anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)N 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 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 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 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 CC1=C(C=C(C=N1)C(=O)O)O 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 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 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 [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 [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 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 CCCCC\C=C/C\C=C/CCCCCCCC([O-])=O CCCCC\C=C/C\C=C/CCCCCCCC([O-])=O 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 C1=CC=C(C=C1)C2=CC3=C(S2)N=CN(C3=O)CC(=O)NCC4=CC=CO4 C1=CC=C(C=C1)C2=CC3=C(S2)N=CN(C3=O)CC(=O)NCC4=CC=CO4 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 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 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 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 [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@H](C)CCCCC(=O)[O-] [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@H](C)CCCCC(=O)[O-] 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 [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)N)O)O 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 CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O)O 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 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 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 C1=CC=C(C=C1)[C@H]2[C@H](N[C@@H]2CO)CNC(=O)C3=CC=CC=C3F C1=CC=C(C=C1)[C@H]2[C@H](N[C@@H]2CO)CNC(=O)C3=CC=CC=C3F 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 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 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 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 OC(=O)c1ccccc1I(=O)=O OC(=O)c1ccccc1I(=O)=O 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 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 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 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 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 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 CC(C)CC1=CC=C(C=C1)C(C)C(=O)[O-] 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 C[NH+]1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC 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 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 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 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 [H][C@@]1(CSC(=N1)c1ccccc1O)C1SC[C@H](N1C)C(O)=O [H][C@@]1(CSC(=N1)c1ccccc1O)C1SC[C@H](N1C)C(O)=O 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 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O 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 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 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 is LSM-39520. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CC=C5 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 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 CCCCC/C=C/C=C/C(=O)O 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 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 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 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 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 CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 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 NC(=O)c1ccccc1 NC(=O)c1ccccc1 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 OC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21 OC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21 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 [O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl [O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 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 [Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O [Ga+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O 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 CC(S)C(C)CO CC(S)C(C)CO 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 [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 [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 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 C(=O)C(C(=O)[O-])O 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 C1C=CC2=CC=CC=C2O1 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 CC(C)C[C@@H](CC(=O)O)CN 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 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 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 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 [Zn++].[O-][N+]([O-])=O.[O-][N+]([O-])=O [Zn++].[O-][N+]([O-])=O.[O-][N+]([O-])=O 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 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 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 [Br-].C1=CC=CC2=C1C(C=3N(C(=[N+](C3C2=O)CC=4N=CC=NC4)C)CCOC)=O [Br-].C1=CC=CC2=C1C(C=3N(C(=[N+](C3C2=O)CC=4N=CC=NC4)C)CCOC)=O 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 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 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 CN[C@@H](CCCCN)C(=O)O 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 CC1CC(C2=C(C=CC(=C12)NC(=O)C3=CN(N=C3C(F)F)C)F)(C)C 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 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 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 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 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c1nc[nH]c2=O O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c1nc[nH]c2=O 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 CCC1=C(C(=O)C(N)=O)C2=C(OCC(=O)OC)C=CC=C2N1CC1=CC=CC=C1 CCC1=C(C(=O)C(N)=O)C2=C(OCC(=O)OC)C=CC=C2N1CC1=CC=CC=C1 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 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 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 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 CC(=O)NC[C@H]1[C@@H]([C@H](N1CC2=CN=CC=C2)CO)C3=CC=C(C=C3)C4=CCCC4 CC(=O)NC[C@H]1[C@@H]([C@H](N1CC2=CN=CC=C2)CO)C3=CC=C(C=C3)C4=CCCC4 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 NC(=[NH2+])NCCCC([NH3+])C(O)=O NC(=[NH2+])NCCCC([NH3+])C(O)=O 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 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 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 CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC 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 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 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-).
The molecule CCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)C=CC)CO CCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)C=CC)CO is LSM-39511. It is also related to or classified as benzenes , ring assembly , azetidines .