl-CoA.
The molecule <smiles>[H][C@]1(O)NC(=[NH2+])N[C@@]23[C@@]([H])(O)[C@]4([H])O[C@@](O)(O[C@]([H])([C@]12[H])[C@@]4(O)CO)[C@@]3([H])O</smiles> is an iminium ion resulting from the protonation of the imine group of tetrodotoxin; major species at pH 7.3. It is a conjugate acid of tetrodotoxin. It is also related to or classified as iminium ion.
The molecule <smiles>C[N+](C)(C)CCOP(=O)(O)OCCCCCC(=O)[O-]</smiles> is an ammonium betaine formed by deprotonation of the carboxylic acid group of 6-(O-phosphocholine)oxyhexanoic acid. It is an ammonium betaine and a member of phosphocholines. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoate(1-). It is a tautomer of a 6-(O-phosphocholine)oxyhexanoic acid betaine.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is an organophosphate oxoanion obtained by the deprotonation of the carboxy and phospho groups and protonation of the amino group of O-(N-acetylglucosamine-1-phosphoryl)-L-serine: major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-38547. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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 (6S,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>OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A sophoroside that is kaempferol attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. It has the role of plant metabolite. It is also related to or classified as sophoroside . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@@H]([C@@]56[H])O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of ursodeoxycholoyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C3[O-])OC(=O)C=C4OC)C)O</smiles> is a phenolate anion that is the conjugate base of desertorin A, obtained by deprotonation of 7-hydroxy group of desertorin A. It is the major microspecies at pH 7.3. It is a conjugate base of a desertorin A.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)COC(=O)C)C</smiles> is a withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a withanolide, a delta-lactone, an organic heterotetracyclic compound, an acetate ester, an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
The molecule <smiles>[O-]C(=O)[C@H](O)CCCC</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-2-hydroxyhexanoic acid, obtained by decarboxylation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as 2-hydroxyhexanoate .
The molecule <smiles>[H][C@]12CC=C(C)C[C@H](O)[C@]1(C)[C@H](O)C\C2=C(\C)C(O)=O</smiles> is A sesquiterpenoid that is (8aR)-1,2,3,3a,4,5,8,8a-octahydroazulene substituted by a 1-carboxyethylidene group at position 1, hydroxy groups at positions 3 and 4, and methyl groups at positions 3a and 6 (the 3R,3aR,4S,8aR-diastereomer). It has the role of Aspergillus metabolite. It is a conjugate acid of asperaculane G(1-). It is also related to or classified as homoallylic alcohol . It is also related to or classified as sesquiterpenoid, carbobicyclic compound, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C=12[C@H]([C@@](CC(O)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC(O)=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC(O)=O)(CC(O)=O)C)C(=C7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O</smiles> is A metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central nickel atom. Its functional parent is sirohydrochlorin. It is a conjugate acid of nickel-sirohydrochlorin(8-). It is also related to or classified as metalloporphyrin, nickel coordination entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both stearoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.
The molecule <smiles>C=12[C@@H](CC3=CC(=C(O)C=C3)O)[NH2+]CCC1C=C(O)C(=C2)O</smiles> is major microspecies at pH 7.3. It is a conjugate acid of (R)-norlaudanosoline. It is also related to or classified as benzyltetrahydroisoquinoline.
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(O)C=C3)=C(O)C(OC)=C(O)C2OC</smiles> is 5,7,3',4'-Tetrahydroxy-3,6,8-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
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)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol having a 5alpha-ergostane skeleton with a methylidene group at C-24 and double bonds at the C-8 and C-24(28) positions. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.
The molecule <smiles>C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(=O)[H]</smiles> is A member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a triphosphate group. Its functional parent is glycolaldehyde. It is a conjugate acid of glycolaldehyde triphosphate(4-). It is also related to or classified as aldehyde . It is also related to or classified as organic triphosphate.
The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)[C@H]5O)O)C(=O)O)OC2=O)O</smiles> is a C19-gibberellin, initially identified in Helianthus annuus. It differs from gibberellin A1 in the presence of a beta-OH at C-9 (gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
The molecule <smiles>C1(=CNC2=C1C=C(C=C2)Br)C[C@@H](C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC\C=C/CCC(C)=O</smiles> is A 5-nonen-2-one in which the double bond adopts a cis-configuration. It is also related to or classified as 5-nonen-2-one .
The molecule <smiles>CC1=C2C(=C3C=C(C=CC3=NC2=NN1)OC)NCCOCCO</smiles> is a pyrazoloquinoline that is 6-methoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline bearing an additional 2-[(2-hydroxyethoxy)ethyl]amino substituent at position 4 It has a role as an antineoplastic agent. It is a pyrazoloquinoline, an aromatic ether, an aromatic amine, a secondary amino compound and a primary alcohol.
The molecule <smiles>COc1cc(O)cc(OC)c1C(C)=O</smiles> is A monohydroxyacetophenone that is acetophenone substituted by methoxy groups at positions 2' and 6' and a hydroxy group at position 4'. It has the role of plant metabolite.  It is also related to or classified as phenols . It is also related to or classified as monohydroxyacetophenone, dimethoxybenzene.
The molecule <smiles>CCC\C=C\CCC(C)=O</smiles> is A 5-nonen-2-one in which the double bond adopts a trans-configuration. It has the role of flavouring agent. It is also related to or classified as 5-nonen-2-one .
The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C=C/C1=C(CCCC1(C)C)CO</smiles> is a retinoid anion that is the conjugate base of all-trans-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-18-hydroxyretinoic acid.
The molecule <smiles>[C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)OC([C@H]3[NH2+]CCC3)=O</smiles> is A secondary ammonium ion that is the conjugate acid of aculene B, arising from the protonation of the pyrrolidine nitrogen. Major species at pH 7.3. It is a conjugate acid of aculene B. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>N[C@@H](CSC(C#N)C1=CNC2=C1C=CC=C2)C(=O)NCC(=O)O</smiles> is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by a cyano(indol-3-yl)methyl group. Its functional parent is indole-3-acetonitrile. Its functional parent is L-cysteinylglycine. It is also related to or classified as nitrile .  It is also related to or classified as dipeptide . It is also related to or classified as indoles, S-conjugate.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)(O)O)N=C(N)N)O)N</smiles> is a scyllo-inositol phosphate that is 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol carrying a single phospho substituent at position 6. It derives from a scyllo-inositol. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate dizwitterion.
The molecule <smiles>[Pa]</smiles> is protactinium atom. It is also related to or classified as actinoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>C=1C=CC=C2C(=CNC12)CC[NH+](C)C</smiles> is major microspecies at pH 7.3. It is a conjugate acid of N,N-dimethyltryptamine. It is also related to or classified as tryptamines.
The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O</smiles> is a benzazepine that is benazeprilat in which the carboxy group of the 2-amino-4-phenylbutanoic acid moiety has been converted to the corresponding ethyl ester. It is used (generally as its hydrochloride salt) as a prodrug for the angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It is a benzazepine, a dicarboxylic acid monoester, an ethyl ester and a lactam. It derives from a benazeprilat. It is a conjugate base of a benazepril(1+).
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-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>C1(=CC=CC=C1)C=S</smiles> is A thioaldehyde that is benzaldehyde in which the oxygen has been replaced by divalent sulfur. It is also related to or classified as benzenes, thioaldehyde.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)CO</smiles> is a member of the class of phenols that is phenol substituted by a hydroxymethyl group at position 4 and methoxy groups at positions 2 and 6 respectively. It is a member of phenols, a dimethoxybenzene and a member of benzyl alcohols.
The molecule <smiles>C1(C2=CC(=C(O)C=C2)O)=C(/C(=C/C3=CC(=C(O)C=C3)O)/OC1=O)[O-]</smiles> is (5Z)-3-(3,4-dihydroxyphenyl)-5-[(3,4-dihydroxyphenyl)methylidene]-5-oxo-2,5-dihydrofuran-3-olate. Its functional parent is aspulvinone E(1-). It is also related to or classified as organic anion.
The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by removal of all four protons from the phosphate OH groups of D-fructofuranose 1,6-bisphosphate. It has a role as a fundamental metabolite. It derives from a D-fructofuranose. It is a conjugate base of a D-fructofuranose 1,6-bisphosphate.
The molecule <smiles>C1(=O)N2C(=NC3=C1N=CN3)NC=C2CC(CCCCC)=O</smiles> is A nucleobase adduct that is 1,N(2)-ethenoguanine substituted by a 2-oxo-heptyl group at positions 7. Its functional parent is guanine. It is also related to or classified as imidazopurine.
The molecule <smiles>C1(=CC=CC=C1)CS</smiles> is A thiol that is toluene in which one of the methyl hydrogens has been replaced by a sulfanyl group. It has the role of plant metabolite.  It is also related to or classified as thiol . It is also related to or classified as benzenes.
The molecule <smiles>C[C@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-38551. 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=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O</smiles> is an organosulfonic acid that consists of phthalide bearing four bromo substituents at positions 4, 5, 6 and 7 as well as two 4-hydroxy-3-sulfophenyl groups both located at position 1. It has a role as a dye. It is a member of 2-benzofurans, an organobromine compound, an organosulfonic acid and a member of phenols. It derives from a 2-benzofuran-1(3H)-one. It is a conjugate acid of a bromosulfophthalein(2-).
The molecule <smiles>OC(=O)CCCCC(S)CCS</smiles> is A  thio-fatty acid that is reduced form of lipoic acid. A potent antioxidant shown to directly destroy superoxide, hydroperoxy and hydroxyl radicals; also has neuroprotective and anti-tumour effects. It has the role of antioxidant. It has the role of neuroprotective agent. It has the role of human metabolite. Its functional parent is octanoic acid. It is a conjugate acid of dihydrolipoate. It is also related to or classified as thio-fatty acid.
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=CC5=CC=CC=C54)[C@@H](C)CO</smiles> is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]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 <smiles>C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)NC(=O)C)NC(=O)C)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of carboxy and phosphate groups of CMP-N,N-diacetyllegionaminate; major species at pH 7.3. It is a conjugate base of a CMP-N,N-diacetyllegionaminic acid.
The molecule <smiles>S(CCC(=O)[O-])([O-])=O</smiles> is A monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfino groups of 3-sulfinopropionic acid. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfinate oxoanion .
The molecule <smiles>CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31</smiles> is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(dimethylamino)propylidene group at position 5. It has a role as an adrenergic uptake inhibitor, an antidepressant, an environmental contaminant, a xenobiotic and a tropomyosin-related kinase B receptor agonist. It is a tertiary amine and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.
The molecule <smiles>[Es]</smiles> is einsteinium atom. It is also related to or classified as actinoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)OC)NC5CCOCC5</smiles> is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by {3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}nitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. It has a role as an apoptosis inducer, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a N-methylpiperazine, a member of piperidines, a secondary amino compound, a monomethoxybenzene, a member of pyrazines, a primary carboxamide, an aromatic amine and a member of oxanes.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)nc1N</smiles> is dianion of 2'-deoxy-5-methyl-5'-cytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1CCC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4CC4)CO)C5=CC=CC=C5</smiles> is cyclopentyl-[(2S,3R)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>N[C@@H](CS/C(=N/O)/CC=1C=2C=CC=CC2NC1)C(=O)NCC(=O)O</smiles> is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. Its functional parent is L-cysteinylglycine. It is also related to or classified as N-hydroxyimidothioate .  It is also related to or classified as dipeptide . It is also related to or classified as indoles, S-conjugate.
The molecule <smiles>CC(=CC(=O)NCC(=O)O)C</smiles> is an N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl. It has a role as a metabolite. It derives from a 3-methylbut-2-enoic acid and a glycine.
The molecule <smiles>C1=C([N+](=CN1)C2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N</smiles> is conjugate base of 5-amino-1-(5-phospho-D-ribosyl)imidazole. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole.
The molecule <smiles>[Th]</smiles> is thorium. It is also related to or classified as actinoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9R,10S)-12-[(2S)-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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])[O-])O</smiles> is a nucleoside 3'-phosphate(2-) which results from the removal of two protons from the phosphate group of 3'-CMP; major species at pH 7.3. It is a conjugate base of a 3'-CMP.
The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C</smiles> is an acyclic carotene that is lycopene having a cis-double bond at position 9. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as acyclic carotene.
The molecule <smiles>C1C[NH2+]CC[NH2+]1</smiles> is a secondary aliphatic ammonium ion obtained by protonation of both amino groups of piperazine. It is a conjugate acid of a piperazine.
The molecule <smiles>[Am]</smiles> is americium atom. It is also related to or classified as actinoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]3[C@H]2OP(=O)(O3)[O-])O)O)O)[NH3+])O)O)O</smiles> is zwitterionic form 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate having an anionic phosphate group and a protonated nitrogen. It is a tautomer of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate.
The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O</smiles> is an organic cation that is the conjugate acid of 13-dihydrodaunorubicin, obtained by protonation of the primary amino function. It is a conjugate acid of 13-dihydrodaunorubicin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-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-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CCOC(=O)CCC(O)=O)C(O)=O</smiles> is the O-succinyl derivative of L-homoserine. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of O-succinyl-L-homoserinate(1-). It is also related to or classified as hemisuccinate, o-succinylhomoserine.
The molecule <smiles>C1=CC(=C(C=C1C=O)N)O</smiles> is a hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3. It has a role as a bacterial metabolite. It is a hydroxybenzaldehyde and a substituted aniline.
The molecule <smiles>CCN(CCO)CCCOC1=CC2=C(C=C1)C(NC1=NNC(CC(=O)NC3=CC(F)=CC=C3)=C1)=NC=N2</smiles> is A member of the of quinazolines that is 4-aminoquinazolin-7-ol in which the amino group at position 4 has been substituted by a 5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl group, while the hydroxy group at position 7 has been converted into the corresponding 3-[ethyl(2-hydroxyethyl)aminopropyl ether. It has the role of antineoplastic agent. It has the role of Aurora kinase inhibitor. It is also related to or classified as anilide . It is also related to or classified as secondary carboxamide . It is also related to or classified as primary alcohol .     It is also related to or classified as monofluorobenzenes . It is also related to or classified as pyrazoles, quinazolines, secondary amino compound, tertiary amino compound.