anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)COC C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)COC is 2-methoxy-N-[(4S,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)CO is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 18. It has a role as a human urinary metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-5alpha-steroid, an androstanoid and a 18-hydroxy steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.
The molecule CCCN(C\C=C\I)C1CCc2ccc(O)cc2C1 CCCN(C\C=C\I)C1CCc2ccc(O)cc2C1 is A tertiary amino compound that consists of 2-amino-7-hydroxytetralin in which the two amino hydrogens are substituted by 2E)-3-iodoallyl and propyl groups. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has the role of dopamine agonist . It is also related to or classified as phenols  .  It is also related to or classified as organoiodine compound  . It is also related to or classified as tetralins , tertiary amino compound .
The molecule [Rn] [Rn] is A monoatomic radon that has an oxidation state of zero. It is also related to or classified as monoatomic radon .
The molecule O([C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO O([C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO is an amino disaccharide consisting of two 2-acetamido-beta-D-galactopyranse residues linked by a (1->4) glycosidic bond. Its functional parent is N-acetyl-beta-D-galactosamine . It is also related to or classified as acetamides , amino disaccharide .
The molecule O[C@](c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl O[C@](c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl is A (2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol that has R configuration. It is also related to or classified as (2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol  .
The molecule CC[C@H](C[C@H]1CCC[C@]2(O1)C[C@H]3[C@@H]([C@@H](O2)C[C@]4([C@@H](CC(O4)(C)C)/C=C/CCCCC[C@@]([C@@H]([C@H]([C@@H]([C@H]([C@@H]([C@](/C=C/C(=O)O3)(C)O)O)C)O)O[C@H]5CC[C@@H]([C@@H](O5)C)N(C)C)O)(C)O)O)C)O is a macrolide antibiotic that was originally isolated from the culture broths of Streptomyces hygroscopicus var. ossamyceticus. It has a role as an antineoplastic agent and a bacterial metabolite. It is a macrolide antibiotic, a spiroketal, a cyclic hemiketal, a secondary alcohol, a tertiary alcohol and an organic heterotetracyclic compound.
The molecule CC(C)C1=C[C@@]23[C@H](CC1)[C@]4(CCCC([C@@H]4C[C@H]2O)(C)C)C(=O)O3 is an abietane diterpenoid found in the medicinal plant Isodon rubescens that is 7alpha,8beta-dihydroxyabiet-13-ene in which the 20-methyl group has undergone formal oxidation to the corresponding carboxy group and condensed with the 8-hydroxy group to give the corresponding gamma-lactone. It has shown inhibitory activity against biofilm formation of the dental bacterium Streptococcus mutans. It has a role as an antibacterial agent and a plant metabolite. It is a tetracyclic diterpenoid, a gamma-lactone, a secondary alcohol, an olefinic compound and an abietane diterpenoid.
The molecule COc1cc(O)c(C)c(CCc2cccc(O)c2OC)c1 COc1cc(O)c(C)c(CCc2cccc(O)c2OC)c1 is Stilbostemin F. It has the role of metabolite . It is also related to or classified as stilbenoid .
The molecule Brc1ccc2c(c[nH]c2c1)C1=C(C(=O)NC1=O)c1c[nH]cn1 Brc1ccc2c(c[nH]c2c1)C1=C(C(=O)NC1=O)c1c[nH]cn1 is didemnimide B. It has the role of metabolite . It is also related to or classified as indoles , pyrroles , maleimides .
The molecule [Ca++].CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2 [Ca++].CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2 is an organic calcium salt of (6S)-5-methyltetrahydrofolic acid. It has the role of antidepressant . It is also related to or classified as organic calcium salt .
The molecule COC1=C(C(=C(C(=C1)C2=CC=CC=C2)OC)O)C3=CC=C(C=C3)O is a para-terphenyl that is the 4''-deoxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols. It derives from a terphenyllin.
The molecule C(C(=O)[O-])OP(=O)([O-])[O-] is trianion of 2-phosphoglycolic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It has a role as a human metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2-phosphoglycolic acid.
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)C)O)O is a hydroxy ketone ascaroside obtained by formal condensation of the hydroxy group of (5R)-5-hydroxyhexan-2-one with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause, and also synergises with ascr#3, ascr#4, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a methyl ketone and a hydroxy ketone ascaroside. It derives from a (5R)-5-hydroxyhexan-2-one.
The molecule O=C1OC(=O)C2=C1C[C@H](C(=C(C(=O)O)C[C@@H](C2)CCC/C=C/COC(=O)C)C(=O)O)CCCCCCCC O=C1OC(=O)C2=C1C[C@H](C(=C(C(=O)O)C[C@@H](C2)CCC/C=C/COC(=O)C)C(=O)O)CCCCCCCC is Rubratoxin acid D. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C is N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCOC1=C(C=CC(=C1[N+](=O)[O-])C=CC2=NC3=C(C=CC=C3OC(=O)C)C=C2)OC(=O)C CCOC1=C(C=CC(=C1[N+](=O)[O-])C=CC2=NC3=C(C=CC=C3OC(=O)C)C=C2)OC(=O)C is acetic acid [4-[2-(8-acetyloxy-2-quinolinyl)ethenyl]-2-ethoxy-3-nitrophenyl] ester. It is also related to or classified as aromatic ether , C-nitro compound .
The molecule CC(C)=CCC\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\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C(O)=O CC(C)=CCC\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\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C(O)=O is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 is substituted by a decaprenyl group. It is a conjugate acid of 4-hydroxy-3-all-trans-decaprenylbenzoate . It is also related to or classified as monohydroxybenzoic acid , olefinic compound .
The molecule CNC(=O)[C@@]1(C2=C(C3=C(C4=CC=CC=C4N3C1=O)OC)NC5=C2C=C(C=C5)Cl)O is an organic heteropentacyclic compound that is cladoniamide G in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol, a lactam and a secondary carboxamide.
The molecule CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](C1=O)O)C(=O)[O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O is a nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups of UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uloseuronic acid.
The molecule O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]cn1 O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]cn1 is didemnimide A. It has the role of metabolite . It is also related to or classified as indoles , pyrroles , maleimides .
The molecule COc1cc(c(C)c(O)c1C)-c1cc2c(O)cccc2o1 COc1cc(c(C)c(O)c1C)-c1cc2c(O)cccc2o1 is Stemofuran E. It has the role of metabolite . It is also related to or classified as benzofurans .
The molecule C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C(=CN2)C(=O)O is an indolyl carbohydrate that is indole-3-carboxylic acid in which the hydrogen at position 5 is replaced by a 6-O-malonyl-beta-D-glucosyloxy group. It has a role as a plant metabolite. It is an indolyl carbohydrate, an indolyl carboxylic acid, a dicarboxylic acid and a beta-D-glucoside. It derives from an indole-3-carboxylic acid.
The molecule CCC1=NC=CC(=C1)C(=O)O is a pyridinemonocarboxylic acid that is isonicotinic acid with an ethyl substituent at position 2 on the ring. It has a role as a metabolite. It derives from an isonicotinic acid.
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)CO is Homoplantaginin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1=CC(=CN=C1)C(=O)N2C(=NC(=N2)C3=CC=CO3)NCC4=CC=CS4 C1=CC(=CN=C1)C(=O)N2C(=NC(=N2)C3=CC=CO3)NCC4=CC=CS4 is [3-(2-furanyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3-pyridinyl)methanone. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .
The molecule OC(=O)\C=C/C(O)=O.CCCN(C\C=C\I)C1CCc2ccc(O)cc2C1 OC(=O)\C=C/C(O)=O.CCCN(C\C=C\I)C1CCc2ccc(O)cc2C1 is A maleate salt obtained by reaction of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol with one equivalent of maleic acid. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has the role of dopamine agonist . It is also related to or classified as maleate salt .
The molecule CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C)C)OC)C CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C)C)OC)C is N-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule S/1CN(C=2C=CC=CC2)C(=O)N(\C1=N/C(C)(C)C)C(C)C S/1CN(C=2C=CC=CC2)C(=O)N(\C1=N/C(C)(C)C)C(C)C is A 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C=N double bond has E configuration. It is also related to or classified as 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one  .
The molecule CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C is an N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. It is a potent loop diuretic used for the treatment of hypertension and edema in patients with congestive heart failure. It has a role as a loop diuretic and an antihypertensive agent. It is a N-sulfonylurea, an aminopyridine and a secondary amino compound. It derives from a 4-aminopyridine.
The molecule CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12 NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12 is Didemnidine B. It has the role of metabolite . It is also related to or classified as tryptamines .
The molecule C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O is A monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has the role of plant metabolite . Its functional parent is strychnine .   It is also related to or classified as hemiaminal  . It is also related to or classified as delta-lactam  . It is also related to or classified as organic heteroheptacyclic compound , monoterpenoid indole alkaloid .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3 is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COc1cc(CCN)c(OC)cc1Br COc1cc(CCN)c(OC)cc1Br is A 2-arylethylamine compound where the aryl moiety is 4-bromo-2,5-dimethoxyphenyl. It is also related to or classified as 2-arylethylamine  .
The molecule C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O is a glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.
The molecule C[C@@H]([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@H](C3=C)O)O)C)[C@@H]4CC[C@H](O4)C(C)(C)O is a hydroxycalciol that is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has a role as a vitamin D receptor agonist. It is a hydroxycalciol, a member of oxolanes and a member of D3 vitamins.
The molecule [H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@@]5(O1)O[C@@]([H])([C@@H](C)[C@]35[H])[C@@]1([H])OC(=O)C(C)=C1OC)[C@@]24C[C@@H](O)CC [H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@@]5(O1)O[C@@]([H])([C@@H](C)[C@]35[H])[C@@]1([H])OC(=O)C(C)=C1OC)[C@@]24C[C@@H](O)CC is (2'S)-Hydroxy-(11S,12R)-dihydrostemofoline, (rel)-. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.
The molecule COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3ccccc3C2=O)CC1 COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3ccccc3C2=O)CC1 is an organic cation obtained by selective protonation at position 1 of the piperidine ring in NAN 190. It is a conjugate acid of NAN 190 . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .
The molecule C1=CC=C2C(=C1)C(=O)C(C2=O)(O)O is a member of the class of indanones that is indane-1,3-dione bearing two additional hydroxy substituents at position 2. It has a role as a colour indicator and a human metabolite. It is a member of indanones, a beta-diketone, an aromatic ketone and a ketone hydrate.
The molecule CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O is a 7-methyl guanosine (m7G) linked via an inverted 5'-5' triphosphate bridge to an adenosine ribonucleotide; major species at pH 7.3.
The molecule C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2C(=O)[C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+] is a quadruply-charged organic cation arising from protonation of the four amino groups of 2'-oxokanamycin A; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 2'-oxokanamycin.
The molecule NCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccccc12 NCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccccc12 is didemnidine A. It has the role of metabolite . It is also related to or classified as tryptamines .
The molecule CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@@H]1C)C)OC)C CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@@H]1C)C)OC)C is (4S,7R,8R)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. 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([H])N4CC[C@@]([H])([C@]5(O\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@@]24C[C@@H](O)CC [H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@@]24C[C@@H](O)CC is (2'S)-Hydroxystemofoline. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule CCCCC/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O is an icosanoid anion that is the conjugate base of 12-dehydro-leukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-dehydro-leukotriene B4.
The molecule COCC1=C(C(=CC=C1)C(C2=NC(=CC(=N2)OC)OC)O)NS(=O)(=O)C(F)F is a member of the class of pyrimidines that is pyrimidine which is substituted by a [2-{[(difluoromethyl)sulfonyl]amino}-3-(methoxymethyl)phenyl](hydroxy)methyl group at position 2 and by methoxy groups at positions 4 and 6. It is a member of pyrimidines, an aromatic ether, a sulfonamide, an organofluorine pesticide and a secondary alcohol.
The molecule CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=CC(=CC=C3)OC CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=CC(=CC=C3)OC is N-[5-[[2-(4-acetamidoanilino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .
The molecule C1C=CC(C(C1=O)[NH3+])C(=O)[O-] is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion. It is a tautomer of a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.
The molecule C1=CC(=CC=C1OC2=C(C=C(C=C2)C=NO)[N+](=O)[O-])F C1=CC(=CC=C1OC2=C(C=C(C=C2)C=NO)[N+](=O)[O-])F is 4-(4-fluorophenoxy)-3-nitrobenzaldehyde oxime. It is also related to or classified as aldoxime  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , C-nitro compound .
The molecule COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 is an N-alkylpiperazine that consists of (2-methoxyphenyl)piperazine in which the amine hydrogen is substituted by a 4-(2-phthalimido)butyl group. It has the role of serotonergic antagonist .   It is also related to or classified as phthalimides  . It is also related to or classified as N-alkylpiperazine , N-arylpiperazine .
The molecule CCCC/C=C\\C#CC#CC(CCCCCCC(=O)O)O is an octadecenediynoic acid that is stearic acid with a cis double bond at position 13, two triple bonds at positions 9 and 11, and a hydroxy group at C-8. It has a role as a metabolite. It is an octadecenediynoic acid and a hydroxy fatty acid. It derives from an octadecanoic acid.
The molecule C1=C(N=C2C(=O)NC(=NC2=N1)N)C=O is pterin carrying a formyl group at position 6. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a reactive oxygen species generator. It is a member of pterins and an aldehyde.
The molecule CC[C@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C)N1CN(C)[C@@H](CC(C)C)C1=O CC[C@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C)N1CN(C)[C@@H](CC(C)C)C1=O is N,N'-Methyleno-didemnin A. It has the role of metabolite . It is also related to or classified as didemnin .
The molecule [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)[O-])O)O)O)C(=O)[O-])O)O.[Na+].[Na+] is an organic sodium salt comprising alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-) ions and sodium ions in a 2:1 ratio. It contains an alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-).
The molecule COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by an oxo group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as ether  . It is also related to or classified as cyclic terpene ketone , tirucallane triterpenoid .
The molecule COC1=C(C2=C(C=C1)C3=C(C(=O)C4=C(O3)C(=C(C=C4)OC)OC)OC2)O is a hydroxyhomoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by a hydroxy group at position 4 and methoxy groups at positions 3, 10 and 11. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a hydroxy homoflavonoid, an aromatic ether and an organic heterotetracyclic compound.
The molecule C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl is a quinone imine that is indophenol substituted by chloro groups at positions 2 and 6. It has a role as a reagent and a dye. It is an organochlorine compound, a member of phenols and a quinone imine. It derives from an indophenol.
The molecule [C@@]1([C@@H](CC(CC1)=C(C)C)C(C)=C)(C)C=C [C@@]1([C@@H](CC(CC1)=C(C)C)C(C)=C)(C)C=C is A sesquiterpene that is cyclohexane substituted at positions 1, 1, 2, and 4 by methyl, vinyl, isopropenyl and isopropylidene groups, respectively (the S,S stereoisomer). It has the role of volatile oil component . It has the role of plant metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as monocyclic hydrocarbon , olefinic compound .
The molecule C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N is a GDP-L-galactose having beta-configuration at the anomeric centre of the L-galactose fragment. It is a conjugate acid of a GDP-beta-L-galactose(2-).
The molecule N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1 N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1 is letrozole. It has the role of antineoplastic agent . It has the role of EC 1.14.14.14 (aromatase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as triazoles .
The molecule CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12 Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12 is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 8. It has been isolated from Wardomyces anomalus. It has the role of antimalarial . It has the role of fungal metabolite . It is a conjugate acid of norlichexanthone(1-) . It is also related to or classified as polyphenol , xanthones .