anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O is an anthocyanin cation. It derives from a pelargonidin. It is a conjugate acid of a pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine.
The molecule C(C(=O)C(=O)[O-])P(=O)=O is a 2-oxo monocarboxylic acid anion arising from deprotonation of the carboxy and hydroxyphosphinyl groups of (hydroxyphosphinyl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[hydroxy(oxido)phosphoranyl]pyruvic acid.
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O is a galactotriose consisting of two beta-D-galatopyranose residues and a D-galactopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds.
The molecule OC(=O)CCC[C@@H](\C=C\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1 OC(=O)CCC[C@@H](\C=C\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1 is A chartaceone A with 2S, 5''S-configuration. It is also related to or classified as chartaceone A  .
The molecule O1C(C=C2C=3C=C4NC=5[C@@]6([C@@]7([C@](O)([C@@]89O[C@@H]8[C@@H](O)[C@H](O[C@H]9CC7)C(=C)C)CC[C@H]6CC5C4=CC3C[C@@H]2C1(C)C)C)C)(C)C O1C(C=C2C=3C=C4NC=5[C@@]6([C@@]7([C@](O)([C@@]89O[C@@H]8[C@@H](O)[C@H](O[C@H]9CC7)C(=C)C)CC[C@H]6CC5C4=CC3C[C@@H]2C1(C)C)C)C)(C)C is Janthitrem D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@H]2[C@@H]([C@H](OC2OC[C@@H]3[C@H]([C@@H](C(O3)O)O)O)CO)O)O)O)O)O is a trisaccharide consisting of D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->2) and (1->5) glycosidic bonds. It derives from a D-Manp-(1->2)-D-Araf.
The molecule [C@@]123[C@@]4([C@H](C[C@@]5([C@@]1(CCC6=C5COC6=O)C)[H])O4)[C@@H]([C@]7([C@H](CO)C)[C@H]([C@@H]2O3)O7)O [C@@]123[C@@]4([C@H](C[C@@]5([C@@]1(CCC6=C5COC6=O)C)[H])O4)[C@@H]([C@]7([C@H](CO)C)[C@H]([C@@H]2O3)O7)O is A tetracyclic diterpenoid with formula C20H24O7, originally isolated from the roots and leaves of Tripterygium wilfordii. It has the role of xenobiotic metabolite . It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as tetracyclic diterpenoid .
The molecule OC(=O)CCC[C@H](\C=C\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1 OC(=O)CCC[C@H](\C=C\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1 is A chartaceone A with 2S, 5''R-configuration. It is also related to or classified as chartaceone A  .
The molecule CC(C)C[C@H](C(=O)[O-])NC(=O)C is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-leucine: major species at pH 7.3. It is a conjugate base of a N-acetyl-D-leucine. It is an enantiomer of a N-acetyl-L-leucinate.
The molecule CCC(C(C(=O)O)O)C(=O)O is the 2-hydroxy-3-ethyl derivative of succinic acid. It derives from a succinic acid. It is a conjugate acid of a 3-ethylmalate(2-).
The molecule C(CC(=O)[O-])[C@H](C(=O)[O-])[NH3+].[Na+] is an optically active form of monosodium glutamate having D-configuration. It contains a D-glutamate(1-). It is an enantiomer of a monosodium L-glutamate.
The molecule C1=CC=C(C=C1)[C@@]2(C[C@@]2([H])NC3CCNCC3)[H] C1=CC=C(C=C1)[C@@]2(C[C@@]2([H])NC3CCNCC3)[H] is GSK-LSD1. It has the role of EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor . It is also related to or classified as organic molecular entity .
The molecule C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)O)C)C)[O-])O)/C is a phenolate anion obtained by deprotonation of the 5-hydroxy group of 27-O-demethylrifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 27-O-demethylrifamycin SV.
The molecule OC(=O)CCC[C@@H](\C=C\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1 OC(=O)CCC[C@@H](\C=C\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1 is A chartaceone A with 2R, 5''S-configuration. It is also related to or classified as chartaceone A  .
The molecule CN1C2=CC=CC=C2SC3=C1C=C(C=C3)CC(=O)O is phenothiazine substituted at nitrogen by a methyl group and at C-2 by a carboxymethyl group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It derives from a 10H-phenothiazine.
The molecule COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O is A monomethoxyflavone that is quercetin methylated at position 7. It has the role of antioxidant . It has the role of metabolite . It has the role of anti-inflammatory agent . Its functional parent is quercetin . It is a conjugate acid of rhamnetin-3-olate . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  .
The molecule O1CC=2[C@]3([C@](CCC2C1=O)(C=4C(CC3)=C(OC)C(=CC4)C(C)C)C)[H] O1CC=2[C@]3([C@](CCC2C1=O)(C=4C(CC3)=C(OC)C(=CC4)C(C)C)C)[H] is A tetracyclic diterpenoid with formula C21H26O3, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite .   It is also related to or classified as gamma-lactone  . It is also related to or classified as tetracyclic triterpenoid , aromatic ether , organic heterotetracyclic compound .
The molecule [O-]C(=O)C(=O)\C=C/c1ccccc1C([O-])=O [O-]C(=O)C(=O)\C=C/c1ccccc1C([O-])=O is dicarboxylate anion of (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid. It is also related to or classified as oxo dicarboxylic acid dianion .
The molecule OC(=O)CCC[C@H](\C=C\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1 OC(=O)CCC[C@H](\C=C\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1 is A chartaceone A with 2R, 5''R-configuration. It is also related to or classified as chartaceone A  .
The molecule CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)O)NC(=O)C is a 27-membered polypeptide comprising the sequence Ac-Asp-Pro-Met-Ser-Ser-Thr-Tyr-Ile-Glu-Glu-Leu-Gly-Lys-Arg-Glu-Val-Thr-Ile-Pro-Pro-Lys-Tyr-Arg-Glu-Leu-Leu-Ala-NH2. An acetylated synthetic peptide from human calpastatin that strongly inhibits both calpains I and II but not papain (a cysteine protease) or trypsin (a serine protease). It has a role as an EC 3.4.22.52 (calpain-1) inhibitor and an EC 3.4.22.53 (calpain-2) inhibitor.
The molecule C([C@H](C(=O)O)O)S(=O)(=O)O is a 3-sulfolactic acid. It is a conjugate acid of a (S)-3-sulfonatolactate(2-). It is an enantiomer of a (R)-3-sulfolactic acid.
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12C[C@@]3(C)CC[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2 [H][C@]12C[C@@]3(C)CC[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2 is Dolabellane analog-8. It has the role of metabolite . It is also related to or classified as epoxide  .
The molecule C1[C@H]([C@@H]([C@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O is a disaccharide that is D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside, a beta-D-galactoside and a glycosylxylose. It derives from a D-xylopyranose.
The molecule C/C=C(\\C)/C(=O)OC1CC(C(OC1C)OC(C)CCCCCCC(=O)O)O is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and a monocarboxylic acid. It derives from an ascr#10 and an (8R)-8-hydroxynonanoic acid.
The molecule C1C(=O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@@]4([C@H]([C@@H](C[C@@H]5O)C(OC)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C C1C(=O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@@]4([C@H]([C@@H](C[C@@H]5O)C(OC)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C is A pentacyclic triterpenoid with formula C31H48O4, originally isolated from the roots of Tripterygium regelii. It has the role of plant metabolite . It is also related to or classified as methyl ester  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid , cyclic ketone .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C is N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. 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=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CN=C4 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CN=C4 is N-[(4R,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]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)SCC[NH3+] is the organic cation that is the conjugate acid of S-acetylcysteamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a S-acetylcysteamine.
The molecule C=1C=CC(=C(C1)C(=O)OCC(CC)CCCC(=O)O)C(=O)O C=1C=CC(=C(C1)C(=O)OCC(CC)CCCC(=O)O)C(=O)O is A phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 5-(hydroxymethyl)heptanoic acid. It is a urinary metabolite of diethylhexyl phthalate. It has the role of xenobiotic . It is also related to or classified as phthalic acid monoester .
The molecule [H][C@]12C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2 [H][C@]12C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2 is Dolabellane analog-7. It has the role of metabolite . It is also related to or classified as ketone  .
The molecule CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C is a polyketide obtained by hydrolysis of the pyranone ring of lovastatin. It has a role as an Aspergillus metabolite, an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor, a teratogenic agent and a drug metabolite. It is a carbobicyclic compound, a dihydroxy monocarboxylic acid, a polyketide and a fatty acid ester. It derives from a lovastatin and a (S)-2-methylbutyric acid. It is a conjugate acid of a mevinolinate.
The molecule CNCCC(=O)O is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a methylamino group. It is a beta-amino acid and a secondary amino compound. It derives from a beta-alanine.
The molecule COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)cc1 COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)cc1 is A monomethoxyflavone that is apigenin in which the hydroxy group at position 7 is methylated. It has the role of metabolite . Its functional parent is apigenin . It is a conjugate acid of genkwanin(1-) . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as dihydroxyflavone .
The molecule CCCCCC#CC/C=C\\CCCCCCCC(=O)[O-] is a long-chain fatty acid anion and the conjugate base of crepenynic acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a (9Z)-octadec-9-en-12-ynoic acid.
The molecule [C@H]1([C@@H]([C@@H](OC([C@H]1O)C(=O)O)O)O)O is a linear copolymer macromolecule composed of homopolymeric blocks of 1->4-linked beta-D-mannuronic acid and alpha-L-guluronic acid residues, covalently linked together in different sequences or blocks. It has a role as a hematologic agent. It is a copolymer macromolecule, a heteroglycan and an exopolysaccharide. It is a conjugate acid of an alginate.
The molecule C(=O)(O)P(=O)(O)O is phosphoric acid in which one of the hydroxy groups is replaced by a carboxylic acid group. It is used as the trisodium salt as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug, a sodium-dependent Pi-transporter inhibitor and a HIV-1 reverse transcriptase inhibitor. It is a one-carbon compound, a member of phosphonic acids and a carboxylic acid. It derives from a phosphonic acid and a formic acid. It is a conjugate acid of a phosphonatoformate and a phosphonoformate(2-).
The molecule [H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)[C@H](C[C@@H]2C(C)=C)OC(C)=O [H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)[C@H](C[C@@H]2C(C)=C)OC(C)=O is (1R,3E,7E,11S,12S,14S)-14-Acetoxy-3,7,18-dolabellatriene. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule O1[C@](CC2=C1C=CC3=C2OC(=O)C=C3)([H])C(OC(=O)/C(/C)=C\C)(C)C O1[C@](CC2=C1C=CC3=C2OC(=O)C=C3)([H])C(OC(=O)/C(/C)=C\C)(C)C is an alpha,beta-unsaturated carboxylic ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has the role of antineoplastic agent . It has the role of hepatoprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It has the role of rat metabolite . Its functional parent is angelic acid . It is also related to or classified as furanocoumarin , alpha,beta-unsaturated carboxylic ester .
The molecule C[C@H]1[C@]2(O)[C@@H](C[C@]3([C@]4([C@](CC[C@]13CO2)([C@]5(CC[C@]6(CC[C@@](C[C@]6([C@@]5(CC4)C)[H])(C)C(=O)O)C)C)[H])C)[H])O C[C@H]1[C@]2(O)[C@@H](C[C@]3([C@]4([C@](CC[C@]13CO2)([C@]5(CC[C@]6(CC[C@@](C[C@]6([C@@]5(CC4)C)[H])(C)C(=O)O)C)C)[H])C)[H])O is A tricyclic diterpenoid having formula C30H48O5, originally isolated from the bark of Tripterygium wilfordii. It is also related to or classified as diol  . It is also related to or classified as hydroxy monocarboxylic acid , cyclic hemiketal , hexacyclic triterpenoid .
The molecule C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C is 1-(3,5-dichlorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [Be+2].[O-]S(=O)(=O)[O-] is a metal sulfate in which the metal is beryllium (in the +2 oxidation state) and the ratio of beryllium to sulfate is 1:1. It has a role as an allergen. It contains a beryllium(2+).
The molecule [H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)[C@@H](O)C[C@@H]2C(C)=C [H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)[C@@H](O)C[C@@H]2C(C)=C is (1R,3E,7E,11S,12S,14S)-14-Hydroxy-3,7,18-dolabellatriene. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C1=CC=C2C(=C1)C(=CC(=O)C2=O)S(=O)(=O)O is an arenesulfonic acid that is 1,2-naphthoquinone substituted at position 4 with a sulfonic acid group. Used principally as a reagent in colorimetric determinations. It has a role as a colorimetric reagent. It is an arenesulfonic acid and a naphthalenone.
The molecule S([C@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OCC(O)C(O)(C)C)C=C2)C S([C@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OCC(O)C(O)(C)C)C=C2)C is Bilain B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1 Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1 is flavone substituted with hydroxy groups at C-4', -5, -6 and -7. It has the role of metabolite . Its functional parent is apigenin . It is a conjugate acid of scutellarein(1-) . It is also related to or classified as tetrahydroxyflavone  .
The molecule C1CN(CCC1C(=O)N2CCC(CC2)C(=O)NCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N)C(=O)CCOCCOCCNC(=O)CCCC4=CNC5=CC=CC=C54 is a dipeptide that consists of two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a dipeptide.
The molecule CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)N4CCC5=CC6=C(C=C54)C7(CCN(CC7)C)CO6 is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has a role as a serotonergic antagonist. It is an organic heterotetracyclic compound, an azaspiro compound, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a SB 224289(1+).
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)O is a glycol that is octacosane bearing two hydroxy substituents located at positions 1 and 2. It derives from an octacosane.
The molecule [H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)=C [H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)CC[C@@H]2C(C)=C is (1R,3E,7E,11S,12S)-3,7,18-Dolabellatriene. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule COC1=CC(=NC(=C1)C2=CC=CC=N2)CO is a pyridine alkaloid that is 2,2'-bipyridine substituted at position 6 by a hydroxymethyl group and at position 4 by a methoxy group. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a pyridine alkaloid, a monohydroxypyridine and an aromatic ether. It derives from a hydride of a 2,2'-bipyridine.
The molecule CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxide with the exocyclic nitrogen of 2-aminopyridine. A non-steroidal anti-inflammatory drug of the oxicam class, it is used to relieve pain and works by preventing the production of endogenous prostaglandins involved in the mediation of pain, stiffness, tenderness and swelling. It has the role of non-steroidal anti-inflammatory drug . It has the role of analgesic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of antirheumatic drug . It has the role of cyclooxygenase 1 inhibitor .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as pyridines , benzothiazine .
The molecule CSCC[C@@H](NC(C)=O)C(O)=O CSCC[C@@H](NC(C)=O)C(O)=O is an N-acetyl-D-amino acid in which the amino acid is D-methionine. It is a conjugate acid of N-acetyl-D-methionine(1-) . It is also related to or classified as N-acetylmethionine  . It is also related to or classified as N-acetyl-D-amino acid , D-methionine derivative .
The molecule [H][C@@]12CC\C(C)=C\CC\C(C)=C/C[C@@]1(C)C(=O)C[C@@H]2C(C)=C [H][C@@]12CC\C(C)=C\CC\C(C)=C/C[C@@]1(C)C(=O)C[C@@H]2C(C)=C is rel-(1R,3Z,7E,11S,12S)-14-Oxo-3,7,18-dolabellatriene. It has the role of metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as dolabellane diterpenoid .
The molecule CCCCC[C@H](CC(=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 is an (R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctanoic acid. It is a hydroxy fatty acyl-CoA and a (R)-3-hydroxyacyl-CoA. It derives from an octanoyl-CoA and a (R)-3-hydroxyoctanoic acid. It is a conjugate acid of a (R)-3-hydroxyoctanoyl-CoA(4-).
The molecule CCCCCCO is a primary alcohol that is hexane substituted by a hydroxy group at position 1. It has a role as a plant metabolite. It is a primary alcohol and a hexanol.
The molecule S(CCC1NC(=O)C(NC1=O)CC2=CC=C(O)C=C2)C S(CCC1NC(=O)C(NC1=O)CC2=CC=C(O)C=C2)C is 3-(4-Hydroxybenzyl)-6-[2-(methylsulfanyl)ethyl]-2,5-piperazinedione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F is N-[(4R,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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 CCCCCCCC(=O)CC(=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 is tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a 3-oxodecanoyl-CoA.
The molecule [H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)C(=O)C[C@@H]2C(C)=C [H][C@@]12CCC(C)=CCC\C(C)=C\C[C@@]1(C)C(=O)C[C@@H]2C(C)=C is (3S,3aS,6E,10E,12aR)-6,10,12a-trimethyl-3-(prop-1-en-2-yl)-3,3a,4,5,8,9,12,12a-octahydrocyclopenta[11]annulen-1(2H)-one. It has the role of metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as dolabellane diterpenoid .
The molecule C1=CC(=O)C(C(=C1)C(=O)O)N is an oxo carboxylic acid that is the 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilic acid. It is an oxo carboxylic acid and an amino acid. It is a conjugate acid of a 2,3-dihydro-3-oxoanthranilate. It is a tautomer of a 3-hydroxyanthranilic acid.
The molecule CN1C(=O)[N+](=O)C(=O)C(C)(C1=O)C1=CCCCC1 CN1C(=O)[N+](=O)C(=O)C(C)(C1=O)C1=CCCCC1 is an organic cation that is 1,2,4,6-tetraoxohexahydropyrimidin-1-ium substituted by a cyclohex-1-en-1-yl group at position 5 and methyl groups at positions 3 and 5. It is also related to or classified as organic cation .