anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[NH2+]C(CCC1=NC=C(N1)C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-] is conjugate base of 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine where both carboxy groups are anionic and both the primary and secondary amino groups are protonated; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine.
The molecule [H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1 [H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1 is clomiphene citrate. It has the role of anti-estrogen . It is also related to or classified as citrate salt .
The molecule [NH3+]CC([O-])=O [NH3+]CC([O-])=O is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine. It is also related to or classified as amino-acid zwitterion .
The molecule C12=C(N=C(C([C@H](C)O)=O)CN1)C(NC(=N2)N)=O C12=C(N=C(C([C@H](C)O)=O)CN1)C(NC(=N2)N)=O is A sepiapterin with L configuration. It is also related to or classified as sepiapterin  .
The molecule C(CC(=O)O)C1C(=O)NC(=O)N1 is a imidazolidine-2,4-dione that is hydantoin substituted by a 2-carboxyethyl group at position 4. It has a role as a metabolite and a mouse metabolite. It is an imidazolidine-2,4-dione and a monocarboxylic acid. It derives from a hydantoin. It is a conjugate acid of a hydantoin-5-propionate.
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)[NH3+])O)O)O is conjugate acid of 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside arising from protonation of the nitrogen. It is a conjugate acid of a 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside.
The molecule CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)[NH+](C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)O is an organic cation that is the conjugate acid of demethylmacrocin, 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 base of a demethylmacrocin.
The molecule C=1[C@]2([C@]3([C@@]([C@H](OC(=O)CCCCCCCCCCCCC)[C@H]([C@@]2([C@]4([C@@](C(=O)C(=C4)C)(CC1CO)O)[H])O)C)(C3(C)C)OC(=O)C)[H])[H] C=1[C@]2([C@]3([C@@]([C@H](OC(=O)CCCCCCCCCCCCC)[C@H]([C@@]2([C@]4([C@@](C(=O)C(=C4)C)(CC1CO)O)[H])O)C)(C3(C)C)OC(=O)C)[H])[H] is A phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It is a major active constituent of the seed oil of Croton tiglium. It has been used as a tumour promoting agent for skin carcinogenesis in rodents and is associated with increased cell proliferation of malignant cells. However its function is controversial since a decrease in cell proliferation has also been observed in several cancer cell types. It has the role of antineoplastic agent . It has the role of carcinogenic agent . It has the role of mitogen . It has the role of protein kinase C agonist . It has the role of apoptosis inducer . It has the role of reactive oxygen species generator . It has the role of plant metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as acetate ester  . It is also related to or classified as diester  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as phorbol ester .
The molecule NC1=C(F)C(=NC(C(=O)OCC#N)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1 NC1=C(F)C(=NC(C(=O)OCC#N)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1 is A carboxylic ester resulting from the formal condensation of the carboxy group of indolauxipyr with hydroxyacetonitrile. It is a herbicide developed by Corteva Agriscience. It has the role of herbicide . Its functional parent is indolauxipyr .  It is also related to or classified as nitrile  . It is also related to or classified as carboxylic ester  . It is also related to or classified as fluoroindole , aminopyridine , chloropyridine .
The molecule C1CCN(CC1)C(=O)[C@@]2([C@@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4N=[N+]=[N-])CCS(=O)(=O)C5=CC=CC=C5 C1CCN(CC1)C(=O)[C@@]2([C@@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4N=[N+]=[N-])CCS(=O)(=O)C5=CC=CC=C5 is [(4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(1-piperidinyl)methanone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1-methyl-1H-indazole-3-carboxylic acid with the primary amino group of (3-endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine. A selective 5-HT3 receptor antagonist, it is used (generally as the monohydrochloride salt) to manage nausea and vomiting caused by cancer chemotherapy and radiotherapy, and to prevent and treat postoperative nausea and vomiting. It has a role as a serotonergic antagonist and an antiemetic. It is a member of indazoles, a monocarboxylic acid amide and a tertiary amino compound.
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O is a (1->3)-beta-D-glucan consisting of five D-glucosyl residues linked in a linear sequence. It has a role as an epitope.
The molecule C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N is a pyridinemonocarboxylic acid that is pyridine-2-carboxylic acid which is substituted by a chloro group at positions 3,5 and 6, and by an amino group at position 4. It is a systemic herbicide used to control deeply rooted herbaceous weeds and woody plants in rights-of-way, forestry, range lands, pastures, and small grain crops. It has a role as a herbicide and a synthetic auxin. It is an aminopyridine, a pyridinemonocarboxylic acid, a chloropyridine and an organochlorine pesticide. It derives from a picolinic acid.
The molecule O(C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)O1)P(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=CN=C4N)O)(=O)O O(C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)O1)P(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=CN=C4N)O)(=O)O is the 1''-phosphate derivative of ADP-alpha-D-ribose. It is a conjugate acid of ADP-alpha-D-ribose 1''-phosphate(4-) . It is also related to or classified as ADP-alpha-D-ribose  . It is also related to or classified as ribose monophosphate .
The molecule NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O is L-argininium(2+). It is a conjugate acid of L-argininium(1+) . It is also related to or classified as argininium(2+)  .
The molecule C1(=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])[2H] C1(=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])[2H] is benzene-d6. It has the role of NMR solvent . It is also related to or classified as volatile organic compound , benzenes , aromatic annulene , deuterated compound .
The molecule NC1=C(F)C(=NC(C(O)=O)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1 NC1=C(F)C(=NC(C(O)=O)=C1Cl)C1=C(F)C2=C(C=CN2)C=C1 is A fluoroindole that is indole substituted by a 4-amino-6-carboxy-5-chloro-3-fluoropyridin-2-yl group at position 6 and by a fluoro group at position 7. It is a herbicide developed by Corteva Agriscience and sold as the corresponding ester, indolauxipyr-cyanomethyl. It has the role of herbicide . It is also related to or classified as fluoroindole , pyridinemonocarboxylic acid , aminopyridine , chloropyridine .
The molecule COC(=O)C1(CCCCC1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@H](CC4=CC=CC=C4)O COC(=O)C1(CCCCC1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@H](CC4=CC=CC=C4)O is 1-[(3R,3aR)-3-[(1S)-1-hydroxy-2-phenylethyl]-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrol-2-yl]-1-cyclohexanecarboxylic acid methyl ester. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule COC(=O)C1=C(C=CC2=C1C(=O)C3=C(C=CC=C3O2)O)O is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8 and an oxo group at position 9. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of xanthones, a polyphenol, an aromatic ether and a methyl ester.
The molecule C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O is the delta-lactam obtained by formal oxidation at the 2-position of sparteine. The major alkaloid from the seeds of Lupinus exaltatus, L. mexicanus and L. rotundiflorus, it is among the most important of the tetracyclic quinolizidine alkaloids. It is a quinolizidine alkaloid, a tertiary amine and a delta-lactam. It is a conjugate base of a lupanine(1+). It derives from a hydride of a sparteine.
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O is tetraanion of ADP-alpha-D-ribose 1''-phosphate arising from deprotonation of phosphate and diphosphate functions. Major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)O C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)O is A monocarboxylic acid that is heptadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a conjugate acid of 17-(4-hydroxyphenyl)heptadecanoate .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid .
The molecule COc1ccc(cc1)-c1cc(=O)c2c(O)cc(OC)cc2o1 COc1ccc(cc1)-c1cc(=O)c2c(O)cc(OC)cc2o1 is A dimethoxyflavone  that is the 7,4'-dimethyl ether derivative of apigenin. It has the role of plant metabolite . Its functional parent is apigenin . It is also related to or classified as dimethoxyflavone , monohydroxyflavone .
The molecule C=1(OC(=C(C1C)C(=O)[O-])CCC([O-])=O)CCC C=1(OC(=C(C1C)C(=O)[O-])CCC([O-])=O)CCC is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .
The molecule C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)OP(=O)(O)O)O is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae.
The molecule CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O is A carbohydrate-containing antibiotic produced by the actinomyces Streptomyces lincolnensis. It has the role of antimicrobial agent . It has the role of bacterial metabolite .     It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as carbohydrate-containing antibiotic , S-glycosyl compound , pyrrolidinecarboxamide , L-proline derivative .
The molecule CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 is A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has the role of anticoronaviral agent . It has the role of antidepressant . It has the role of serotonergic drug . It has the role of serotonergic antagonist . It has the role of serotonin uptake inhibitor . It has the role of EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor . Its functional parent is imipramine . It is also related to or classified as dibenzoazepine  .
The molecule C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O.OS(=O)(=O)[O-] is an azaheterocycle sulfate salt that is a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is an azaheterocycle sulfate salt, a triazole antifungal drug and a conazole antifungal drug. It contains an isavuconazonium.
The molecule C1=C(C=C(C=C1O)I)[N+](=O)[O-] is phenol substituted with iodo and nitro groups at the 3 and 5 positions respectively. It is an organoiodine compound and a member of 3-nitrophenols.
The molecule CCN(C[C@@H]1[C@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3 CCN(C[C@@H]1[C@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3 is N-ethyl-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]cyclopropanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC=NC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC=NC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N is 4-[4-[(1S,5R)-3-[oxo(pyridin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .
The molecule CC[C@@](C)(O)[C@@H](O)C([O-])=O CC[C@@](C)(O)[C@@H](O)C([O-])=O is (2R,3R)-2,3-dihydroxy-3-methylpentanoate. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is valerate . It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule COC1=C(OC)C=C2C(CCN(C)CC3=C(CC2=O)C=CC(OC)=C3OC)=C1 COC1=C(OC)C=C2C(CCN(C)CC3=C(CC2=O)C=CC(OC)=C3OC)=C1 is A dibenzazecine alkaloid that is 5,7,8,14-tetrahydrodibenzo[c,g]azecin-13(6H)-one substituted by a methyl group at position 6 and by methoxy groups at positions 3, 4, 10, and 11. It has the role of plant metabolite . It is also related to or classified as aromatic ether , dibenzazecine alkaloid , tertiary amino compound .
The molecule C=1[C@@]2([C@@]([C@]3([C@@](C(=O)C(=C3)C)(CC1CO)O)[H])([C@H](C)[C@H]([C@@]4([C@]2(C4(C)C)[H])O)O)O)[H] C=1[C@@]2([C@@]([C@]3([C@@](C(=O)C(=C3)C)(CC1CO)O)[H])([C@H](C)[C@H]([C@@]4([C@]2(C4(C)C)[H])O)O)O)[H] is A diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as enone  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclic ketone , tetracyclic diterpenoid .
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=NC7=C6N=C(NC7=O)N)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=NC1=C(N=CN=C19)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)OP(=O)(O)O)O is an RNA fragment comprised of seven guanosine, five uridine, eight cytidine and four adenosine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-U-U-G-G-C-G-A-C-G-U-C-C-C-A-C-A-U-G-A-G-C-C. It has a role as an epitope.
The molecule C1CCC(CC1)C(=O)NC2=NC=C(S2)CC3=CC=CC4=CC=CC=C43 is a monocarboxylic acid amide obtained by the formal condensation of cyclohexanecarboxylic acid with the amino group of 5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine. It has been shown to exhibit antifungal activity. It has a role as an antifungal agent. It is a member of 1,3-thiazoles, a member of naphthalenes and a monocarboxylic acid amide. It derives from a cyclohexanecarboxylic acid.
The molecule CC1=C(CCC([O-])=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Mg--]4(N2C1=C8)N56)C(C)=C3CCC([O-])=O CC1=C(CCC([O-])=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Mg--]4(N2C1=C8)N56)C(C)=C3CCC([O-])=O is the conjugate base of magnesium protoporphyrin, formed by deprotonation of the carboxyethyl groups at C-13 and C-17. It is the principal species at pH 7.3. It is also related to or classified as magnesium porphyrin .
The molecule N1(CCC2=C(C(CC3=C(C1)C(=C(C=C3)O)OC)=O)C=C4C(=C2)OCO4)C N1(CCC2=C(C(CC3=C(C1)C(=C(C=C3)O)OC)=O)C=C4C(=C2)OCO4)C is product of reaction described in DOI:10.1016/S0040-4039(00)96715-7. It is also related to or classified as dibenzazecine alkaloid .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#29, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#29.
The molecule COC(=O)CNC(=O)C(=O)OC is a glycine derivative that is the diester obtained by formal condensation of the carboxy groups of N-oxalylglycine with two molecules of methanol. It has a role as a neuroprotective agent and an EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It is a glycine derivative, a methyl ester and a secondary carboxamide. It derives from a N-oxalylglycine.
The molecule [N@@+]12(CCC3=C([C@@]2(CC4=C(C1)C(=C(C=C4)O)OC)[H])C=C5C(=C3)OCO5)C [N@@+]12(CCC3=C([C@@]2(CC4=C(C1)C(=C(C=C4)O)OC)[H])C=C5C(=C3)OCO5)C is (S)-cis-N-methyltetrahydrothalifendine. It is also related to or classified as an (S)-cis-N-methyl-7,8,13,14-tetrahydroprotoberberine  .  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as organic heteropentacyclic compound .
The molecule CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCCCC(=O)O is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 13,14-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoate.
The molecule CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])OO2)OO is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxylipin anion and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin G2.
The molecule C[C@@H](C[C@@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by an oxo group at position 3 and a methoxy group at position 23 (the 23S stereoisomer). It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and an ether.
The molecule Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 is A hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has the role of anticoronaviral agent . It has the role of antidepressant . It has the role of serotonergic drug . It has the role of serotonergic antagonist . It is also related to or classified as hydrochloride .
The molecule N#CC([H])([H])[H] N#CC([H])([H])[H] is acetonitrile-d3. It has the role of NMR solvent . It is also related to or classified as deuterated compound .
The molecule O1C=2C3=C(C(O)=C1C4=CC(OC)=C(O)C(OC)=C4)C=C(OC3=CC(=[OH+])C2)C5=CC=C(O)C=C5 O1C=2C3=C(C(O)=C1C4=CC(OC)=C(O)C(OC)=C4)C=C(OC3=CC(=[OH+])C2)C5=CC=C(O)C=C5 is Pigment A aglycone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-1-benzopyran-3-yl)phenoxy]-2-oxanecarboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as isoflavonoid .
The molecule Cc1c(N)cc(cc1[N+]([O-])=O)[N+]([O-])=O Cc1c(N)cc(cc1[N+]([O-])=O)[N+]([O-])=O is an amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group. It has the role of explosive . It has the role of fungal xenobiotic metabolite . It is also related to or classified as amino-nitrotoluene .
The molecule S(OCC1OC(OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)(O)(=O)=O S(OCC1OC(OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)(O)(=O)=O is (Z)-Resveratrol 3-(6''-sulfoglucopyranoside). It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .
The molecule C=CC=O is an enal that is prop-2-ene with an oxo group at position 1. It has a role as a toxin, a human xenobiotic metabolite and a herbicide.
The molecule CCCCCCCCCCCCCCCCCCCC(=O)O is a C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of an icosanoate.
The molecule O=C([O-])[C@@]12[C@H]([C@@H](C(C)C)CC1)C[C@]3(O)C(=C4[C@H]([C@H](C)CC4)CC[C@@H]([C@H]3C2)C)C O=C([O-])[C@@]12[C@H]([C@@H](C(C)C)CC1)C[C@]3(O)C(=C4[C@H]([C@H](C)CC4)CC[C@@H]([C@H]3C2)C)C is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)COC(=O)C)C6OC(C(O)C(O)C6O)C O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)COC(=O)C)C6OC(C(O)C(O)C6O)C is Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .