mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(C(C(=O)O)N)SSCC(C(=O)O)N</smiles> is a sulfur-containing amino acid obtained by the oxidation of two cysteine molecules which are then linked via a disulfide bond. It has a role as a human metabolite and a mouse metabolite. It is an organic disulfide, a sulfur-containing amino acid and a cysteine derivative. It is a tautomer of a cystine 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=C(C=C3)C</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(=O)(O[C@H]4[C@@H](O[C@@H]([C@H]4O)CO)N5C=NC=6C(NC(=NC65)N)=O)O)(O)(=O)O</smiles> is A  (2'->5')-dinucleotide comprising guanosine and adenosine connected by a 2'->5' linkage and with a phosphate group at the 3'-terminus. It is a conjugate acid of Gp[2'-5']Ap[3'](3-). It is also related to or classified as guanyl ribonucleotide, adenyl ribonucleotide, (2'->5')-dinucleotide.
The molecule <smiles>CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O</smiles> is an N-sulfonylurea that is N-(2-carboxybenzenesulfonyl)urea bearing additional methyl and 4-methoxy-6-methyl-1,3,5-triazin-2-yl substituents at position N3. A foliar acting, post-emergence herbicide used to control broad-leaved weeds in cereals, normally used as the methyl variant. It has a role as a herbicide. It is a N-sulfonylurea, a methoxy-1,3,5-triazine and a member of benzoic acids.
The molecule <smiles>C(C[C@@H](C(=O)NO)N)CN=C(N)N</smiles> is an arginine derivative obtained by formal condensation of the carboxy group of L-arginine with the amino group of hydroxylamine. It is a hydroxamic acid, a L-arginine derivative and a member of guanidines.
The molecule <smiles>COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O</smiles> is an organic heteropentacyclic compound 6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinoline bering additional hydroxy and methoxy substituents at positions 10 and 11 respectively. It has a role as an apoptosis inducer, a plant metabolite, a topoisomerase inhibitor, an antifungal agent, an antibacterial agent, an antineoplastic agent and a platelet aggregation inhibitor. It is an organic heteropentacyclic compound, an aromatic ether, a secondary amino compound, a member of phenols and an aporphine alkaloid.
The molecule <smiles>O=C1C2=C(O)C3=C([C@@H](O)C[C@]([C@@H]3C(=O)OC)(O)CC)C(=C2C(=O)C4=C1C(O)=CC=C4O)O</smiles> is methyl (1R,2R,4S)-2-ethyl-2,4,5,7,10,12-hexahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>FC(S(O)(=O)=O)(F)F</smiles> is A one-carbon compound that is methanesulfonic acid in which the hydrogens attached to the methyl carbon have been replaced by fluorines. It is a conjugate acid of triflate. It is also related to or classified as perfluoroalkanesulfonic acid, one-carbon compound.
The molecule <smiles>C(\CCCCCCC(C(=O)O)O)=C\CCCCCCCC</smiles> is A 2-hydroxy fatty acid that is  oleic acid  which carries a hydroxy group at position 2. It is an orally bioavailable synthetic hydroxylated fatty acid which modulates the lipid content of cancer cell membranes and induces cell cycle arrest and apoptosis in several cancer cell lines. It has the role of antineoplastic agent. It has the role of antihypertensive agent. It has the role of apoptosis inducer. Its functional parent is oleic acid. It is a conjugate acid of 2-hydroxyoleate. It is also related to or classified as 2-hydroxy fatty acid .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5R,6S,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCNCC.[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O</smiles> is the diethylamine salt of ceruletide. It has the role of diagnostic agent. It has the role of gastrointestinal drug. It is also related to or classified as organoammonium salt.
The molecule <smiles>COC(=O)CCC(=O)O</smiles> is a dicarboxylic acid monoester that is succinic acid in which one of the carboxy groups has been converted to its methyl ester. It is a dicarboxylic acid monoester and a hemisuccinate.
The molecule <smiles>CC(=O)CCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O</smiles> is a hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1-hydroxy-5-oxohexyl substituent at position 2 (the S-enantiomer). It has a role as a metabolite. It is a polyketide, a polyphenol, a tetrahydroxyanthraquinone and a methyl ketone. It is a conjugate acid of a (S)-5'-oxoaverantin(1-).
The molecule <smiles>CCCCCC\C=C\CCCCCCCC(O)=O</smiles> is A straight-chain, monounsaturated, 16-carbon fatty acid with a trans-double bond at position C-9; the trans-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils. It is also related to or classified as long-chain fatty acid . It is also related to or classified as monounsaturated fatty acid.
The molecule <smiles>OC(=O)CCCCCCCCC(CCCCCCCC)O</smiles> is A hydroxy fatty acid that is octadecanoic acid carrying a hydroxy group at position 10. It has the role of bacterial xenobiotic metabolite. Its functional parent is octadecanoic acid. It is a conjugate acid of 10-hydroxyoctadecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy fatty acid.
The molecule <smiles>Cc1ccc(O)c(O)c1</smiles> is A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies. It has the role of antioxidant. It has the role of carcinogenic agent. It has the role of hapten. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as methylcatechol.
The molecule <smiles>C#CCN[C@@H]1CCC2=CC=CC=C12</smiles> is an indane that consists of 1-aminoindane bearing an N-propargyl substituent. A selective, irreversible monoamine oxidase-B inhibitor. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a neuroprotective agent. It is a secondary amine, a member of indanes and a terminal acetylenic compound.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)O)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-kanosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of an UDP-alpha-D-kanosamine.
The molecule <smiles>[Cl-].C[C@@H](C[N+](C)(C)C)OC(N)=O</smiles> is the (S)-enantiomer of bethanechol chloride. It is also related to or classified as bethanechol chloride .
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)CC3=CC(=CC=C3)F)C</smiles> is N-[(4S,7R,8R)-5-[(3-fluorophenyl)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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)O)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(10-hydroxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). Its functional parent is 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>Cc1ncsc1CCOP(O)(O)=O</smiles> is 4-methyl-5-(2-phosphonooxyethyl)thiazole. It has the role of Escherichia coli metabolite. It is a conjugate acid of 4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-). It is also related to or classified as monoalkyl phosphate, 1,3-thiazoles.
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)C3=CC=CC=C3F</smiles> is N-[(5S,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-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-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C(=C(C=CC1N)Cl)C(F)(F)F</smiles> is A monochlorobenzene that is the 3-trifluoromethyl derivative of 4-chloroaniline. It has the role of epitope. It is also related to or classified as chloroaniline, monochlorobenzenes, (trifluoromethyl)benzenes.
The molecule <smiles>C(C1C(C(C(C(=O)O1)O)O)O)O</smiles> is an aldonolactone obtained by formal oxidation of the anomeric position of any aldopyranose. It is an aldonolactone and a delta-lactone.
The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2)Br)Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 3', and 4' positions have been replaced by bromines.
The molecule <smiles>COC1=C(C=CC(=C1)CC(=O)C(=O)O)OCC2=CC=CC=C2</smiles> is 3-(3-methoxy-4-phenylmethoxyphenyl)-2-oxopropanoic acid. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>P1(O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC=4C(=NC=NC43)N)COP(=O)(O[C@H]5[C@@H](O[C@@H]([C@H]5O)CO1)N6C=NC=7C(NC(=NC76)N)=O)[O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2'-3'-cGAMP; major species at pH 7.3. Its functional parent is Gp[2'-5']Ap[3'](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)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-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=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H](C(=C2F)CO)O)O</smiles> is a triol that is (1S,2R)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol which is substituted by a 4-amino-2-oxopyrimidin-1(2H)-yl group at position 5. It is a cytidine analog which exhibits anticancer activity in several cancers, including gemcitabine-resistant tumours. It has a role as an antimetabolite, an antineoplastic agent, a prodrug, a DNA synthesis inhibitor and an apoptosis inducer. It is an organofluorine compound, a primary allylic alcohol and a triol.
The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a 7-hydroxyflavonol with additional hydroxy groups at positions 3 and 5 respectively; a growth inhibitor of breast tumor cells. It has a role as an antimicrobial agent, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor and a plant metabolite. It is a trihydroxyflavone and a 7-hydroxyflavonol.
The molecule <smiles>CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1</smiles> is the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent. It is also related to or classified as brompheniramine .
The molecule <smiles>O=C(OC[C@H]1O[C@@H](O[C@@H]2[C@@H]([C@]3(CC[C@@]4([C@H]([C@@]3(C2)C)[C@@H](OC)C=C5[C@H]4CC[C@@H](C5(C)C)O[C@@H]6OC[C@@H](O)[C@@H]([C@H]6O)O)C)C)[C@@H](CCC=C(C)C)C)[C@H](O)[C@H]([C@@H]1O)O)C</smiles> is Hebevinoside I.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCC1C(CCCCCCCC)O1)CCCCCCCCCCCCCCC</smiles> is 1-palmitoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). Its functional parent is 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>N[C@@H](CC(=C)C([O-])=O)C([O-])=O</smiles> is 4-methylene-L-glutamate(2-). Its functional parent is L-glutamate(2-). It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N</smiles> is a purine ribonucleoside 5'-tetraphosphate compound having a 5'-adenosyl residue at the P(1)-position and a 5'-guanosyl residue at the P(4)-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a purine ribonucleoside 5'-tetraphosphate, an adenosine 5'-phosphate and a guanosine 5'-phosphate.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)NCCCCNCCCN)NC(=O)C2C(O2)C(=O)O)O</smiles> is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52B acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 200 nM, 10 nM, and 7 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as a metabolite, an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and an EC 3.4.22.2 (papain) inhibitor. It is an epoxide, a monocarboxylic acid, a member of phenols, a primary amino compound and a secondary amino compound.
The molecule <smiles>[H][C@@]1(CCCCN1)C1=CN(CCC1)C(C)=O</smiles> is A piperidine alkaloid that is piperidine substituted by a 1-acetyl-1,4,5,6-tetrahydropyridin-3-yl group at position 2 (the 2R-stereoisomer). It has the role of teratogenic agent. It has the role of plant metabolite. It is also related to or classified as acetamides, piperidine alkaloid, N-acylpiperidine.
The molecule <smiles>[H][C@]12C=C(C)CC[C@]11[C@@H](C)CCC1=C(C)CC[C@H]2C(C)C</smiles> is A diterpene produced by a bacterial diterpene synthase from Chryseobacterium wanjuense. It has the role of bacterial metabolite. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
The molecule <smiles>[H][C@@]12[C@@H](O)[C@H](O)C(C)(C)[C@]11O[C@@](C)(O[C@@H]1CC1=CC=CC(C)=C1)[C@H]2C</smiles> is A diterpenoid isolated from the leaves of Rhododendron molle. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as toluenes, cyclic ether, tricyclic diterpenoid.
The molecule <smiles>[O-]C(=O)CCCCCCCCC(CCCCCCCC)O</smiles> is A hydroxy saturated fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroxyoctadecanoic acid.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy saturated fatty acid anion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7R,8R)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=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</smiles> is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-tetracosenoic acid. It is a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a (15Z)-tetracosenoic acid. It is a conjugate acid of a (15Z)-tetracosenoyl-CoA(4-).
The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of 7-carboxy-7-deazaguanine. The major form of 7-carboxy-7-deazaguanine at pH 7.3. It is a conjugate base of a 7-carboxy-7-deazaguanine.
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A beta-D-GlcpN-(1->6)-D-GlcpN in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucosamine. It is also related to or classified as beta-D-GlcN-(1->6)-D-GlcN .
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C</smiles> is N-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4S,7S,8S)-5-[cyclopropyl(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]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCCC(CCCCCCCC)O)CCCCCCCCCCCCCCCCC</smiles> is 1-stearoyl,2-(10-hydroxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). Its functional parent is 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>Cl[Pb]Cl</smiles> is an inorganic chloride consisting of two chlorine atoms covalently bound to a central lead atom. It is a lead coordination entity and an inorganic chloride.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is a glycosyloxyflavone that is myricetin with a beta-D-galactosyl residue attached at position 3. It has a role as a metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a pentahydroxyflavone and a glycosyloxyflavone. It derives from a beta-D-galactose and a myricetin.
The molecule <smiles>C1=CC(=C(C(=C1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It has a role as an Escherichia coli metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 2,3-dihydroxybenzoyl 5'-adenylate(1-).
The molecule <smiles>COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C</smiles> is A phenylalanine derivative that is methyl 4-aminophenylalaninate substituted by a tert-butoxycarbonyl on the alpha-Nitrogen atom. Its functional parent is phenylalanine. Its functional parent is tert-butanol.   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as carbamate ester, phenylalanine derivative.
The molecule <smiles>C(=O)(OC[C@H](COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)CCCCCCCC1C(CCCCCCCC)O1)CCCCCCCCCCCCCCCCC</smiles> is 1-stearoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phospho-L-serine(1-). Its functional parent is 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>OP(=O)(O)[O-]</smiles> is a monovalent inorganic anion that consists of phosphoric acid in which one of the three OH groups has been deprotonated. It is a monovalent inorganic anion and a phosphate ion. It is a conjugate base of a phosphoric acid. It is a conjugate acid of a hydrogenphosphate.
The molecule <smiles>CC1(CC(C(=O)O1)CCOS(=O)(=O)C2=CC=CC=C2)C</smiles> is a butan-4-olide having a 2-(phenylsulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester.
The molecule <smiles>O=C1O[C@H](CCCC(=O)CCC[C@@H]2[C@@H](C=3C1=C(O)C=C(OC)C3)O2)C</smiles> is (2R,4R,12S)-16-hydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),16,18-triene-8,14-dione. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3\NC(=O)C(C)C3=CC)C(C)=C2CCC(O)=O)c(CCC(O)=O)c1C</smiles> is A bilin that consists of 8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin bearing two oxo substituents at positions 1 and 19. It has the role of phytochrome chromophore. It is also related to or classified as bilins.
The molecule <smiles>C(/C=C/C(CCCCC)O)(O)=O</smiles> is A 4-hydroxynon-2-enoic acid in which the double bond has (E)-configuration. It is a conjugate acid of (E)-4-hydroxynon-2-enoate. It is also related to or classified as 4-hydroxynon-2-enoic acid .
The molecule <smiles>N[C@@H](CC(=C)C(N)=O)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-glutamine in which the hydrogens attached to the carbon gamma to the carboxy group are replaced by a methylene group. It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCC(O)C(O)=O</smiles> is A  long-chain fatty acid that is a derivative of myristic acid having a hydroxy substituent at C-2. It is a conjugate acid of 2-hydroxymyristate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C.Cl</smiles> is the hydrochloride salt of acebutolol, prepared using equimolar amounts of acebutolol and hydrogen chloride. It has a role as an anti-arrhythmia drug, a beta-adrenergic antagonist, an antihypertensive agent and a sympathomimetic agent. It contains an acebutolol(1+).
The molecule <smiles>CN1C=NC=C1CC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-methylhistidine; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3-methylhistidine.
The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)N1NC(=O)\C(=C/C2=CC=C(O2)[N+]([O-])=O)C1=O</smiles> is A PYR-41 that has (E)-configuration. It is also related to or classified as PYR-41 .