mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)OC)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O</smiles> is the methyl ester of amphotericin B. It has a role as an antifungal agent, an antiinfective agent and a metabolite. It is a macrolide, a monosaccharide derivative and a methyl ester. It derives from an amphotericin B.
The molecule <smiles>[H]C(C)=C([H])CCC1CCCC(=O)O1</smiles> is A member of the class of 2-pyranones that is tetrahydro-2H-pyran-2-one substituted by a pent-2-en-5-yl group at position 6. It is used as a flavouring agent and as an ingredient in perfumes. It has the role of flavouring agent. It has the role of fragrance. It has the role of plant metabolite. It is also related to or classified as 2-pyranones, olefinic compound.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)O)CCCCC)=C\CCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. Its functional parent is 13-hydroxyoctadecanoic acid. Its functional parent is oleic acid. It is a conjugate acid of 13-[(9Z)-octadecenoyloxy]octadecanoate.  It is also related to or classified as fatty acid ester . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC1(C2CCC(C2)(C1=O)C)C</smiles> is a carbobicyclic compound that is fenchane in which the hydrogens at position 2 are replaced by an oxo group. It is a component of essential oil from fennel (Foeniculum vulgare). It has a role as a plant metabolite. It is a fenchane monoterpenoid, a cyclic terpene ketone and a carbobicyclic compound.
The molecule <smiles>C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tripeptide composed of L-alanine, glycine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-proline.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C=C(C=N1)C(=O)O)O</smiles> is the 5-hydroxy-6-methyl derivative of nicotinic acid. It is a monohydroxypyridine and a member of methylpyridines. It derives from a nicotinic acid. It is a conjugate acid of a 5-hydroxy-6-methylpyridine-3-carboxylate.
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 3-oxochol-4-en-24-oyl-CoA(4-).
The molecule <smiles>[H][C@]12N=C(CC[C@@]11NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@@H](N[C@@H]3C=Cc4c(cc(nc4[C@H]3O)C(=O)O[C@H](C)[C@H](NC(=O)c3csc(n3)[C@@H](NC(=O)[C@H]3CSC(=N3)\C(NC(=O)[C@@H](NC(=O)c3csc1n3)[C@@H](C)O)=C\C)[C@](C)(O)[C@@H](C)O)c1nc2cs1)[C@H](C)O)[C@@H](C)CC)c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(N)=O</smiles> is A heterodetic cyclic peptide, in which the cyclisation step involves a formal lactonisation between the carboxy group of a quinaldic acid-based residue and a secondary alcohol. An antibiotic that inhibits bacterial protein synthesis. Also acts as an antitumor agent. It has the role of ferroptosis inducer. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antibacterial drug. It has the role of protein synthesis inhibitor. It has the role of apoptosis inducer. It is also related to or classified as heterodetic cyclic peptide.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC([O-])=O</smiles> is an octadecadienoate with cis- double bonds at the 9- and 12- positions; the conjugate base of linoleic acid. It has the role of plant metabolite. It has the role of human blood serum metabolite. Its functional parent is 9-HPODE(1-). It is also related to or classified as octadecadienoate .
The molecule <smiles>C1=CC=C(C=C1)C2=CC3=C(S2)N=CN(C3=O)CC(=O)NCC4=CC=CO4</smiles> is N-(2-furanylmethyl)-2-(4-oxo-6-phenyl-3-thieno[2,3-d]pyrimidinyl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-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>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@H](C)CCCCC(=O)[O-]</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of ascr#1. The conjugate base of ascr#1 and the major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)N)O)O</smiles> is a monosaccharide derivative that is the carboxamide of beta-D-glucuronic acid It is a monosaccharide derivative and a monocarboxylic acid amide. It derives from a beta-D-glucuronic acid.
The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O)O</smiles> is a C20 hydroxy fatty acid having (5S)-, (14R)- and (15S)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds. It has a role as a human metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a lipoxin B4(1-).
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@]7(C[C@H]([C@H]([C@H](O7)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-).
The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@H](N[C@@H]2CO)CNC(=O)C3=CC=CC=C3F</smiles> is 2-fluoro-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
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)CC3=CN=CN=C3</smiles> is 1-[(4S,7S,8S)-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]-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>OC(=O)c1ccccc1I(=O)=O</smiles> is A benzoic acid compound having an iodyl substituent at the ortho-position.  It is also related to or classified as organoiodine compound . It is also related to or classified as benzoic acids.
The molecule <smiles>COC1=C(O)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is A polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-octaprenyl group at position 6. It is a conjugate acid of 3-demethylubiquinone-8(1-).  It is also related to or classified as monohydroxy-1,4-benzoquinones . It is also related to or classified as polyprenylbenzoquinone.
The molecule <smiles>C1=C(C=C(C(=C1O)C2=C(C=C(C=C2OC3=C(C=C(C=C3OC4=C(C=C(C=C4O)O)O)O)O)O)O)O)O</smiles> is a phlorotannin that consists of biphenyl-2,2',4,4',6-pentol substituted by a 2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy substituent at position 6'. Isolated from the marine brown alga Ecklonia cava, it exhibits anti-allergic, antioxidant and hypoglycemic activities. It has a role as a metabolite, an antioxidant, an anti-allergic agent and a hypoglycemic agent. It is a phlorotannin and an aromatic ether. It derives from a phloroglucinol.
The molecule <smiles>CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ibuprofen.
The molecule <smiles>C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC</smiles> is an organic cation that is the conjugate acid of (R)-glaucine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-glaucine.
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)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-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>[H][C@@]1(CSC(=N1)c1ccccc1O)C1SC[C@H](N1C)C(O)=O</smiles> is A member of the class of thiazolidines that is (4R)-3-methyl-1,3-thiazolidine-4-carboxylic acid which is substituted at position 2 by a (4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A siderophore that is produced by Pseudomonas aeruginosa (via condensation of salicylic acid and two molecules of cysteine) as a mixture of two easily interconvertible diastereoisomers, pyochelin I (major) and pyochelin II (minor). The enantiomeric compounds, enant-pyochelin, are produced by Pseudomonas fluorescens. It has the role of metabolite. It has the role of siderophore.  It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid, thiazolidines.
The molecule <smiles>CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O</smiles> is A dipeptide that is the prodrug for ramiprilat, the active metabolite obtained by hydrolysis of the ethyl ester group. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of prodrug. It has the role of matrix metalloproteinase inhibitor. It has the role of cardioprotective agent. It has the role of bradykinin receptor B2 agonist. It is a conjugate acid of ramipril(1-). It is also related to or classified as ethyl ester .    It is also related to or classified as dipeptide . It is also related to or classified as dicarboxylic acid monoester, azabicycloalkane, cyclopentapyrrole.
The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-39520. 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=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CC=C5</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-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 <smiles>CCCCC/C=C/C=C/C(=O)O</smiles> is a polyunsaturated fatty acid that is decanoic acid (capric acid) which has been dehydrogenated to introduce double bonds with E configuration at positions 2-3 and 4-5. It is a medium-chain fatty acid and a polyunsaturated fatty acid.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is an N-acyl-D-glucosamine 1-phosphate where the N-acyl group is (R)-3-hydroxytetradecanoyl and carrying an additional (R)-3-hydroxytetradecanoyl group at the 3-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a lipid X(2-).
The molecule <smiles>CC(=C)C(CC/C(=C/CC/C(=C/C[C@]12C3=C(C=C(C=C3)O)O[C@]1(C(=O)C4=C(C=C(C=C4O2)O)O)O)/C)/C)O</smiles> is an extended flavonoid that is 5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one substituted by hydroxy groups at positions 1, 3, 8 and 10a and a 3-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-12-yl group at position 5a. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heterotetracyclic compound and a polyphenol.
The molecule <smiles>CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> is A dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by imidazol-1-ylmethyl, 2,4-dichlorophenyl, and [para-(4-acetylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is also related to or classified as dichlorobenzene .  It is also related to or classified as ether . It is also related to or classified as imidazoles, dioxolane, N-acylpiperazine, N-arylpiperazine.
The molecule <smiles>NC(=O)c1ccccc1</smiles> is an aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides. It is also related to or classified as benzamides.
The molecule <smiles>OC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21</smiles> is A carboxynaphthofluorescein compound having a carboxy substituent at the 5-position. It has the role of fluorochrome. Its functional parent is fluorescein (acid form). It is also related to or classified as carboxynaphthofluorescein.
The molecule <smiles>[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl</smiles> is A phenolate anion that is the conjugate base of pentachlorophenol; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as phenolate anion.
The molecule <smiles>[Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is the inorganic nitrate salt of gallium. It has the role of NMR chemical shift reference compound. It has the role of antibacterial agent. It has the role of antineoplastic agent. It is also related to or classified as gallium salt, inorganic nitrate salt.
The molecule <smiles>CC(S)C(C)CO</smiles> is an alkanethiol that is butan-1-ol substituted at positions 2 and 3 by methyl and sulfanyl groups respectively. It has the role of plant metabolite. It has the role of human metabolite.  It is also related to or classified as primary alcohol . It is also related to or classified as alkanethiol . It is also related to or classified as volatile organic compound.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O</smiles> is A bile acid taurine conjugate of  chenodeoxycholic acid. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is chenodeoxycholic acid. It is a conjugate acid of taurochenodeoxycholate. It is also related to or classified as bile acid taurine conjugate.
The molecule <smiles>C(=O)C(C(=O)[O-])O</smiles> is the conjugate base of 2-hydroxy-3-oxopropanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-3-oxopropanoic acid.
The molecule <smiles>C1C=CC2=CC=CC=C2O1</smiles> is a simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 3 and 4. It is a chromene and an organic heterobicyclic compound. It is a tautomer of a 4H-chromene.
The molecule <smiles>CC(C)C[C@@H](CC(=O)O)CN</smiles> is a gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues. It has a role as an anticonvulsant and a calcium channel blocker. It derives from a gamma-aminobutyric acid.
The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is dTDP-6-deoxy-L-talose. Its functional parent is dTDP-L-talose. It is a conjugate acid of dTDP-6-deoxy-L-talose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>[Zn++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is an inorganic nitrate salt having zinc(2+) as the couterion. It has the role of NMR chemical shift reference compound. It is also related to or classified as inorganic zinc salt, inorganic nitrate salt.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA.
The molecule <smiles>[Br-].C1=CC=CC2=C1C(C=3N(C(=[N+](C3C2=O)CC=4N=CC=NC4)C)CCOC)=O</smiles> is an organic bromide salt consisting of sepantronium cations and bromide anions. It has been found to selectively inhibit survivin (BIRC5) gene promoter activity and to down-regulate survivin in vitro, so leading to induction of apoptosis. It has the role of survivin suppressant. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as organic bromide salt.
The molecule <smiles>C1=C(C=[N+](C=C1C(=O)[S-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the sulfanylcarbonyl and phosphate OH groups of 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is a conjugate base of a 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate.
The molecule <smiles>CN[C@@H](CCCCN)C(=O)O</smiles> is a N-methyl-L-amino acid that is the N(alpha)-methyl derivative of L-lysine. It is a L-lysine derivative and a N-methyl-L-alpha-amino acid.
The molecule <smiles>CC1CC(C2=C(C=CC(=C12)NC(=O)C3=CN(N=C3C(F)F)C)F)(C)C</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 7-fluoro-1,1,3-trimethylindan-4-amine. It is a member of pyrazoles, a secondary carboxamide, a member of indanes and an organofluorine compound.
The molecule <smiles>CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-oct-2-enoyl-CoA; major species at pH 7.3. It is also related to or classified as 4-saturated trans-2-enoyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c1nc[nH]c2=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 9-riburonosylhypoxanthine; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CCC1=C(C(=O)C(N)=O)C2=C(OCC(=O)OC)C=CC=C2N1CC1=CC=CC=C1</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of varespladib with methanol. It is a potential therapy for the treatment of snakebite envenomings in which toxicity depends on the action of PLA2s. It has the role of anti-inflammatory drug. It has the role of antidote. It has the role of prodrug. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor. Its functional parent is varespladib. It is also related to or classified as primary carboxamide .   It is also related to or classified as methyl ester . It is also related to or classified as benzenes, indoles, aromatic ether.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO</smiles> is A high-mannose oligosaccharide that is alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the terminal (1->3)- and (1->6)-attached mannosyl groups have been gylcosylated at positions 2 and 3 respectively by 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl groups. Its functional parent is alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc. It is also related to or classified as high-mannose oligosaccharide, amino nonasaccharide.
The molecule <smiles>CC(=O)NC[C@H]1[C@@H]([C@H](N1CC2=CN=CC=C2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]acetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>NC(=[NH2+])NCCCC([NH3+])C(O)=O</smiles> is argininium(2+). It is a conjugate acid of argininium(1+). It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC([C@@H](C(=O)O)N)O</smiles> is a ribonucleoside 5'-monophosphate that is wyosine 5'-monophosphate substituted at position 7 by a 2-hydroxy-3-amino-3-carboxypropyl group. It derives from a guanosine. It is a tautomer of a 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC</smiles> is a diacylglycerol 40:0 in which the acyl groups at positions 1 and 2 are octadecanoyl and docosanoyl respectively. It is a diacylglycerol 40:0 and a 1,2-diacyl-sn-glycerol. It derives from an octadecanoic acid and a docosanoic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O[C@@]8(C[C@H]([C@H]([C@H](O8)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A where the free primary hydroxy group of lipid A has a branched heptasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-).