The molecule <smiles>[H][C@@]12CCC(C)=C[C@@]1([H])[C@@H](CC=C2C)C(C)C</smiles> <smiles>[H][C@@]12CCC(C)=C[C@@]1([H])[C@@H](CC=C2C)C(C)C</smiles> is A cadinene sesquiterpene that consists of 1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene having two methyl substituents at positions 1 and 4 (the 1S,4aS,8aS-configuration). It has the role of volatile oil component . It is also related to or classified as hexahydronaphthalenes , cadinene .


The molecule <smiles>NC(=O)OC[C@@H]1NC(=N)N2C[C@@H](OS(O)(=O)=O)C(O)(O)[C@@]22NC(=N)N[C@@H]12</smiles> <smiles>NC(=O)OC[C@@H]1NC(=N)N2C[C@@H](OS(O)(=O)=O)C(O)(O)[C@@]22NC(=N)N[C@@H]12</smiles> is Gonyautoxin 2. It has the role of marine metabolite . It is also related to or classified as paralytic shellfish toxin  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>NC(=O)n1c2ccccc2ccc2cc(=O)c(=O)cc12</smiles> <smiles>NC(=O)n1c2ccccc2ccc2cc(=O)c(=O)cc12</smiles> is Carbamazepine-o-quinone.  It is also related to or classified as dibenzoazepine  . It is also related to or classified as orthoquinones , ureas .


The molecule <smiles>COc1cc(ccc1O)C1Oc2ccc(cc2OC1CO)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O</smiles> <smiles>COc1cc(ccc1O)C1Oc2ccc(cc2OC1CO)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O</smiles> is A flavonolignan isolated from Silybum marianum. It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as polyphenol , flavonolignan .


The molecule <smiles>C1C[C@]2(CC[C@]1(C)O2)C(C)C</smiles> <smiles>C1C[C@]2(CC[C@]1(C)O2)C(C)C</smiles> is an oxabicycloalkane consisting of p-menthane with an epoxy bridge across positions 1 and 4. It has the role of central nervous system depressant . It has the role of fumigant insecticide . It has the role of plant metabolite . It is also related to or classified as cineole , oxabicycloalkane .


The molecule <smiles>CC(=O)O[C@H]1[C@H]2O[C@]22[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1</smiles> <smiles>CC(=O)O[C@H]1[C@H]2O[C@]22[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1</smiles> is Cinobufagin. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>CC(=O)O[C@H]1[C@H]2O[C@]22C3CC[C@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1c1ccc(=O)oc1</smiles> <smiles>CC(=O)O[C@H]1[C@H]2O[C@]22C3CC[C@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1c1ccc(=O)oc1</smiles> is Cinobufotalin. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC</smiles> <smiles>COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC</smiles> is Arctiin. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>NC(=O)OC[C@H]1[C@@H]2NC(=N)N[C@]22N(C[C@@H](OS(O)(=O)=O)C2(O)O)C(=N)N1O</smiles> <smiles>NC(=O)OC[C@H]1[C@@H]2NC(=N)N[C@]22N(C[C@@H](OS(O)(=O)=O)C2(O)O)C(=N)N1O</smiles> is Gonyautoxin 1. It has the role of marine metabolite . It is also related to or classified as paralytic shellfish toxin  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@]34C)[C@H]1CC[C@@H]2c1ccc(=O)oc1</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@]34C)[C@H]1CC[C@@H]2c1ccc(=O)oc1</smiles> is the simplest member of the class of  bufadienolides that is bufanolide with unsaturation at positions 20 and 22. It is also related to or classified as bufadienolides .


The molecule <smiles>Oc1c(C2CC(Cc3ccccc23)c2ccc(cc2)-c2ccccc2)c(=O)oc2ccccc12</smiles> <smiles>Oc1c(C2CC(Cc3ccccc23)c2ccc(cc2)-c2ccccc2)c(=O)oc2ccccc12</smiles> is Difenacoum. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(O)c(O)cc2O1</smiles> <smiles>Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(O)c(O)cc2O1</smiles> is A tetrahydroxyflavanone that is  (S)-naringenin substituted by an additional hydroxy group at position 6. It has the role of plant metabolite . Its functional parent is (S)-naringenin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>CC(C)=C1C\C=C(C)\CC\C=C(C)\CC1=O</smiles> <smiles>CC(C)=C1C\C=C(C)\CC\C=C(C)\CC1=O</smiles> is A germacrane sesquiterpenoid that has formula C15H22O. It is a natural product found in traditional medicinal plants of the family Zingiberaceae. The compound exhibits a range of pharmacological activities including anti-inflammatory, anticancer, antiviral, anti-androgenic, antioxidant, antimicrobial, antifungal, neuroprotective and insecticidal activities. It has the role of autophagy inducer . It has the role of antifeedant . It has the role of antioxidant . It has the role of antiviral agent . It has the role of insecticide . It has the role of volatile oil component . It has the role of antimicrobial agent . It has the role of androgen antagonist . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of antitussive . It has the role of hepatoprotective agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as germacrane sesquiterpenoid , olefinic compound .


The molecule <smiles>OC(=O)N1CCC(CC1)N1CCCCC1</smiles> <smiles>OC(=O)N1CCC(CC1)N1CCCCC1</smiles> is A monocarboxylic acid resulting from the formal condensation of the amino group of 1,4'-bipiperidine with carbonic acid. Its functional parent is 1,4'-bipiperidine . It is also related to or classified as monocarboxylic acid , bipiperidines .


The molecule <smiles>Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1</smiles> <smiles>Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1</smiles> is A substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic antagonist, it is used for the treatment of hypertension. It has the role of vasodilator agent . It has the role of alpha-adrenergic antagonist .  It is also related to or classified as phenols  . It is also related to or classified as imidazoles , substituted aniline , tertiary amino compound .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3ccc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3ccc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavanone glycoside that is  liquiritigenin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has the role of anticoronaviral agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is liquiritigenin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monohydroxyflavanone , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>COc1ccc(cc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1</smiles> <smiles>COc1ccc(cc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1</smiles> is Forsythin. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CO[C@H](CO)CC1O[C@@H]2[C@@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)OCO[C@@H]2[C@@H](OC)C1(C)C</smiles> <smiles>CO[C@H](CO)CC1O[C@@H]2[C@@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)OCO[C@@H]2[C@@H](OC)C1(C)C</smiles> is Mycalamide B. It is also related to or classified as organic heterobicyclic compound , oxacycle .


The molecule <smiles>CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1</smiles> <smiles>CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1</smiles> is Bufotalin. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 2' and 4' and a beta-D-glucopyranosyloxy group at position 4 respectively. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is trans-chalcone . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as chalcones  . It is also related to or classified as resorcinols , monosaccharide derivative .


The molecule <smiles>COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12</smiles> <smiles>COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12</smiles> is A member of the class of  coumestans that is coumestan substituted by hydroxy groups at positions  1 and 9,  a methoxy group at position 3 and a prenyl group at position 2 respectively. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is coumestan . It is also related to or classified as delta-lactone  .   It is also related to or classified as coumestans  . It is also related to or classified as polyphenol , aromatic ether .


The molecule <smiles>C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1</smiles> <smiles>C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1</smiles> is Gamabufogenin. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>COc1ccc(CC[N+](C)(C)C)cc1O</smiles> <smiles>COc1ccc(CC[N+](C)(C)C)cc1O</smiles> is Salicifoline. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyloxyflavone that is  scutellarein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is scutellarein .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative .


The molecule <smiles>C\C(=C\Cl)[C@H](Cl)C\C(Cl)=C(\C)[C@H](O)CBr</smiles> <smiles>C\C(=C\Cl)[C@H](Cl)C\C(Cl)=C(\C)[C@H](O)CBr</smiles> is Costatol. It is also related to or classified as alcohol  . It is also related to or classified as organobromine compound  .


The molecule <smiles>Nc1cccc(N)c1</smiles> <smiles>Nc1cccc(N)c1</smiles> is A  phenylenediamine  taht is benzene substituted at positions 1 and 3 with amino functions. It is also related to or classified as phenylenediamine  .


The molecule <smiles>CC(=O)Oc1ccccc1</smiles> <smiles>CC(=O)Oc1ccccc1</smiles> is an  acetate ester obtained by the formal condensation of phenol with acetic acid. Its functional parent is phenol . It is also related to or classified as phenyl acetates  . It is also related to or classified as benzenes .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc2c1occ(-c1ccc(O)cc1)c2=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc2c1occ(-c1ccc(O)cc1)c2=O</smiles> is A hydroxyisoflavone that is puerarin substituted by an alpha-D-xylopyranosyl residue at position 7 via a glycosidic linkage. Its functional parent is puerarin . It is also related to or classified as C-glycosyl compound , hydroxyisoflavone , glycosyloxyisoflavone .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1cc(O)c(O)cc1c2=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1cc(O)c(O)cc1c2=O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7 and a 1,5-anhydro-D-glucitol moiety at position 1. It has the role of anti-HSV-1 agent . It has the role of plant metabolite . It is also related to or classified as C-glycosyl compound , polyphenol , xanthones .


The molecule <smiles>COc1c(O)cc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>COc1c(O)cc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is 3,5-Dinitroguaiacol. It is also related to or classified as phenols  . It is also related to or classified as C-nitro compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1</smiles> is Telocinobufagin. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>[C@]12([C@@]([C@@H](CC[C@@]3([C@]1(C3(C)C)[H])[H])C)(CCC2=C)[H])[H]</smiles> <smiles>[C@]12([C@@]([C@@H](CC[C@@]3([C@]1(C3(C)C)[H])[H])C)(CCC2=C)[H])[H]</smiles> is A carbotricyclic compound and sesquiterpene that is decahydro-1H-cyclopropa[e]azulene which is substituted by methyl groups at positions 1, 1, and 4, and by a methylidene group at position 7 (the (1aR,4R,4aR,7aR,7bR)- stereoisomer). It has been isolated from several plant species such as Acorus calamus and Pinus peuce. It has the role of volatile oil component . It has the role of plant metabolite . It has the role of Penicillium metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>N1C(NC=C(C1=O)C=O)=O</smiles> <smiles>N1C(NC=C(C1=O)C=O)=O</smiles> is A pyrimidone resulting from the formal oxidation of the alcoholic hydroxy group of 5-hydroxymethyluracil to the corresponding aldehyde. It is a major one-electron photooxidation product of thymine in oligodeoxynucleotides. It has the role of mutagen . It has the role of human metabolite . Its functional parent is 5-hydroxymethyluracil . Its functional parent is thymine . It is also related to or classified as aldehyde  . It is also related to or classified as pyrimidone , nucleobase analogue .


The molecule <smiles>C=1C=CC=CC1CCC=NO</smiles> <smiles>C=1C=CC=CC1CCC=NO</smiles> is 3-phenylpropional oxime. It is also related to or classified as aldoxime  . It is also related to or classified as phenylpropanoid .


The molecule <smiles>[H+].[Cl-].CNC[C@H](O)c1cccc(O)c1</smiles> <smiles>[H+].[Cl-].CNC[C@H](O)c1cccc(O)c1</smiles> is A hydrochloride that is the monohydrochloride salt of phenylephrine. It is also related to or classified as hydrochloride .


The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(O)cc1)c(O)c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(O)cc1)c(O)c2=O</smiles> is A monomethoxyflavone that is the 7-methyl ether derivative of  kaempferol. It has the role of plant metabolite . Its functional parent is kaempferol . It is also related to or classified as monomethoxyflavone  .  It is also related to or classified as flavonols  . It is also related to or classified as trihydroxyflavone .


The molecule <smiles>CCC(CCCCC)O</smiles> <smiles>CCC(CCCCC)O</smiles> is A secondary alcohol that is octane substituted by a hydroxy group at position 3. It has the role of pheromone . It has the role of flavouring agent . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as octanol .


The molecule <smiles>Nc1ncc([nH]1)[C@H]1[C@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H]1c1cnc(N)[nH]1</smiles> <smiles>Nc1ncc([nH]1)[C@H]1[C@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H]1c1cnc(N)[nH]1</smiles> is Sceptrin. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrroles .


The molecule <smiles>CSCCC\C(S)=N\O</smiles> <smiles>CSCCC\C(S)=N\O</smiles> is 4-Methylthiobutylthiohydroximate. It is also related to or classified as thiohydroximic acid  . It is also related to or classified as methyl sulfide  .


The molecule <smiles>FS(=O)(=O)Cc1ccccc1</smiles> <smiles>FS(=O)(=O)Cc1ccccc1</smiles> is an acyl fluoride with phenylmethanesulfonyl as the acyl group. It has the role of serine proteinase inhibitor . Its functional parent is phenylmethanesulfonic acid . It is also related to or classified as acyl fluoride .


The molecule <smiles>O\N=C(/S)Cc1ccc(O)cc1</smiles> <smiles>O\N=C(/S)Cc1ccc(O)cc1</smiles> is p-Hydroxyphenylacetothiohydroximate. It is also related to or classified as phenols  . It is also related to or classified as thiohydroximic acid  .


The molecule <smiles>[H][C@@]12[C@H](N)CSCON1CCC1=C2NC2=CC(Br)=C(O)C=C12</smiles> <smiles>[H][C@@]12[C@H](N)CSCON1CCC1=C2NC2=CC(Br)=C(O)C=C12</smiles> is an organic heterotetracyclic compound that has formula C14H16BrN3O2S. It is a natural product isolated from the Caribbean tunicate Eudistoma olivaceum and exhibits potent anti-tumor and antiviral activities. It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of protein synthesis inhibitor . It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as phenols  . It is also related to or classified as organobromine compound  . It is also related to or classified as organic heterotetracyclic compound , indole alkaloid , primary amino compound .


The molecule <smiles>C1=CC=CC(=C1)[C@H]([C@H](N)C)O</smiles> <smiles>C1=CC=CC(=C1)[C@H]([C@H](N)C)O</smiles> is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group. A decongestant and appetite suppressant, it is commonly used in prescription and over-the-counter cough and cold preparations. It has the role of sympathomimetic agent . It has the role of nasal decongestant . It is also related to or classified as amphetamines .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCCCCS(C)=O</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCCCCS(C)=O</smiles> is Glucohirsutin. It is also related to or classified as sulfoxide  . It is also related to or classified as glucosinolic acid  .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCCCCCS(C)=O</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCCCCCS(C)=O</smiles> is Glucoarabin. It is also related to or classified as sulfoxide  . It is also related to or classified as glucosinolic acid  .


The molecule <smiles>CCC(CCCCC)=O</smiles> <smiles>CCC(CCCCC)=O</smiles> is A dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. It has the role of antifeedant . It has the role of insect attractant . It has the role of toxin . It has the role of biomarker . It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of human urinary metabolite . It is also related to or classified as dialkyl ketone  .


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is  kaempferol attached to a  6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is kaempferol . Its functional parent is trans-4-coumaric acid .   It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , cinnamate ester , monosaccharide derivative .


The molecule <smiles>COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1</smiles> <smiles>COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1</smiles> is A flavanone glycoside that is  sakuranetin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite . Its functional parent is sakuranetin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as monomethoxyflavanone , monohydroxyflavanone , flavanone glycoside .


The molecule <smiles>COc1cc(O)c(CC(CCC(C)(C)O)C(C)=C)c(O)c1C(=O)\C=C\c1ccc(O)cc1O</smiles> <smiles>COc1cc(O)c(CC(CCC(C)(C)O)C(C)=C)c(O)c1C(=O)\C=C\c1ccc(O)cc1O</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2, 4, 2' and 4', a methoxy group at position 6' and a 5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl group at position 3 respectively. It has the role of plant metabolite . Its functional parent is trans-chalcone . It is also related to or classified as chalcones  . It is also related to or classified as monomethoxybenzene , resorcinols .


The molecule <smiles>O[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O</smiles> <smiles>O[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O</smiles> is L-Galacturonic acid calcium salt. It is also related to or classified as carbohydrate acid derivative .


The molecule <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C[C@H]3O)C)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(C)C)C)[H])[H])C</smiles> <smiles>[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C[C@H]3O)C)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(C)C)C)[H])[H])C</smiles> is A cholestanoid that is 4-cholesten-3-one carrying two additional hydroxy substituents at positions 7alpha and 25. It has the role of human metabolite . Its functional parent is cholest-4-en-3-one .  It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C27-steroid , cholestanoid .


The molecule <smiles>COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1</smiles> <smiles>COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1</smiles> is A flavanone glycoside that is hesperidin in which the hydroxy group at position 3' has been replaced by a methoxy group. Its functional parent is hesperidin . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as 3'-methoxyflavanones  . It is also related to or classified as rutinoside  . It is also related to or classified as dimethoxyflavanone , monohydroxyflavanone , disaccharide derivative , flavanone glycoside .


The molecule <smiles>C[C@@H]1C[C@@H](C[C@@H]2CCCCN2)[C@H]2CCCN[C@@H]2C1</smiles> <smiles>C[C@@H]1C[C@@H](C[C@@H]2CCCCN2)[C@H]2CCCN[C@@H]2C1</smiles> is Phlegmarine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>Cc1c(O)c(C)c2occ(Cc3ccc4OCOc4c3)c(=O)c2c1O</smiles> <smiles>Cc1c(O)c(C)c2occ(Cc3ccc4OCOc4c3)c(=O)c2c1O</smiles> is A homoisoflavonoid that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a (2H-1,3-benzodioxol-5-yl)methyl group at position 3 respectively. It has the role of plant metabolite . It is also related to or classified as resorcinols , homoisoflavonoid .


The molecule <smiles>CC(C)=CCc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc2ccc(=O)oc12</smiles> <smiles>CC(C)=CCc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc2ccc(=O)oc12</smiles> is Osthenol-7-O-beta-D-gentiobioside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>COc1ccc(Cc2coc3c(C)c(O)c(C)c(O)c3c2=O)cc1</smiles> <smiles>COc1ccc(Cc2coc3c(C)c(O)c(C)c(O)c3c2=O)cc1</smiles> is A homoisoflavonoid that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a (4-methoxyphenyl)methyl group at position 3 respectively. It has the role of plant metabolite . It is also related to or classified as monomethoxybenzene , resorcinols , homoisoflavonoid .


The molecule <smiles>N12CCCC[C@@]2([C@@H]3CN4CCCC[C@@]4([C@H](C1)C3)[H])[H]</smiles> <smiles>N12CCCC[C@@]2([C@@H]3CN4CCCC[C@@]4([C@H](C1)C3)[H])[H]</smiles> is A quinolizidine alkaloid that is sparteine in which the hydrogen atom at position 6 is in the beta-configuration. It has the role of plant metabolite . It is also related to or classified as quinolizidine alkaloid .


The molecule <smiles>C[C@]12C[C@@H](OC(=O)[C@@H]1CC[C@@]1(C)[C@@H]2[C@H]2OC(=O)[C@]1(O)C=C2)c1ccoc1</smiles> <smiles>C[C@]12C[C@@H](OC(=O)[C@@H]1CC[C@@]1(C)[C@@H]2[C@H]2OC(=O)[C@]1(O)C=C2)c1ccoc1</smiles> is Isocolumbin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)CCCCCCCCCCCCNC(C)=O</smiles> <smiles>CC(C)CCCCCCCCCCCCNC(C)=O</smiles> is Capsi-amide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as acetamides .


The molecule <smiles>CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1</smiles> <smiles>CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1</smiles> is (10)-Gingerol.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , beta-hydroxy ketone .


The molecule <smiles>CC(=O)OC(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O</smiles> <smiles>CC(=O)OC(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O</smiles> is Acetylshikonin.  It is also related to or classified as acetate ester  . It is also related to or classified as hydroxy-1,4-naphthoquinone .


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Boivinide A. It is also related to or classified as steroid aldehyde , cardenolide glycoside .


The molecule <smiles>CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1</smiles> <smiles>CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1</smiles> is (8)-Gingerol.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , beta-hydroxy ketone .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an aryl beta-D-glucoside that is  phloretin attached to a  beta-D-glucopyranosyl residue at position 2' via a glycosidic linkage. It has the role of antioxidant . It has the role of plant metabolite . Its functional parent is phloretin . It is also related to or classified as aryl beta-D-glucoside , monosaccharide derivative , dihydrochalcones .


The molecule <smiles>C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is  quercetin attached to a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage. It has the role of antioxidant . It has the role of plant metabolite . Its functional parent is quercetin . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavanone glycoside that is  (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 4' and 5' and a beta-D-glucopyranosyloxy group at position 3' respectively. It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetrahydroxyflavanone , monosaccharide derivative , flavanone glycoside .


The molecule <smiles>C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CC=CC1=O)c1ccoc1</smiles> <smiles>C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CC=CC1=O)c1ccoc1</smiles> is Palmatoside G. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin isolated from Cinnamomum cassia. It has the role of plant metabolite . It is also related to or classified as proanthocyanidin .


The molecule <smiles>CCOP(=S)(OCC)SCn1c2ccc(Cl)cc2oc1=O</smiles> <smiles>CCOP(=S)(OCC)SCn1c2ccc(Cl)cc2oc1=O</smiles> is A member of the class of  1,3-benzoxazoles carrying a [(diethoxyphosphorothioyl)sulfanyl]methyl group at the nitrogen atom, an oxo group at position 2 and a chloro group at position 6. It is an organothiophosphate insecticide. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as carbamate ester , organochlorine insecticide , organothiophosphate insecticide , 1,3-benzoxazoles .


The molecule <smiles>O[C@@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O</smiles> is A pentahydroxycyclohexanone that is cyclohexanone having five hydroxy groups located at positions 2, 3, 4, 5 and 6 (the (2R,3S,4r,5R,6S)-diastereomer). It is the resulting product of the oxidation of C-5 of myo-inositol catalyzed by a putative myo-inositol dehydrogenase Hyg17. Its functional parent is myo-inositol . It is also related to or classified as pentahydroxycyclohexanone .


The molecule <smiles>C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is  kaempferol substituted by a 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl residue at position 3 via a glycosidic linkage. It has the role of antioxidant . It has the role of plant metabolite . Its functional parent is kaempferol .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , disaccharide derivative .


The molecule <smiles>COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1</smiles> <smiles>COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1</smiles> is (-)-Pinoresinol glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CCC(OC(C)=O)c1ccccc1</smiles> <smiles>CCC(OC(C)=O)c1ccccc1</smiles> is 1-Phenylpropyl acetate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C(CCOC(C)=O)C1=CC=CC=C1</smiles> <smiles>C(CCOC(C)=O)C1=CC=CC=C1</smiles> is the acetate ester of 3-phenylpropan-1-ol. It has the role of metabolite . It has the role of fragrance .  It is also related to or classified as acetate ester  . It is also related to or classified as benzenes .


The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H]([C@@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O</smiles> <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H]([C@@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O</smiles> is A member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have alpha and beta configuration, respectively. It is also related to or classified as muricholic acids  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> is A monohydroxy-5beta-cholanic acid with a beta-hydroxy substituent at position 3. The 3beta-hydroxy epimer of lithocholic acid. It has the role of xenobiotic metabolite . It has the role of human metabolite . It has the role of rat metabolite . It is a conjugate acid of isolithocholate .    It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as C24-steroid , bile acid , monohydroxy-5beta-cholanic acid .


The molecule <smiles>CC1CCC(C(=O)C1)C1(C)COC2OC(CO)C(O)C(O)C2O1</smiles> <smiles>CC1CCC(C(=O)C1)C1(C)COC2OC(CO)C(O)C(O)C2O1</smiles> is Schizonepetoside B. It is also related to or classified as organic heterobicyclic compound , oxacycle .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(O)c(O)cc3O[C@@H](CC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2c(O)c(O)cc3O[C@@H](CC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavanone glycoside that is  carthamidin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has the role of plant metabolite . Its functional parent is carthamidin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as trihydroxyflavanone , flavanone glycoside .


The molecule <smiles>O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O[Ca]OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O</smiles> <smiles>O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O[Ca]OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O</smiles> is D-Galacturonic acid calcium salt. It is also related to or classified as carbohydrate acid derivative .


The molecule <smiles>Cc1cc2oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2cc1C</smiles> <smiles>Cc1cc2oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2cc1C</smiles> is A xanthone glycoside that is 9H-xanthene substituted by a hydroxy group at position 3, methyl groups at positions 6 and 7, an oxo group at position 9 and a beta-D-glucopyranosyloxy group at position 1. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  . It is also related to or classified as monosaccharide derivative , xanthone glycoside .


The molecule <smiles>COc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c(O)c1OC</smiles> <smiles>COc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c(O)c1OC</smiles> is A tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 3' and 4' and methoxy groups at positions 6 and 7 respectively. Its functional parent is flavone .  It is also related to or classified as flavonols  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as dimethoxyflavone .


The molecule <smiles>COc1cc(O)c(C[C@@H](CCC(C)(C)O)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O</smiles> <smiles>COc1cc(O)c(C[C@@H](CCC(C)(C)O)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4' , a methoxy group at position 5 and a (2S)-5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl group at position 8 respectively. It has the role of antioxidant . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as monomethoxyflavanone , trihydroxyflavanone .


The molecule <smiles>CC(=C)[C@@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O</smiles> <smiles>CC(=C)[C@@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O</smiles> is alpha-Allokainic acid. It is also related to or classified as dicarboxylic acid , pyrrolidinecarboxylic acid , L-proline derivative .


The molecule <smiles>COc1cc2oc(cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccc(O)cc1</smiles> <smiles>COc1cc2oc(cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccc(O)cc1</smiles> is A flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 7 and a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 6 via a C-glycosidic linkage. It has the role of anxiolytic drug . It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as dihydroxyflavone , flavone C-glycoside .


The molecule <smiles>C(C(CP(=O)(O)[H])(C(O)=O)O)C(O)=O</smiles> <smiles>C(C(CP(=O)(O)[H])(C(O)=O)O)C(O)=O</smiles> is A 2-hydroxydicarboxylic acid that is malic acid carrying an additional phosphinomethyl substituent at position 2. It has the role of bacterial metabolite . Its functional parent is malic acid . It is a conjugate acid of 2-phosphinomethylmalate(3-) . It is also related to or classified as phosphinic acids , 2-hydroxydicarboxylic acid .


The molecule <smiles>COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)cc1</smiles> <smiles>COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)cc1</smiles> is A dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4' respectively. Its functional parent is flavone . It is also related to or classified as dimethoxyflavone , dihydroxyflavone .


The molecule <smiles>[C@@]12(C(CC[C@H](C1)C(C)=C)=CC(C[C@H]2C)=O)C</smiles> <smiles>[C@@]12(C(CC[C@H](C1)C(C)=C)=CC(C[C@H]2C)=O)C</smiles> is A sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has the role of fragrance . It has the role of insect repellent . It has the role of plant metabolite .   It is also related to or classified as enone  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>C12=C[C@H](C[C@H]([C@@]1(C[C@@H](CC2)C(=C)C)C)C)O</smiles> <smiles>C12=C[C@H](C[C@H]([C@@]1(C[C@@H](CC2)C(=C)C)C)C)O</smiles> is A 4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol with (2S,4R,4aS,6R) stereochemistry. It has the role of plant metabolite . It is also related to or classified as 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol  .


The molecule <smiles>C1(=CC=C(C(=C1)OC)O)/C=C/C(O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)=O</smiles> <smiles>C1(=CC=C(C(=C1)OC)O)/C=C/C(O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)=O</smiles> is A beta-D-glucoside resulting from the formal condensation of the carboxy group of ferulic acid with the anomeric hydroxy group of beta-D-glucose. It has the role of antioxidant . It has the role of plant metabolite . Its functional parent is trans-ferulic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , cinnamate ester .


The molecule <smiles>COc1cc(c(O)cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1</smiles> <smiles>COc1cc(c(O)cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 2', 4' and 5 and methoxy groups at positions 5', 6 and 7 respectively. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as trihydroxyflavone , trimethoxyflavone .


The molecule <smiles>COC(=O)CCCCCCC(=O)OC</smiles> <smiles>COC(=O)CCCCCCC(=O)OC</smiles> is Dimethyl suberate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O</smiles> <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O</smiles> is Fortimicin KL1. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O</smiles> <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O</smiles> is an amino cyclitol glycoside that is isolated from Streptomyces kasugaensis and exhibits antibiotic and fungicidal properties. It has the role of protein synthesis inhibitor . It has the role of bacterial metabolite . It has the role of antifungal agrochemical .   It is also related to or classified as carboxamidine  . It is also related to or classified as amino cyclitol glycoside , aminoglycoside antibiotic , monosaccharide derivative , antibiotic fungicide .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)N)C)(=O)O)(=O)O)[C@H](C1)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)N)C)(=O)O)(=O)O)[C@H](C1)O</smiles> is A pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has the role of bacterial metabolite . It is a conjugate acid of dTDP-4-ammonio-2,3,4,6-tetradeoxy-alpha-D-glucose(1-) . It is also related to or classified as pyrimidine nucleotide-sugar .


The molecule <smiles>[H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O[C@@H]1OC(=O)C(C)=C1)C(C)(C)CCC3</smiles> <smiles>[H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O[C@@H]1OC(=O)C(C)=C1)C(C)(C)CCC3</smiles> is an indenofuran in which the hydroxy group of the 5-deoxystrigol ABC-rings in substituted by a [(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy group. It has the role of plant metabolite . Its functional parent is 5-deoxystrigol ABC-rings . It is also related to or classified as indenofuran , strigolactone .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H](C(CC3)=O)C)(=O)O)(=O)O)[C@H](C1)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H](C(CC3)=O)C)(=O)O)(=O)O)[C@H](C1)O</smiles> is A pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-dehydro-2,3,6-trideoxy-alpha-D-glucose as the sugar component. It has the role of bacterial metabolite . It is a conjugate acid of dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose(2-) . It is also related to or classified as pyrimidine nucleotide-sugar .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)N(C)C)C)(=O)O)(=O)O)[C@H](C1)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)N(C)C)C)(=O)O)(=O)O)[C@H](C1)O</smiles> is A pyrimidine nucleotide-sugar having thymine as the nucleobase and alpha-D-forosamine as the sugar component. It has the role of bacterial metabolite . It is a conjugate acid of dTDP-alpha-D-forosamine(1-) . It is also related to or classified as pyrimidine nucleotide-sugar .


The molecule <smiles>[H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O)C(C)(C)CCC3</smiles> <smiles>[H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O)C(C)(C)CCC3</smiles> is an indenofuran that is (3aR,8bS)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan substituted by oxo, hydroxymethylidene, methyl, and methyl groups at positions 2, 3, 8, and 8, respectively.  It is also related to or classified as enol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as indenofuran .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO</smiles> is A 3-oxo-5alpha-steroid formed from 11-deoxycorticosterone by reduction across the C4-C5 double bond. It has the role of anticonvulsant . It has the role of GABA modulator . It has the role of progesterone receptor agonist . Its functional parent is 11-deoxycorticosterone . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as mineralocorticoid , 21-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c1OC</smiles> <smiles>COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c1OC</smiles> is Colchicoside.  It is also related to or classified as alkaloid  . It is also related to or classified as acetamides , carbotricyclic compound .


The molecule <smiles>COC1=C(O)C=C2C=CC(=O)OC2=C1</smiles> <smiles>COC1=C(O)C=C2C=CC(=O)OC2=C1</smiles> is A hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone. It has the role of plant metabolite . Its functional parent is esculetin . It is also related to or classified as aromatic ether , hydroxycoumarin .


The molecule <smiles>C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is 5alpha-Pregnan-20alpha-ol-3-one. It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as corticosteroid hormone .


The molecule <smiles>C[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A fuconolactone that is L-fucopyranose in which the hydroxy group at position 1 is replaced by an oxo group. Its functional parent is L-fucopyranose . It is also related to or classified as fuconolactone .


The molecule <smiles>Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> <smiles>Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> is 3,4,5,3',4',5'-Hexachlorobiphenyl. It is also related to or classified as trichlorobenzene  . It is also related to or classified as hexachlorobiphenyl .


The molecule <smiles>Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> <smiles>Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> is 3,4,4',5-Tetrachlorobiphenyl. It is also related to or classified as trichlorobenzene  . It is also related to or classified as tetrachlorobiphenyl , monochlorobenzenes , biphenyls .


The molecule <smiles>Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1Cl</smiles> <smiles>Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1Cl</smiles> is 2,3,4,3',4'-Pentachlorobiphenyl. It is also related to or classified as dichlorobenzene  . It is also related to or classified as trichlorobenzene  . It is also related to or classified as pentachlorobiphenyl .


The molecule <smiles>C1C2=CC(CC[C@@]2([C@]3([C@H](C[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)O)[H])C)=O</smiles> <smiles>C1C2=CC(CC[C@@]2([C@]3([C@H](C[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)O)[H])C)=O</smiles> is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 11beta-position. It has the role of marine metabolite . It has the role of human xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . Its functional parent is testosterone .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 11beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C19-steroid , androstanoid .


The molecule <smiles>Clc1ccc(c(Cl)c1)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> <smiles>Clc1ccc(c(Cl)c1)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> is 2,3',4,4',5'-Pentachlorobiphenyl. It is also related to or classified as dichlorobenzene  . It is also related to or classified as trichlorobenzene  . It is also related to or classified as pentachlorobiphenyl .


The molecule <smiles>CC(=O)N[C@@H](CCP(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CCP(O)=O)C(O)=O</smiles> is N-Acetyldemethylphosphinothricin. It is a conjugate acid of N-Acetyldemethylphosphinothricinate (2-) . It is also related to or classified as N-acyl-amino acid .


The molecule <smiles>Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> <smiles>Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is 2,3,4,4',5-Pentachlorobiphenyl. It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as pentachlorobiphenyl , monochlorobenzenes .


The molecule <smiles>C1=C(C(=C2C(=C1)C=CC(O2)=O)CC=C(C)C)O</smiles> <smiles>C1=C(C(=C2C(=C1)C=CC(O2)=O)CC=C(C)C)O</smiles> is A hydroxycoumarin that is umbelliferone in which the hydrogen at position 8 has been replaced by a prenyl group. It has the role of antifungal agent . It has the role of plant metabolite . Its functional parent is umbelliferone . It is also related to or classified as hydroxycoumarin .


The molecule <smiles>Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> <smiles>Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is 2,3,3',4,4',5-Hexachlorobiphenyl. It is also related to or classified as dichlorobenzene  . It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as hexachlorobiphenyl .


The molecule <smiles>Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1Cl</smiles> <smiles>Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1Cl</smiles> is 2,3,3',4,4',5'-Hexachlorobiphenyl. It is also related to or classified as trichlorobenzene  . It is also related to or classified as hexachlorobiphenyl .


The molecule <smiles>Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br</smiles> <smiles>Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br</smiles> is 2,2',4,4',5,5'-Hexabromodiphenyl ether.  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>[H][C@]12O[C@@]1([H])[C@@]1([H])C[C@]2([H])[C@]2([H])[C@@]1([H])[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl</smiles> <smiles>[H][C@]12O[C@@]1([H])[C@@]1([H])C[C@]2([H])[C@]2([H])[C@@]1([H])[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl</smiles> is an organochlorine compound resulting from the epoxidation of the double bond of isodrin. It is the endo, endo stereoisomer of dieldrin. It is an insecticide mainly used on field crops such as cotton and grains and has also been used as a rodenticide to control mice and voles. The product is banned in many countries since it is a persistent organic pollutant. It has the role of rodenticide . It has the role of avicide . It has the role of xenobiotic . It has the role of neurotoxin . It has the role of persistent organic pollutant . Its functional parent is Isodrin .  It is also related to or classified as epoxide  . It is also related to or classified as organochlorine insecticide .


The molecule <smiles>Brc1cc(Br)c(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)c1</smiles> <smiles>Brc1cc(Br)c(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)c1</smiles> is 2,2',3,3',4',5,6'-Heptabromodiphenyl ether.  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br</smiles> <smiles>Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br</smiles> is 2,2',3,4,4',5',6-Heptabromodiphenyl ether.  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)c(Br)c1</smiles> <smiles>Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)c(Br)c1</smiles> is 2,2',4,4',5,6'-Hexabromodiphenyl ether.  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(O)C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(O)C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 3-(1-hydroxyethyl)bacteriochlorophyll a. It has the role of bacterial metabolite . It is a conjugate acid of 3-(1-hydroxyethyl)bacteriochlorophyllide a(2-) . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid monoester , chlorophyllide .


The molecule <smiles>[C@@H]1([C@@]2([C@@]([C@@]3(C(C[C@@H](O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H])O</smiles> <smiles>[C@@H]1([C@@]2([C@@]([C@@]3(C(C[C@@H](O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H])O</smiles> is an androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7alpha-position. It has the role of antioxidant . It has the role of estrogen . It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It has the role of rat metabolite . Its functional parent is dehydroepiandrosterone . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of bacteriochlorophyll a. It has the role of bacterial metabolite . It is a conjugate acid of bacteriochlorophyllide a(2-) . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid monoester , chlorophyllide , methyl ketone .


The molecule <smiles>Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> <smiles>Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> is 2,3',4,4',5,5'-Hexachlorobiphenyl. It is also related to or classified as trichlorobenzene  . It is also related to or classified as hexachlorobiphenyl .


The molecule <smiles>C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O</smiles> <smiles>C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O</smiles> is an amino-acid betaine that is trans-4-hydroxy-L-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups. It has the role of plant metabolite . Its functional parent is trans-4-hydroxy-L-proline zwitterion .   It is also related to or classified as secondary alcohol  . It is also related to or classified as amino-acid betaine , pyrrolidine alkaloid .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C</smiles> is A bile acid anion that is the conjugate base of isolithocholic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of lithocholate. It is the major microspecies at pH 7.3. It is also related to or classified as cholanic acid anion , bile acid anion .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6C)=O)C(=C4C)CC)C(=C2C)C=C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6C)=O)C(=C4C)CC)C(=C2C)C=C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 3-vinylbacteriochlorophyll d. It has the role of bacterial metabolite . It is a conjugate acid of 3-vinylbacteriochlorophyllide d(1-) . It is also related to or classified as monocarboxylic acid , chlorophyllide .


The molecule <smiles>Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> <smiles>Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is 2,3,3',4,4',5,5'-Heptachlorobiphenyl. It is also related to or classified as tetrachlorobenzene  . It is also related to or classified as trichlorobenzene  . It is also related to or classified as heptachlorobiphenyl .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(O)C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(O)C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 3-(1-hydroxyethyl)chlorophyll a. It has the role of bacterial metabolite . It is a conjugate acid of 3-(1-hydroxyethyl)chlorophyllide a(2-) . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid monoester , chlorophyllide .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> is A dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 7alpha. The 3beta-hydroxy epimer of chenodeoxycholic acid. It has the role of human metabolite . It is a conjugate acid of 3beta,7alpha-dihydroxy-5beta-cholan-24-oate .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as dihydroxy-5beta-cholanic acid , bile acid .


The molecule <smiles>Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl</smiles> <smiles>Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl</smiles> is 2,3',4,4',5-Pentachlorobiphenyl. It is also related to or classified as dichlorobenzene  . It is also related to or classified as trichlorobenzene  . It is also related to or classified as pentachlorobiphenyl .


The molecule <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O</smiles> <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O</smiles> is an amino cyclitol glycoside that is (1R,2S,3S,4S,5S,6R)-2-amino-1,3,4,6-tetrahydroxy-5-(methylamino)cyclohexane in which the hydroxy group at position 1 is glycosylated by a heptapyranosyl residue. It has the role of bacterial metabolite . It is also related to or classified as amino cyclitol glycoside , aminoglycoside antibiotic , aldoheptose derivative .


The molecule <smiles>C(C(CP(=O)([O-])[H])(C([O-])=O)O)C([O-])=O</smiles> <smiles>C(C(CP(=O)([O-])[H])(C([O-])=O)O)C([O-])=O</smiles> is A dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino group of phosphinomethylmalic acid. It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@@H](CC)O)O</smiles> <smiles>C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@@H](CC)O)O</smiles> is A resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18R stereoisomer). It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of resolvin E1(1-) .     It is also related to or classified as long-chain fatty acid  . It is also related to or classified as resolvin , hydroxy polyunsaturated fatty acid , triol , nonclassic icosanoid .


The molecule <smiles>CC1(C)[C@@H]2C[C@]3(O)CC(=O)[C@H]([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12</smiles> <smiles>CC1(C)[C@@H]2C[C@]3(O)CC(=O)[C@H]([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12</smiles> is Deoxymiroestrol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(O)C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(O)C</smiles> is A cyclic tetrapyrrole anion that is obtained from 3-(1-hydroxyethyl)bacteriochlorophyllide a via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH+](C)C)C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH+](C)C)C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-alpha-D-forosamine; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> is A cyclic tetrapyrrole anion that is obtained from bacteriochlorophyllide a via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H](C(CC3)=O)C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H](C(CC3)=O)C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>Brc1ccc(Oc2cc(Br)ccc2Br)c(Br)c1</smiles> <smiles>Brc1ccc(Oc2cc(Br)ccc2Br)c(Br)c1</smiles> is 2,2',4,5'-Tetrabromodiphenyl ether.  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6C)=O)C(=C4C)CC)C(=C2C)C=C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6C)=O)C(=C4C)CC)C(=C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of 3-vinylbacteriochlorophyllide d, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>COc1ccc2ccc3C4OC4C=c4ccc1c2c34</smiles> <smiles>COc1ccc2ccc3C4OC4C=c4ccc1c2c34</smiles> is 1-Methoxypyrene-6,7-oxide. It is also related to or classified as organic heteropentacyclic compound , organic polycyclic compound .


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(O)C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(O)C</smiles> is A cyclic tetrapyrrole anion that is obtained from 3-(1-hydroxyethyl)chlorophyllide a via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1</smiles> <smiles>Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1</smiles> is 2,2',4,4'-Tetrabromodiphenyl ether.  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>O(C=1C=C(C(=CC1Br)Br)Br)C=2C=CC(=CC2Br)Br</smiles> <smiles>O(C=1C=C(C(=CC1Br)Br)Br)C=2C=CC(=CC2Br)Br</smiles> is A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 5, 2', and 4' positions have been replaced by bromines. It is also related to or classified as polybromodiphenyl ether .


The molecule <smiles>CC1=C(CC(O)=O)OC(=O)C1</smiles> <smiles>CC1=C(CC(O)=O)OC(=O)C1</smiles> is 4-Methyl-3-oxoadipate-enol-lactone. It is also related to or classified as carboxylic acid  . It is also related to or classified as gamma-lactone  .


The molecule <smiles>OC(=O)C1CC2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1</smiles> <smiles>OC(=O)C1CC2=C3C(C=CC4=C3C(C=C2)=CC=C4)=C1</smiles> is A member of the class of pyrenes that is 1,2-dihydropyrene substituted by a carboxy group at position 2. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as carbotetracyclic compound , monocarboxylic acid , pyrenes .


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH3+])C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH3+])C)(=O)[O-])(=O)[O-])[C@H](C1)O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>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/COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>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/COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate. Major structure at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Cc1cc(O)c(O)cc1[N+]([O-])=O</smiles> <smiles>Cc1cc(O)c(O)cc1[N+]([O-])=O</smiles> is A nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 4 and 5. It has the role of bacterial xenobiotic metabolite .  It is also related to or classified as catechols  . It is also related to or classified as nitrotoluene .


The molecule <smiles>[Na+].[Na+].[Na+].[H][C@@]1(OC(=O)C(OP([O-])([O-])=O)=C1[O-])[C@@H](O)CO</smiles> <smiles>[Na+].[Na+].[Na+].[H][C@@]1(OC(=O)C(OP([O-])([O-])=O)=C1[O-])[C@@H](O)CO</smiles> is an organic sodium salt that is the trisodium salt of L-ascorbic acid 2-phosphate. It is a stable vitamin C derivative which is a highly effective antioxidant that has demonstrated efficacy in treating acne. It has the role of antioxidant . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3cccc(O)c3c(O)c12</smiles> <smiles>C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3cccc(O)c3c(O)c12</smiles> is Dihydrokalafungin dihydroquinone form. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>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/COP(O)(=O)OP(O)(O)=O</smiles> <smiles>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/COP(O)(=O)OP(O)(O)=O</smiles> is A decaprenyl diphosphate having (Z)-stereochemistry about all but one of the double bonds. It is a conjugate acid of (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate(3-) . It is also related to or classified as decaprenyl diphosphate  .


The molecule <smiles>C[C@@H](CC(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H](CC(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2S)-methylsuccinic acid. It is a conjugate acid of (2S)-methylsuccinyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC1(O)O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2</smiles> <smiles>CC1(O)O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2</smiles> is (S)-Hemiketal. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(\[C@H](CCCC([O-])=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@@H](CC)O)O</smiles> <smiles>C(\[C@H](CCCC([O-])=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@@H](CC)O)O</smiles> is an icosanoid anion resulting from the removal of a proton from the carboxy group of resolvin E1; major species at pH 7.3. It has the role of anti-inflammatory agent . It has the role of human xenobiotic metabolite . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>C[C@@H](CC([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H](CC([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-methylsuccinyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>NC(=[NH2+])c1ccc(NN=Nc2ccc(cc2)C(N)=[NH2+])cc1</smiles> <smiles>NC(=[NH2+])c1ccc(NN=Nc2ccc(cc2)C(N)=[NH2+])cc1</smiles> is A carboxamidinium ion resulting from the protonation of both of the amidino groups of diminazene. The major species at pH 7.3. It has the role of antiparasitic agent . It has the role of trypanocidal drug . It is a conjugate acid of diminazene . It is also related to or classified as carboxamidinium ion .


The molecule <smiles>NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1</smiles> <smiles>NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1</smiles> is A triazene derivative that is triazene in which each of the terminal nitrogens is substituted by a 4-carbamimidoylphenyl group. It has the role of antiparasitic agent . It has the role of trypanocidal drug . It is also related to or classified as carboxamidine  . It is also related to or classified as triazene derivative  .


The molecule <smiles>Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1OP(O)(O)=O</smiles> <smiles>Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1OP(O)(O)=O</smiles> is Bromofenofos.  It is also related to or classified as organobromine compound  . It is also related to or classified as biphenyls .


The molecule <smiles>[Mg++].CCC([O-])=O.CCC([O-])=O</smiles> <smiles>[Mg++].CCC([O-])=O.CCC([O-])=O</smiles> is an organic magnesium salt of propionic acid. It is used in animal feedstuff and also as a preservative in cosmetics. It is also related to or classified as organic magnesium salt .


The molecule <smiles>CC(O)=O.CC(O)=O.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1</smiles> <smiles>CC(O)=O.CC(O)=O.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1</smiles> is the acetate salt of chlorhexidine. It is a disinfectant used for bacterial control in hospital, agricultural and domestic environments. It has the role of antibacterial agent . It has the role of antiinfective agent . It has the role of antifungal agent . It has the role of antifouling biocide . It is also related to or classified as acetate salt .


The molecule <smiles>CC(C)[C@H](NC(O)=O)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1</smiles> <smiles>CC(C)[C@H](NC(O)=O)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1</smiles> is A carboxamide resulting from the formal condensation of the carboxy group of L-valine with (1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethylamine and replacement of one of the hydrogens attached to the alpha-amino group by a carboxy group. It is the active form of the fungicide benthiavalicarb isopropyl (in which the carbamic acid group has been converted to the corresponding isopropyl ester). It has the role of antifungal agrochemical .  It is also related to or classified as organofluorine compound  . It is also related to or classified as carboxamide  . It is also related to or classified as valine derivative , valinamide fungicide , benzothiazole fungicide , benzothiazoles .


The molecule <smiles>Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1S(N)(=O)=O</smiles> <smiles>Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1S(N)(=O)=O</smiles> is Sulfamoyldapsone.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1</smiles> <smiles>COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1</smiles> is A carbamate ester that is (3-methylphenyl)carbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(methoxycarbonyl)amino]phenyl group. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as carbamate ester .


The molecule <smiles>C\C(N(Cc1cnc(C)nc1N)C=O)=C(\CCO)SS\C(CCO)=C(/C)N(Cc1cnc(C)nc1N)C=O</smiles> <smiles>C\C(N(Cc1cnc(C)nc1N)C=O)=C(\CCO)SS\C(CCO)=C(/C)N(Cc1cnc(C)nc1N)C=O</smiles> is Thiamine disulfide. It is also related to or classified as homoallylic alcohol  .  It is also related to or classified as organic disulfide  . It is also related to or classified as formamides , aminopyrimidine .


The molecule <smiles>C1(C=C(C(C=C1C)=O)[O-])=O</smiles> <smiles>C1(C=C(C(C=C1C)=O)[O-])=O</smiles> is an organic anion obtained by deprotonation of the hydroxy group of 2-hydroxy-5-methylquinone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3c(O)ccc(O)c3c(O)c12</smiles> <smiles>C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3c(O)ccc(O)c3c(O)c12</smiles> is DHK-OH. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CNC(=S)[S-].[Na+]</smiles> <smiles>CNC(=S)[S-].[Na+]</smiles> is metam-sodium. It has the role of proinsecticide . It has the role of profungicide . It has the role of proherbicide . It has the role of pronematicide . It is also related to or classified as organic sodium salt , organosulfur insecticide .


The molecule <smiles>[Cl-].CCCOC(=O)NCCC[NH+](C)C</smiles> <smiles>[Cl-].CCCOC(=O)NCCC[NH+](C)C</smiles> is Propamocarb hydrochloride. It is also related to or classified as carbamate fungicide , organic molecular entity .


The molecule <smiles>COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl</smiles> <smiles>COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl</smiles> is an organic thiophosphate that is 2,6-dichloro-4-methylphenol in which the hydrogen of the hydroxy group group has been replaced by a dimethoxyphosphorothioyl group. Tolclofos-methyl is a phospholipid biosynthesis inhibitor and fungicide that is used for controlling soil-borne diseases caused by Typhula incarnata, Corticium rolfsii, Typhula ishikariensis, and Rhizoctonia solani. It has the role of antifungal agrochemical . It is also related to or classified as dichlorobenzene  . It is also related to or classified as organic thiophosphate .


The molecule <smiles>COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1</smiles> <smiles>COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1</smiles> is Flazasulfuron.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines .


The molecule <smiles>[Zn++].CC(CNC([S-])=S)NC([S-])=S</smiles> <smiles>[Zn++].CC(CNC([S-])=S)NC([S-])=S</smiles> is A polymeric complex of zinc with the propylene 1,2-bis(dithiocarbamate) anionic ligand. A fungicide, it is used to control a wide range of fungal diseases, including downy mildew, brown rot, black rot, red fire, leaf spot, and blight in crops such as grapes, tomatoes, potatoes, berries, citrus, rice and tea. It has the role of antifungal agrochemical . It is also related to or classified as macromolecule  . It is also related to or classified as zinc coordination entity , dithiocarbamate salt .


The molecule <smiles>COCC(=O)OC(C(C)F)c1ncccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1</smiles> <smiles>COCC(=O)OC(C(C)F)c1ncccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1</smiles> is Flucetosulfuron.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines .


The molecule <smiles>C1(=CC(=NC(=N1)NC(NS(C=2N(N=CC2C3=NN(N=N3)C)C)(=O)=O)=O)OC)OC</smiles> <smiles>C1(=CC(=NC(=N1)NC(NS(C=2N(N=CC2C3=NN(N=N3)C)C)(=O)=O)=O)OC)OC</smiles> is an N-sulfonylurea that is urea in which a nitrogen attached to one of the nitrogens has been replaced by a 4,6-dipyrimidin-2-yl group while a hydrogen attached to the other urea nitrogen has been replaced by a [1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazol-5-yl]sulfonyl group. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of broad-leaved and sedge weeds in paddy fields and other aquatic situations. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide .     It is also related to or classified as N-sulfonylurea  . It is also related to or classified as aromatic ether , tetrazoles , pyrazole pesticide , biaryl .


The molecule <smiles>CNC(=O)N(C)c1nnc(s1)C(C)(C)C</smiles> <smiles>CNC(=O)N(C)c1nnc(s1)C(C)(C)C</smiles> is Tebuthiuron. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>Cc1c(Cl)cc(cc1Cl)-c1ccc(=O)[nH]n1</smiles> <smiles>Cc1c(Cl)cc(cc1Cl)-c1ccc(=O)[nH]n1</smiles> is A pyridazinone that is pyridazin-3(2H)-one which is substituted at position 6 by a 3,5-dichloro-4-methylphenyl group. A fugicide, it is used to treat rice sheath blight caused by Rhizoctonia solani. It has the role of antifungal agrochemical . It is also related to or classified as dichlorobenzene  . It is also related to or classified as pyridazinone .


The molecule <smiles>CC(CNC([S-])=S)NC([S-])=S</smiles> <smiles>CC(CNC([S-])=S)NC([S-])=S</smiles> is A member of the class of dithiocarbamate anions resulting from the deprotonation of both of the dithiocarbamic acid moieties of propylene 1,2-bis(dithiocarbamic acid). The major species at pH 7.3. It is also related to or classified as dithiocarbamate anions  .


The molecule <smiles>CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1</smiles> <smiles>CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1</smiles> is A carbamate ester that is phenylcarbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(ethoxycarbonyl)amino]phenyl group. It is an agrochemical used as a herbicide. It has the role of herbicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is phenylcarbamic acid . It is also related to or classified as carbamate ester .


The molecule <smiles>Clc1ccc(CC[C@](Cn2cncn2)(C#N)c2ccccc2)cc1</smiles> <smiles>Clc1ccc(CC[C@](Cn2cncn2)(C#N)c2ccccc2)cc1</smiles> is 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile that is the (S)-enantiomer of fenbuconazole. It is also related to or classified as 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile  .


The molecule <smiles>CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1</smiles> <smiles>CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1</smiles> is A carbamate ester that is the isopropyl ester of benthiavalicarb. It is used as an agricultural fungicide. It has the role of antifungal agrochemical . Its functional parent is benthiavalicarb . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as valine derivative , valinamide fungicide , benzothiazole fungicide , carbamate fungicide , carbamate ester , benzothiazoles .


The molecule <smiles>FC(F)(F)c1cnc(CNC(=O)c2c(Cl)cccc2Cl)c(Cl)c1</smiles> <smiles>FC(F)(F)c1cnc(CNC(=O)c2c(Cl)cccc2Cl)c(Cl)c1</smiles> is A member of the class of benzamides obtained by formal condensation of the carboxy group of 2,6-dichlorobenzoic acid with the amino group of [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methylamine. A fungicide used for the control of a range of diseases including downy mildew and blight. It has the role of antifungal agrochemical .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as organofluorine compound  . It is also related to or classified as monochloropyridine  . It is also related to or classified as benzamides , benzamide fungicide .


The molecule <smiles>CCOc1nc(ns1)C(Cl)(Cl)Cl</smiles> <smiles>CCOc1nc(ns1)C(Cl)(Cl)Cl</smiles> is A member of the class of  thiadiazoles that is 1,2,4-thiadiazole which is substituted at positions 3 and 5 by trichloromethyl and ethoxy groups, respectively. A fungicide, it has been used particularly for the control of Phytophthora and Pythium species in soils. It has the role of nitrification inhibitor . It has the role of antifungal agrochemical .  It is also related to or classified as organochlorine compound  . It is also related to or classified as aromatic ether , thiadiazole antifungal agent , thiadiazoles .


The molecule <smiles>[Na+].COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C([O-])=O)=N1</smiles> <smiles>[Na+].COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C([O-])=O)=N1</smiles> is the organic sodium salt of bispyribac. It is used as a broad spectrum post-emergent herbicide for the control of grasses, sedges and broadleaf weeds in rice crops. It has the role of herbicide . It has the role of agrochemical . It has the role of environmental contaminant . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCC[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> <smiles>CCCC[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> is A 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol that has R configuration. It is also related to or classified as 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol  .


The molecule <smiles>CC1COC(Cn2cncn2)(O1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl</smiles> <smiles>CC1COC(Cn2cncn2)(O1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl</smiles> is A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2-chloro-4-(4-chlorophenoxy)phenyl and 1,2,4-triazol-1-ylmethyl groups.  A broad spectrum fungicide with novel broad-range activity used as a spray or seed treatment. It is moderately toxic to humans, mammals, birds and most aquatic organisms. It has the role of xenobiotic . It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It has the role of environmental contaminant . It has the role of antifungal agrochemical . It is also related to or classified as aromatic ether , dioxolane , cyclic ketal , conazole fungicide , triazole fungicide , triazoles .


The molecule <smiles>[Cl-].C1CCCC[N+]1(C)C</smiles> <smiles>[Cl-].C1CCCC[N+]1(C)C</smiles> is A quaternary ammonium salt consisting of equimolar amounts of mepiquat cations and chloride anions. A plant growth regulator, it is used in agriculture to reduce vegetative growth including sprout suppression in garlic, leeks and onions. It has the role of agrochemical . It has the role of plant growth retardant . It is also related to or classified as chloride salt , quaternary ammonium salt .


The molecule <smiles>[NH4+].[NH4+].[S-]C(=S)NCCNC([S-])=S</smiles> <smiles>[NH4+].[NH4+].[S-]C(=S)NCCNC([S-])=S</smiles> is A dithiocarbamate salt resulting from the formal reaction of ethylenebis(dithiocarbamic acid) with 2 mol eq. of ammonia. A water-soluble crystalline solid, it is a fungicide used to protect fruit, vegetable, and field crops against a wide spectrum of fungal diseases. Mixing amobam with zinc sulfate affords the fungicide zineb. It has the role of antifungal agrochemical . It is also related to or classified as ammonium salt , dithiocarbamate salt .


The molecule <smiles>CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1</smiles> <smiles>CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1</smiles> is A member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It has the role of antifungal agrochemical .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclopentanols , monochlorobenzenes , conazole fungicide , triazole fungicide , triazoles .


The molecule <smiles>COc1cccc(n1)N(C)C(=S)Oc1cccc(c1)C(C)(C)C</smiles> <smiles>COc1cccc(n1)N(C)C(=S)Oc1cccc(c1)C(C)(C)C</smiles> is A monothiocarbamic ester that is carbamic acid in which the oxygen of the oxo group is replaced by sulfur, the hydrogens attached to the nitrogen are replaced by methyl and 6-methoxypyridin-2-yl groups, and the hydrogen of the hydroxy group is replaced by a p-tert-butylphenyl group. It has fungicidal and herbicidal activity and is used in paddy rice and turf production. It has the role of herbicide . It has the role of sterol biosynthesis inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as pyridines , aromatic ether , monothiocarbamic ester .


The molecule <smiles>Clc1ccc(CC[C@@](Cn2cncn2)(C#N)c2ccccc2)cc1</smiles> <smiles>Clc1ccc(CC[C@@](Cn2cncn2)(C#N)c2ccccc2)cc1</smiles> is 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile that is the (R)-enantiomer of fenbuconazole. It is also related to or classified as 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile  .


The molecule <smiles>CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1</smiles> <smiles>CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1</smiles> is A member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It has the role of antifungal agrochemical .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclopentanols , monochlorobenzenes , conazole fungicide , triazole fungicide , triazoles .


The molecule <smiles>C1=CC=C2C(=C1C3=CNC=C3C#N)OC(O2)(F)F</smiles> <smiles>C1=CC=C2C(=C1C3=CNC=C3C#N)OC(O2)(F)F</smiles> is A member of the class of benzodioxoles that is 2,2-difluoro-1,3-benzodioxole substituted at position 4 by a 3-cyanopyrrol-4-yl group. A fungicide seed treatment for control of a range of diseases including Fusarium, Rhizoctonia and Alternaria. It has the role of androgen antagonist . It has the role of estrogen receptor agonist . It has the role of antifungal agrochemical . It is also related to or classified as nitrile  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrroles , benzodioxoles .


The molecule <smiles>CCCC[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> <smiles>CCCC[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> is A 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol that has S configuration. It is also related to or classified as 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol  .


The molecule <smiles>C1=C(C=CC(=C1)CSC(CN2N=CN=C2)=NC3=C(C=C(C=C3)Cl)Cl)Cl</smiles> <smiles>C1=C(C=CC(=C1)CSC(CN2N=CN=C2)=NC3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is A member of the class of imidothioates that is the S-4-chlorobenzyl thioester of N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioic acid. Used to control a range of fungal diseases affecting fruit, vegetables, turf and ornamentals. It has a low mammalian toxicity and shows a moderate level of toxicity to fish, daphnia and earthworms but is relatively non-toxic to honey bees, birds and algae. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as imidothioate  . It is also related to or classified as monochlorobenzenes , conazole fungicide , triazole fungicide , triazoles .


The molecule <smiles>C1CCCC[N+]1(C)C</smiles> <smiles>C1CCCC[N+]1(C)C</smiles> is A quaternary ammonium ion has that has two methyl groups and a pentamethylene-1,5-diyl group attached to the nitrogen. Its salts are used as plant growth inhibitors. It has the role of agrochemical . It has the role of plant growth retardant . It has the role of Maillard reaction product . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CON=C(C)C1=C(C(O)=O)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1</smiles> <smiles>CON=C(C)C1=C(C(O)=O)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1</smiles> is A member of the class of benzoic acids that is benzoic acid substituted by a (4,6-dimethoxypyrimidin-2-yl)oxy group at position 2 and a N-methoxyethanimidoyl group at position 6. It is a herbicide. It has the role of herbicide .    It is also related to or classified as oxime O-ether  . It is also related to or classified as benzoic acids , monocarboxylic acid , aromatic ether , pyrimidines .


The molecule <smiles>CC[C@@H](N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C</smiles> <smiles>CC[C@@H](N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C</smiles> is A pent-4-en-1-yl 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoate that is the (R)-enantiomer of pefurazoate. It is also related to or classified as pent-4-en-1-yl 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoate  .


The molecule <smiles>COc1cc2cc(COC(C)=O)c(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc4OCOc4c3)c2cc1OC</smiles> <smiles>COc1cc2cc(COC(C)=O)c(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc4OCOc4c3)c2cc1OC</smiles> is Phyllanthostatin A. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>CON=C(C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1</smiles> <smiles>CON=C(C)C1=C(C(=O)OC)C(OC2=NC(OC)=CC(OC)=N2)=CC=C1</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of pyriminobac with methanol. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide . Its functional parent is pyriminobac . It is also related to or classified as methyl ester  .   It is also related to or classified as oxime O-ether  . It is also related to or classified as aromatic ether , benzoate ester , pyrimidines .


The molecule <smiles>CC(C)C[C@H](C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F</smiles> <smiles>CC(C)C[C@H](C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F</smiles> is A 1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)pyrazole-4-carboxamide that is the (S)-enantiomer of penthiopyrad. It is also related to or classified as 1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)pyrazole-4-carboxamide  .


The molecule <smiles>CCCOC\C(=N/c1ccc(Cl)cc1C(F)(F)F)n1ccnc1</smiles> <smiles>CCCOC\C(=N/c1ccc(Cl)cc1C(F)(F)F)n1ccnc1</smiles> is A carboxamidine resulting from the formal condensation of the amino group of 4-chloro-2-(trifluoromethyl)aniline with the oxygen of the acetyl group of N-(propoxyacetyl)imidazole. A sterol demethylation inhibitor, it is used as a fungicide for the control of powdery mildew, scab and other diseases on a variety of crops. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as ether  . It is also related to or classified as carboxamidine  . It is also related to or classified as monochlorobenzenes , (trifluoromethyl)benzenes , conazole fungicide , imidazole fungicide , imidazoles .


The molecule <smiles>FC(F)C(F)(F)OC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> <smiles>FC(F)C(F)(F)OC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> is A 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]1,2,4-triazole that is the (S)-enantiomer of tetraconazole. It is also related to or classified as 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]1,2,4-triazole  .


The molecule <smiles>COC[C@@H](C)N(C(=O)CCl)c1c(C)csc1C</smiles> <smiles>COC[C@@H](C)N(C(=O)CCl)c1c(C)csc1C</smiles> is A 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2R)-1-methoxypropan-2-yl]acetamide that has R configuration. It is the inactive enantiomer; its (active) enantiomer is the herbicide known as dimethenamid-P; the racemate is the herbicide dimethenamid. It is also related to or classified as 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide  .


The molecule <smiles>CC[C@H](N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C</smiles> <smiles>CC[C@H](N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C</smiles> is A pent-4-en-1-yl 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoate that is the (S)-enantiomer of pefurazoate. It is also related to or classified as pent-4-en-1-yl 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoate  .


The molecule <smiles>CCNC(=O)NC(=O)C(=NOC)C#N</smiles> <smiles>CCNC(=O)NC(=O)C(=NOC)C#N</smiles> is A member of the class of ureas that is urea in which the two nitrogen atoms are substituted by an ethyl group and a 2-cyano-2-(methoxyimino)acetyl group respectively. A fungicide used to control Peronosporales on a range of crops including vines, hops and potatoes. It has the role of xenobiotic . It has the role of environmental contaminant . It has the role of antifungal agrochemical . It is also related to or classified as nitrile  . It is also related to or classified as oxime O-ether  . It is also related to or classified as ureas , aliphatic nitrogen antifungal agent .


The molecule <smiles>CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1</smiles> <smiles>CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1</smiles> is A member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 3-(ispropyloxy)aniline.  A fungicide used to control a range of pathogens especially Rhizoctonia spp. on rice, turf and other crops. It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as benzamides , aromatic ether , (trifluoromethyl)benzenes , benzanilide fungicide .


The molecule <smiles>C=CCOC1=NS(=O)(=O)c2ccccc12</smiles> <smiles>C=CCOC1=NS(=O)(=O)c2ccccc12</smiles> is A member of the class of 1,2-benzothiazoles that is 1,2-benzothiazole 1,1-dioxide substituted at position 3 by an allyloxy group. A fungicide used to control rice blast. It has the role of plant activator . It has the role of antifungal agrochemical . Its functional parent is saccharin .  It is also related to or classified as sulfone  . It is also related to or classified as aromatic ether , 1,2-benzisothiazole , benzothiazole fungicide .


The molecule <smiles>CC(C)C[C@@H](C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F</smiles> <smiles>CC(C)C[C@@H](C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F</smiles> is A 1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)pyrazole-4-carboxamide that is the (R)-enantiomer of penthiopyrad. It is also related to or classified as 1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)pyrazole-4-carboxamide  .


The molecule <smiles>CC(C)(C)C(O)C(=C/c1ccc(Cl)cc1)\n1cncn1</smiles> <smiles>CC(C)(C)C(O)C(=C/c1ccc(Cl)cc1)\n1cncn1</smiles> is A member of the class of triazoles that is 1,2,4-triazole which is substituted at position 1 by a 1-(p-chlorophenyl)-3-hydroxy-4,4-dimethylpent-1-en-2-yl group. It is also related to or classified as secondary alcohol  . It is also related to or classified as triazoles , monochlorobenzenes .


The molecule <smiles>C1(=C(C(=CC(=C1)C)C)S(C2=NN(C=N2)C(N(CC)CC)=O)(=O)=O)C</smiles> <smiles>C1(=C(C(=CC(=C1)C)C)S(C2=NN(C=N2)C(N(CC)CC)=O)(=O)=O)C</smiles> is cafenstrole. It has the role of herbicide . It has the role of agrochemical . It has the role of antimitotic .   It is also related to or classified as sulfone  . It is also related to or classified as benzenes , triazoles .


The molecule <smiles>Fc1ccc(c(\C(NC(=O)Cc2ccccc2)=N\OCC2CC2)c1F)C(F)(F)F</smiles> <smiles>Fc1ccc(c(\C(NC(=O)Cc2ccccc2)=N\OCC2CC2)c1F)C(F)(F)F</smiles> is A member of the class of (trifluoromethyl)benzenes that is 2,3-difluoro-6-(trifluoromethyl)benzenecarboxamidine in which the hydrogen attached to the imino nitrogen is replaced by a cyclopropylmethoxy group while one of the hydrogens attached to the other nitrogen is replaced by a phenylacetyl group. It is used as a fungicide for the control of powdery mildew in cereal crops as well as in apple and pear orchards. It has the role of antifungal agrochemical . It is also related to or classified as carboxamidine  . It is also related to or classified as oxime O-ether  . It is also related to or classified as difluorobenzene  . It is also related to or classified as amide fungicide , (trifluoromethyl)benzenes .