The molecule <smiles>[H][C@@]1(CC2=C3O[C@]4([H])COC5=C(C=C(OC)C(OC)=C5)[C@]4([H])C(=O)C3=CC=C2O1)C(C)=C</smiles> <smiles>[H][C@@]1(CC2=C3O[C@]4([H])COC5=C(C=C(OC)C(OC)=C5)[C@]4([H])C(=O)C3=CC=C2O1)C(C)=C</smiles> is A member of the class of rotenones that consists of 1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one substituted at position 2 by a prop-1-en-2-yl group and at positions 8 and 9 by methoxy groups (the 2R,6aS,12aS-isomer). A non-systemic insecticide, it is the principal insecticidal constituent of derris (the dried rhizome and root of Derris elliptica). It has the role of piscicide . It has the role of phytogenic insecticide . It has the role of metabolite . It has the role of toxin . It has the role of antineoplastic agent . It has the role of mitochondrial NADH:ubiquinone reductase inhibitor .  It is also related to or classified as rotenones  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>C[C@H](NC(C)=O)C(O)=O</smiles> <smiles>C[C@H](NC(C)=O)C(O)=O</smiles> is an N-acetyl-L-amino acid that is L-alanine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of N-acetyl-L-alaninate . It is also related to or classified as N-acetyl-L-amino acid , L-alanine derivative .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)CC=C(C)C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)CC=C(C)C)C</smiles> is 3-methyl-6-[[1-(3-methyl-2-butenyl)-1H-indol-3-yl]methyl]-2,5-piperazinedione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>N#CCC#N</smiles> <smiles>N#CCC#N</smiles> is A dinitrile that is methane substituted by two cyano groups. It is also related to or classified as dinitrile  . It is also related to or classified as aliphatic nitrile  .


The molecule <smiles>FC(F)(F)C(=O)C(F)(F)F</smiles> <smiles>FC(F)(F)C(=O)C(F)(F)F</smiles> is A  ketone that is acetone in which all the methyl hydrogens are replaced by fluoro groups.  It is also related to or classified as ketone  . It is also related to or classified as perfluorinated compound .


The molecule <smiles>O=C([O-])[C@@H](NC(=O)C)C</smiles> <smiles>O=C([O-])[C@@H](NC(=O)C)C</smiles> is A monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>O=C(O)C1N=C(C2=C(O)C=CC=C2)OC1C</smiles> <smiles>O=C(O)C1N=C(C2=C(O)C=CC=C2)OC1C</smiles> is Vulnibactin 2. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>ClC(CCCCCCCCCCCCCC)CO</smiles> <smiles>ClC(CCCCCCCCCCCCCC)CO</smiles> is 2-Chlorohexadecanol. It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>C\C(CC(O)=O)=C/C(O)=O</smiles> <smiles>C\C(CC(O)=O)=C/C(O)=O</smiles> is A dicarboxylic acid comprising (E)-glutaconic acid carrying a 3-methyl substituent. Its functional parent is (E)-glutaconic acid . It is a conjugate acid of (E)-3-methylglutaconate anion . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>O=C1C2=C(O)C3=C4OC5(OC6OC(C(O)(C(=O)C)C(C6)O)C)C(O)([C@@](O)(C(OC)OC)O[C@H]5C(C4=C(C)C=C3C(=C2C(OC7OC(C(OC(=O)C)C(C7)(O)C)C)CC1O)OC)O)CO</smiles> <smiles>O=C1C2=C(O)C3=C4OC5(OC6OC(C(O)(C(=O)C)C(C6)O)C)C(O)([C@@](O)(C(OC)OC)O[C@H]5C(C4=C(C)C=C3C(=C2C(OC7OC(C(OC(=O)C)C(C7)(O)C)C)CC1O)OC)O)CO</smiles> is Trioxacarcin F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@]1(O[C@@H]2O[C@@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NCC)C#C\C=C/C#C[C@]2(O)CC(=O)C(NC(=O)OC)=C1/C2=C\CSSSC</smiles> <smiles>[H][C@]1(O[C@@H]2O[C@@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NCC)C#C\C=C/C#C[C@]2(O)CC(=O)C(NC(=O)OC)=C1/C2=C\CSSSC</smiles> is A calcheamicin in which contains 3-O-methyl-alpha-L-rhamnosyl, 2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl, and 4-amino-4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl]-alpha-L-idopyranose units and in which the aromatic ring contains an iodo substituent. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as organoiodine compound  . It is also related to or classified as calicheamicin , enediyne antibiotic .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO</smiles> is A geranylgeraniol in which all four double bonds have E- (trans-) geometry. It is also related to or classified as geranylgeraniol  .


The molecule <smiles>CNC(=O)Oc1ccc(N(C)C)c(C)c1</smiles> <smiles>CNC(=O)Oc1ccc(N(C)C)c(C)c1</smiles> is A carbamate ester that is phenyl methylcarbamate substituted by a dimethylamino group at position 4 and a methyl group at position 3. It has the role of acaricide . It has the role of agrochemical . It has the role of molluscicide . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester , toluenes .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@]3([C@]([C@]4([C@](CC3)([C@@]5([C@](C[C@@H](CC5)O)(CC4)[H])C)[H])[H])(CC2)[H])C)O)O)O)C([O-])=O</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@]3([C@]([C@]4([C@](CC3)([C@@]5([C@](C[C@@H](CC5)O)(CC4)[H])C)[H])[H])(CC2)[H])C)O)O)O)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)C(NC(=O)C)C(CC3=CC=CC=C3)C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)C(NC(=O)C)C(CC3=CC=CC=C3)C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> is Squalestatin S4. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>ClC\C=C\Cl</smiles> <smiles>ClC\C=C\Cl</smiles> is A 1,3-dichloropropene with a (E)-configuration. It has the role of fumigant . It is also related to or classified as 1,3-dichloropropene , chloroalkene .


The molecule <smiles>CCC1(CCC(=O)NC1=O)c1ccc(N)cc1</smiles> <smiles>CCC1(CCC(=O)NC1=O)c1ccc(N)cc1</smiles> is A dicarboximide that is a six-membered cyclic compound having ethyl and 4-aminophenyl substituents at the 3-position. It has the role of antineoplastic agent . It has the role of anticonvulsant . It has the role of adrenergic agent . It has the role of EC 1.14.14.14 (aromatase) inhibitor . Its functional parent is piperidine-2,6-dione . It is also related to or classified as dicarboximide  . It is also related to or classified as piperidones , substituted aniline .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is the 5alpha-stereoisomer of androstane-3alpha,17beta-diol. It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as androstane-3alpha,17beta-diol  .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=COC4)[C@@H]5[C@@H](OC(=O)C(C(O)C(C(=O)/C(=C/C)/C)C)C)C=COC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=COC4)[C@@H]5[C@@H](OC(=O)C(C(O)C(C(=O)/C(=C/C)/C)C)C)C=COC=C5C2)C</smiles> is Graphiumin E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCC(O)CC</smiles> <smiles>CCCCCCC(O)CC</smiles> is A secondary alcohol that is nonane substituted by a hydroxy group at position 3. It has the role of rat metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as nonanol .


The molecule <smiles>[O-][Mn]([O-])(=O)=O</smiles> <smiles>[O-][Mn]([O-])(=O)=O</smiles> is A divalent inorganic anion obtained by removal of both protons from manganic acid. It is also related to or classified as manganese oxoanion , divalent inorganic anion .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@]3([C@]([C@]4([C@](CC3)([C@@]5([C@](C[C@@H](CC5)O)(CC4)[H])C)[H])[H])(CC2)[H])C)O)O)O)C(O)=O</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@]3([C@]([C@]4([C@](CC3)([C@@]5([C@](C[C@@H](CC5)O)(CC4)[H])C)[H])[H])(CC2)[H])C)O)O)O)C(O)=O</smiles> is A steroid glucosiduronic that is 5alpha-androstane-3alpha,17beta-diol carrying a glucosiduronic acid residue at position 17. Its functional parent is 5alpha-androstane-3alpha,17beta-diol . It is a conjugate acid of 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronate .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as steroid glucosiduronic acid .


The molecule <smiles>ClC1=C2C(=O)C3=C(C(=O)C=4C(O)=CC(=CC4C3(C)C)O)C(C2=C(C5=C(OC)C(Cl)=C(O)C=C5C)C=C1OC)=O</smiles> <smiles>ClC1=C2C(=O)C3=C(C(=O)C=4C(O)=CC(=CC4C3(C)C)O)C(C2=C(C5=C(OC)C(Cl)=C(O)C=C5C)C=C1OC)=O</smiles> is Naphthacemycin A7. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O1[C@H](C(=C)C)[C@H](O)C=C2[C@@H]1CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C(C(C=C)(C)C)C=CC6C5C4)C)C</smiles> <smiles>O1[C@H](C(=C)C)[C@H](O)C=C2[C@@H]1CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C(C(C=C)(C)C)C=CC6C5C4)C)C</smiles> is Sulpinine B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4(C3[C@@](C2=C1)(C=CC4)C)C)=O</smiles> <smiles>O=C1OCC2=C[C@H]3OC([C@@]4(C3[C@@](C2=C1)(C=CC4)C)C)=O</smiles> is (1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)CCC(=O)O</smiles> <smiles>O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)CCC(=O)O</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of glutamic acid. Its functional parent is indole-3-acetic acid . It is a conjugate acid of N-(indole-3-acetyl)glutamate(2-) . It is also related to or classified as N-acylglutamic acid , indoleacetic acid amide conjugate .


The molecule <smiles>O(C1=CC(=C(O)C=C1)CO)CC2=C(O)C=CC(=C2)O</smiles> <smiles>O(C1=CC(=C(O)C=C1)CO)CC2=C(O)C=CC(=C2)O</smiles> is Terrestrol E. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>CCCC(O)CCC</smiles> <smiles>CCCC(O)CCC</smiles> is A secondary alcohol that is heptane substituted by a hydroxy group at position 4. It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of rat metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as heptanol .


The molecule <smiles>[H][C@]12C[C@@H](OC(=O)\C=C\c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2</smiles> <smiles>[H][C@]12C[C@@H](OC(=O)\C=C\c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2</smiles> is rescinnamine. It has the role of antihypertensive agent . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , indole alkaloid .


The molecule <smiles>O=C([O-])C(NC(CC1=CNC2=CC=CC=C12)=O)CCC(=O)[O-]</smiles> <smiles>O=C([O-])C(NC(CC1=CNC2=CC=CC=C12)=O)CCC(=O)[O-]</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)glutamic acid. It has the role of plant metabolite . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>O=C(OC[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)C)CCCCCCCCCCCCCCC</smiles> <smiles>O=C(OC[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)C)CCCCCCCCCCCCCCC</smiles> is Drimenol ester 6a. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosylglucose in which the glycosyl moiety is L-rhamnose linked alpha to C-6 of D-glucose. It is also related to or classified as glycosylglucose .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(OC)=C3C(OC(CC3=O)C4=CC(O)=C(O)C=C4)=C2)C)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(OC)=C3C(OC(CC3=O)C4=CC(O)=C(O)C=C4)=C2)C)CO</smiles> is 7,3',4'-Trihydroxy-5-methoxy-6-C-methylflavanone 7-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(C#N)C#N</smiles> <smiles>O=C(C#N)C#N</smiles> is oxomalononitrile. Its functional parent is malononitrile .  It is also related to or classified as nitrile  . It is also related to or classified as alpha-ketonitrile .


The molecule <smiles>O=C1N([C@H](C(=O)N([C@H]1CC2=CC=C(O)C=C2)C)CC3=CC=C(O)C=C3)C</smiles> <smiles>O=C1N([C@H](C(=O)N([C@H]1CC2=CC=C(O)C=C2)C)CC3=CC=C(O)C=C3)C</smiles> is (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]-1,4-dimethylpiperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O</smiles> <smiles>NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O</smiles> is A mixture comprising of theophylline and ethylenediamine in a 2:1 ratio. It has the role of bronchodilator agent . It has the role of cardiotonic drug . It is also related to or classified as mixture .


The molecule <smiles>Cn1c2nc[nH]c2c(=O)n(C)c1=O</smiles> <smiles>Cn1c2nc[nH]c2c(=O)n(C)c1=O</smiles> is A dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has the role of bronchodilator agent . It has the role of vasodilator agent . It has the role of drug metabolite . It has the role of anti-asthmatic drug . It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It has the role of immunomodulator . It has the role of muscle relaxant . It has the role of anti-inflammatory agent . It has the role of adenosine receptor antagonist . It has the role of fungal metabolite . It has the role of human blood serum metabolite . It is also related to or classified as dimethylxanthine .


The molecule <smiles>O=C1N(C(=O)[C@@H](CC2=CC=CC=C2)C(N[C@H]1C(C)C)=O)C</smiles> <smiles>O=C1N(C(=O)[C@@H](CC2=CC=CC=C2)C(N[C@H]1C(C)C)=O)C</smiles> is Terretrione D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C</smiles> <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C</smiles> is (1R)-trans-phenothrin. Its functional parent is (+)-trans-chrysanthemic acid . It is also related to or classified as phenothrin  .


The molecule <smiles>CCCCc1ccccc1</smiles> <smiles>CCCCc1ccccc1</smiles> is an  alkylbenzene that is benzene substituted by a butyl group at position 1. It is also related to or classified as alkylbenzene  .


The molecule <smiles>NCCN</smiles> <smiles>NCCN</smiles> is an alkane-alpha,omega-diamine in which the alkane is ethane. It has the role of GABA agonist . It is also related to or classified as alkane-alpha,omega-diamine .


The molecule <smiles>CC(C)Cc1ccccc1</smiles> <smiles>CC(C)Cc1ccccc1</smiles> is an alkylbenzene that is benzene carrying an isobutyl substituent. It is also related to or classified as alkylbenzene  .


The molecule <smiles>OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCC</smiles> <smiles>OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCC</smiles> is A lysophosphatidylcholine(0:0/16:1) in which the 2-acyl group is specified as (9Z)-hexadecenoyl. It is also related to or classified as [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine  . It is also related to or classified as palmitoleic acid  . It is also related to or classified as lysophosphatidylcholine(0:0/16:1)  .


The molecule <smiles>O=C(O)C[C@@H](O)C/C=C/C=C\C=C\C=C\C=C\C=C\C=C\C=C/C=C/C=C(/C(=O)C)\C</smiles> <smiles>O=C(O)C[C@@H](O)C/C=C/C=C\C=C\C=C\C=C\C=C\C=C\C=C/C=C/C=C(/C(=O)C)\C</smiles> is 7-cis-Laetiporic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>O1OC(CC1C2OOC(C2)/C=C/CCCCCCC(OC)=O)C(OO)CC</smiles> <smiles>O1OC(CC1C2OOC(C2)/C=C/CCCCCCC(OC)=O)C(OO)CC</smiles> is methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC</smiles> is trans-Brassidic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>COc1ccc(CCN)cc1</smiles> <smiles>COc1ccc(CCN)cc1</smiles> is A primary amino compound consisting of ethylamine having a 4-methoxyphenyl substituent at the 2-position. It is also related to or classified as primary amino compound .


The molecule <smiles>CCCCCCC(O)C(O)=O</smiles> <smiles>CCCCCCC(O)C(O)=O</smiles> is A hydroxy fatty acid that is  caprylic (octanoic) acid substituted by a hydroxy group at position 2. Its functional parent is octanoic acid . It is a conjugate acid of 2-hydroxyoctanoate . It is also related to or classified as hydroxy fatty acid .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C(C(O)C(C(=O)/C(=C/C)/C)C)C)C=CC4)[C@@H]5[C@@H](O)C=COC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C(C(O)C(C(=O)/C(=C/C)/C)C)C)C=CC4)[C@@H]5[C@@H](O)C=COC=C5C2)C</smiles> is Graphiumin H. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Cc1cc(C)c(C)cc1C</smiles> <smiles>Cc1cc(C)c(C)cc1C</smiles> is A tetramethylbenzene carrying methyl groups at positions 1, 2, 4 and 5. It is also related to or classified as tetramethylbenzene  .


The molecule <smiles>C1N=NN=N1</smiles> <smiles>C1N=NN=N1</smiles> is 5H-tetrazole. It is also related to or classified as tetrazole  . It is also related to or classified as one-carbon compound .


The molecule <smiles>OC(CCCCCC)C([O-])=O</smiles> <smiles>OC(CCCCCC)C([O-])=O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as 2-hydroxy fatty acid anion  . It is also related to or classified as hydroxyoctanoate .


The molecule <smiles>O=C1N(C2=C(C=C3C(=CC(N4C3=C2OC4)=O)C)C(=C1)CO)C</smiles> <smiles>O=C1N(C2=C(C=C3C(=CC(N4C3=C2OC4)=O)C)C(=C1)CO)C</smiles> is Nybomycin.  It is also related to or classified as aromatic alcohol  . It is also related to or classified as quinolines .


The molecule <smiles>Fc1c(F)c(F)c(C(Cl)=O)c(F)c1F</smiles> <smiles>Fc1c(F)c(F)c(C(Cl)=O)c(F)c1F</smiles> is the acid chloride of pentafluorobenzoic acid.  It is a sensitive derivatising reagent for the analysis of amines, amides and phenols by electron capture gas chromatography. It has the role of chromatographic reagent . Its functional parent is pentafluorobenzoic acid . It is also related to or classified as perfluorinated compound , acyl chloride .


The molecule <smiles>[C-]#N.[Na+]</smiles> <smiles>[C-]#N.[Na+]</smiles> is A cyanide salt containing equal numbers of sodium cations and cyanide anions. It has the role of EC 1.15.1.1 (superoxide dismutase) inhibitor . It is also related to or classified as sodium salt , cyanide salt , one-carbon compound .


The molecule <smiles>CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1</smiles> <smiles>CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1</smiles> is the ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome. It has the role of muscarinic antagonist . It has the role of parasympatholytic . It has the role of antispasmodic drug . Its functional parent is 2-diethylaminoethanol . Its functional parent is 1,1'-bi(cyclohexyl)-1-carboxylic acid . It is also related to or classified as tertiary amine  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is Quercetin 3-(2''-galoylrutinoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCC(O)CC(O)=O</smiles> <smiles>CCCCCC(O)CC(O)=O</smiles> is an 8-carbon, beta-hydroxy fatty acid which may be a marker for primary defects of beta-hydroxy fatty acid metabolism. Repeating unit of poly(3-hydroxyoctanoic acid), a biopolymer used by numerous bacterial species as carbon and energy reserves. Its functional parent is octanoic acid . It is a conjugate acid of 3-hydroxyoctanoate . It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as 3-hydroxy fatty acid  . It is also related to or classified as 3-hydroxy monocarboxylic acid .


The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC2=C(C(=O)O[C@H](C)CC(OC[C@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)O)=O)C(O)=CC(=C2)O)C)C</smiles> <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC2=C(C(=O)O[C@H](C)CC(OC[C@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)O)=O)C(O)=CC(=C2)O)C)C</smiles> is NG-011. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O1[C@@H](CC(=O)C2=C1C(O)=C(O)C=C2O)C3=CC(O)=C(OC)C=C3</smiles> <smiles>O1[C@@H](CC(=O)C2=C1C(O)=C(O)C=C2O)C3=CC(O)=C(OC)C=C3</smiles> is 8-Hydroxyhesperetin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCCC(CC(=O)[O-])O</smiles> <smiles>CCCCCC(CC(=O)[O-])O</smiles> is A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as 3-hydroxy fatty acid anion  . It is also related to or classified as hydroxyoctanoate .


The molecule <smiles>ClC1=C2C(=O)C3=C(C(=O)C=4C(O)=CC(=CC4C3(C)C)O)C(C2=C(C5=C(OC)C=C(OC)C=C5C)C=C1OC)=O</smiles> <smiles>ClC1=C2C(=O)C3=C(C(=O)C=4C(O)=CC(=CC4C3(C)C)O)C(C2=C(C5=C(OC)C=C(OC)C=C5C)C=C1OC)=O</smiles> is Naphthacemycin A8. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=CC=CC8C7C[C@@H]6C[C@@H]5O)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C</smiles> <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=CC=CC8C7C[C@@H]6C[C@@H]5O)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C</smiles> is Terpendole M. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC(=O)CCCCCC/C=C/CC/C=C/CC/C=C/C/C=C/CC</smiles> <smiles>OC(=O)CCCCCC/C=C/CC/C=C/CC/C=C/C/C=C/CC</smiles> is 8,12,16,19-Docosatetraenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[H][C@@]12C=CO[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1([H])C(COC(=O)C1=CC=C(O)C=C1)=C[C@H]2O</smiles> <smiles>[H][C@@]12C=CO[C@@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1([H])C(COC(=O)C1=CC=C(O)C=C1)=C[C@H]2O</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with the primary hydroxy group of aucubin. It is an iridoid glycoside found in several Vitex plants including Vitex agnus-castus. It has the role of cyclooxygenase 2 inhibitor . It has the role of anti-inflammatory agent . It has the role of pro-angiogenic agent . It has the role of plant metabolite . Its functional parent is aucubin . 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 benzoate ester , cyclopentapyran , iridoid monoterpenoid , terpene glycoside , monosaccharide derivative .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc  .


The molecule <smiles>O1[C@H](C(=C)C)[C@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CCC=5[C@@]4(C=6NC=7C=CC8=C(C7C6C5)[C@@]9(O)[C@H](C[C@@H]9C(O)(C)C)C(C8)=C)C)C)O2</smiles> <smiles>O1[C@H](C(=C)C)[C@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CCC=5[C@@]4(C=6NC=7C=CC8=C(C7C6C5)[C@@]9(O)[C@H](C[C@@H]9C(O)(C)C)C(C8)=C)C)C)O2</smiles> is Thomitrem E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> <smiles>CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> is chloropropylate. It has the role of bridged diphenyl acaricide . Its functional parent is 4,4'-dichlorobenzilic acid . It is also related to or classified as tertiary alcohol  . It is also related to or classified as isopropyl ester  . It is also related to or classified as organochlorine acaricide , monochlorobenzenes .


The molecule <smiles>OC(=O)Cc1c[nH]c2cccc(Cl)c12</smiles> <smiles>OC(=O)Cc1c[nH]c2cccc(Cl)c12</smiles> is 4-chloroindole-3-acetic acid. It has the role of auxin . It is also related to or classified as chloroindole-3-acetic acid .


The molecule <smiles>O(C1C(O)C(O)C(OC1CO)OC2=CC=3OC(CC(=O)C3C(OC)=C2)C4=CC(O)=C(O)C=C4)C5OC(C(O)C(O)C5O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1CO)OC2=CC=3OC(CC(=O)C3C(OC)=C2)C4=CC(O)=C(O)C=C4)C5OC(C(O)C(O)C5O)CO</smiles> is 5-O-Methyleriodictyol 7-glucosyl-(1->4)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C=1(C(=C(C(=C(C1F)F)F)F)F)C(=O)O</smiles> <smiles>C=1(C(=C(C(=C(C1F)F)F)F)F)C(=O)O</smiles> is pentafluorobenzoic acid. Its functional parent is benzoic acid . It is also related to or classified as perfluorinated compound .


The molecule <smiles>OC(O)=O</smiles> <smiles>OC(O)=O</smiles> is carbonic acid. It has the role of mouse metabolite . It is a conjugate acid of hydrogencarbonate . It is also related to or classified as carbon oxoacid , chalcocarbonic acid .


The molecule <smiles>O(C1=CC(O)=CC(=C1)CCCCCC)C</smiles> <smiles>O(C1=CC(O)=CC(=C1)CCCCCC)C</smiles> is 3-methoxy-5-hexylphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CN(C)Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12</smiles> <smiles>CN(C)Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12</smiles> is A triazolo[4,3-a][1,4]benzodiazepine having a dimethylaminomethyl group at the 1-position, a phenyl group at the 6-position and a chloro substituent at the 8-position. It has the role of antidepressant . It has the role of anxiolytic drug . It has the role of anticonvulsant . It has the role of sedative . It is also related to or classified as triazolobenzodiazepine .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has the role of epitope . It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GlcpNAc  .


The molecule <smiles>O=C1C(=NCC2=C(OC)C=C(O)C=C2)C(=CC([C@]1(O)C)=O)C</smiles> <smiles>O=C1C(=NCC2=C(OC)C=C(O)C=C2)C(=CC([C@]1(O)C)=O)C</smiles> is Talaroenamine E. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>[H][Ga]([H])[H]</smiles> <smiles>[H][Ga]([H])[H]</smiles> is gallane. It is also related to or classified as gallium molecular entity , mononuclear parent hydride .


The molecule <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14[C@](C=O)([C@H]5C[C@H]6C[C@H](OC(=O)CC)C[C@@H](N6C[C@@]5(C4)NC)C)C</smiles> <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14[C@](C=O)([C@H]5C[C@H]6C[C@H](OC(=O)CC)C[C@@H](N6C[C@@]5(C4)NC)C)C</smiles> is [(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-ormyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] propanoate. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3[C@@H](C[C@@]21O)OC(C)=O)C1=COC(=O)C=C1</smiles> <smiles>[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3[C@@H](C[C@@]21O)OC(C)=O)C1=COC(=O)C=C1</smiles> is A beta-D-glucoside that is scillirosidin in which the hydroxy group at position 3 is substituted by a beta-D-glucopyranoside group. It is a rodenticide extracted from the bulb of the Mediterranean squill plant and was used for the control of Norway rats, black rats, house mice, long-tailed field mice, and field voles. It has the role of rodenticide . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . Its functional parent is scillirosidin . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C(/C=C/C1=CC(=C(C=C1)OS(O)(=O)=O)OC)(O)=O</smiles> <smiles>C(/C=C/C1=CC(=C(C=C1)OS(O)(=O)=O)OC)(O)=O</smiles> is A member of the class of cinnamic acids that is ferulic acid in which the phenolic hydrogen has been replaced by a sulfo group. It has the role of human xenobiotic metabolite . It has the role of rat metabolite . Its functional parent is trans-ferulic acid . It is a conjugate acid of ferulic acid 4-sulfate anion . It is also related to or classified as cinnamic acids , monomethoxybenzene , aryl sulfate .


The molecule <smiles>O=C(O)CCCCCC(O)C(/C=C\CCCCCCCCCC(CC)C)C</smiles> <smiles>O=C(O)CCCCCC(O)C(/C=C\CCCCCCCCCC(CC)C)C</smiles> is 7-Hydroxy-8,20-dimethyl-9-docosenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1</smiles> <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1</smiles> is scillaren A. Its functional parent is scillarenin . It is also related to or classified as glycoside  . It is also related to or classified as 14beta-hydroxy steroid , disaccharide derivative .


The molecule <smiles>OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\CCCCCCCC</smiles> <smiles>OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\CCCCCCCC</smiles> is 4,7,10,13-Docosatetraenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> <smiles>OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> is 4,4'-dichlorobenzilic acid. Its functional parent is benzilic acid . It is also related to or classified as tertiary alcohol  . It is also related to or classified as chlorocarboxylic acid , monochlorobenzenes .


The molecule <smiles>O=C1C2=C(C(O)=C(OC)C=C2O)C(=O)[C@H]3[C@H]1CO[C@](C3)(OC[C@H](CC)C)C</smiles> <smiles>O=C1C2=C(C(O)=C(OC)C=C2O)C(=O)[C@H]3[C@H]1CO[C@](C3)(OC[C@H](CC)C)C</smiles> is 3-O-2'-methylbutyl-4a,10a-dihydrofusarubin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>NC(CC[Se]CC(N)C(O)=O)C(O)=O</smiles> <smiles>NC(CC[Se]CC(N)C(O)=O)C(O)=O</smiles> is A member of the class of cystathionines derived from homoselenocysteine and serine residues joined by a selenide bond. It is also related to or classified as cystathionines , selenoamino acid .


The molecule <smiles>OC(=O)CC\C=C\CC/C=C/CC/C=C/C/C=C/CC/C=C/C=C/CC</smiles> <smiles>OC(=O)CC\C=C\CC/C=C/CC/C=C/C/C=C/CC/C=C/C=C/CC</smiles> is 4,8,12,15,19,21-Tetracosahexaenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-beta-D-glucosamine. beta-D-Galp-(1->3)-beta-D-GlcpNAc in which the configuration at the reducing-end anomeric centre is beta. It has the role of epitope . It is also related to or classified as beta-D-Galp-(1->3)-D-GlcpNAc  .


The molecule <smiles>O=C1C2=C(O)C3=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4OC)O)C)C=C(C)C=C3C=C2C(=O)C=5C1=C(O)C=CC5</smiles> <smiles>O=C1C2=C(O)C3=C(O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4OC)O)C)C=C(C)C=C3C=C2C(=O)C=5C1=C(O)C=CC5</smiles> is Tetracenoquinocin. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O[Se](O)=O</smiles> <smiles>O[Se](O)=O</smiles> is selenous acid. It is a conjugate acid of hydrogenselenite . It is also related to or classified as selenium oxoacid .


The molecule <smiles>CC[N+](C)(C)c1cccc(O)c1</smiles> <smiles>CC[N+](C)(C)c1cccc(O)c1</smiles> is A quaternary ammonium ion that is N-ethyl-N,N-dimethylanilinium in which one of the meta positions is substituted by a hydroxy group. It is a reversible inhibitor of cholinesterase, with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes). The chloride salt is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has the role of diagnostic agent . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of antidote . It is also related to or classified as phenols  . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@H](O)C3C1CO[C@@](C3)(O)C</smiles> <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@H](O)C3C1CO[C@@](C3)(O)C</smiles> is Scytalol A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1[C@]2([C@]([C@]3([C@@](C(CC3)=O)(C1)C)[H])(CC[C@]4([C@@]2(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)O)O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]([C@]3([C@@](C(CC3)=O)(C1)C)[H])(CC[C@]4([C@@]2(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)O)O)C)[H])[H])[H]</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of etiocholanolone 3-glucuronide. It has the role of human xenobiotic metabolite . It has the role of marine xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>O=C1N(/C=C/C2=CC=CC=C2)[C@@](OC)(C)N3C1=C[C@@]4(C(=O)N(C)C5=C4C=CC=C5)C3=O</smiles> <smiles>O=C1N(/C=C/C2=CC=CC=C2)[C@@](OC)(C)N3C1=C[C@@]4(C(=O)N(C)C5=C4C=CC=C5)C3=O</smiles> is Cyanogramide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=CC(=C2)O)=O)(C)C)=C(C)C=C1OC</smiles> <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=CC(=C2)O)=O)(C)C)=C(C)C=C1OC</smiles> is Naphthacemycin A5. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1[C@]2([C@]([C@]3([C@@](C(CC3)=O)(C1)C)[H])(CC[C@]4([C@@]2(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]([C@]3([C@@](C(CC3)=O)(C1)C)[H])(CC[C@]4([C@@]2(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid having etiocholanolone as the steroid component. It has the role of human xenobiotic metabolite . It has the role of marine xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of etiocholanolone 3-glucuronide(1-) . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as steroid glucosiduronic acid .


The molecule <smiles>S1SS[C@]23N([C@@H]4[C@@H](OC(=O)C)C=CC=C4C2)C([C@@](S1)(N(C)C3=O)CO)=O</smiles> <smiles>S1SS[C@]23N([C@@H]4[C@@H](OC(=O)C)C=CC=C4C2)C([C@@](S1)(N(C)C3=O)CO)=O</smiles> is Acetylgliotoxin G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>c1ccc2c[nH]cc2c1</smiles> <smiles>c1ccc2c[nH]cc2c1</smiles> is 2H-isoindole. It is also related to or classified as isoindole  . It is also related to or classified as polycyclic heteroarene .


The molecule <smiles>O[C@@H]([C@H]([C@]1([C@@H]([C@H](C[C@@](O1)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(C)=O)CO)O)O)O)NC(C)=O)[H])O)CO</smiles> <smiles>O[C@@H]([C@H]([C@]1([C@@H]([C@H](C[C@@](O1)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(C)=O)CO)O)O)O)NC(C)=O)[H])O)CO</smiles> is an amino trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-glycoloyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to beta-D-galactose. It has the role of epitope . It is also related to or classified as amino trisaccharide .


The molecule <smiles>O=C(OC)CCCCCCCCCC(=CCCCCCC)C</smiles> <smiles>O=C(OC)CCCCCCCCCC(=CCCCCCC)C</smiles> is Methyl 11-metyloctadec-11-enoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>OC(=O)CCCCCCC#CCC#CCC#CCCCCCCC</smiles> <smiles>OC(=O)CCCCCCC#CCC#CCC#CCCCCCCC</smiles> is 8,11,14-Docosatriynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[H]C(CCCCCCCC)=C([H])CC([H])=C([H])CC([H])=C([H])CCCC(O)=O</smiles> <smiles>[H]C(CCCCCCCC)=C([H])CC([H])=C([H])CC([H])=C([H])CCCC(O)=O</smiles> is an icosatrienoic acid with three bonds at positions 5, 8 and 11. It is also related to or classified as fatty acid 20:3  .


The molecule <smiles>C=1(OS(O)(=O)=O)C=CC(=C(C1)OC)NC(C)=O</smiles> <smiles>C=1(OS(O)(=O)=O)C=CC(=C(C1)OC)NC(C)=O</smiles> is A member of the class of acetamides that is paracetamol sulfate substituted by a methoxy group at position 3. It has the role of drug metabolite . Its functional parent is paracetamol sulfate . It is a conjugate acid of 2-methoxyacetaminophen sulfate(1-) . It is also related to or classified as acetamides , monomethoxybenzene , aryl sulfate .


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)C5OC(C(O)C(C5)OC6OC(C(OC7OC(C(O)C(C7)O)C)CC6)C)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C=3C1=CC4=C(O)C=C(C=C4C3O)C)C5OC(C(O)C(C5)OC6OC(C(OC7OC(C(O)C(C7)O)C)CC6)C)C</smiles> is Quanolirone I. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CN(C=Nc1ccc(C)cc1C)C=Nc1ccc(C)cc1C</smiles> <smiles>CN(C=Nc1ccc(C)cc1C)C=Nc1ccc(C)cc1C</smiles> is A tertiary amino compound that is 1,3,5-triazapenta-1,4-diene substituted by a methyl group at position 3 and 2,4-dimethylphenyl groups at positions 1 and 5. It has the role of acaricide . It has the role of insecticide . It has the role of xenobiotic . It has the role of environmental contaminant .  It is also related to or classified as formamidines  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>OC(=O)CC/C=C/C\C=C\C\C=C\C\C=C\C\C=C\CCCCC</smiles> <smiles>OC(=O)CC/C=C/C\C=C\C\C=C\C\C=C\C\C=C\CCCCC</smiles> is 4,7,10,13,16-Docosapentaenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C=1(OS([O-])(=O)=O)C=CC(=C(C1)OC)NC(C)=O</smiles> <smiles>C=1(OS([O-])(=O)=O)C=CC(=C(C1)OC)NC(C)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 2-methoxyacetaminophen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has the role of drug metabolite . It is also related to or classified as phenyl sulfate oxoanion  .


The molecule <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=CC(=C2)OC)=O)(C)C)=C(C)C=C1O</smiles> <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=CC(=C2)OC)=O)(C)C)=C(C)C=C1O</smiles> is Naphthacemycin A6. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O=C(NC=CC(=N)N)C=1NC=C(C1)NC(=O)[C@H]2N=C(N)[C@@H](C2)O</smiles> <smiles>O=C(NC=CC(=N)N)C=1NC=C(C1)NC(=O)[C@H]2N=C(N)[C@@H](C2)O</smiles> is TAN-868 A. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1</smiles> <smiles>CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran substituted by a butyl group at position 2 and a 4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl group at position 3. It is a  cardiovascular drug used for the treatment of cardiac dysrhythmias. It has the role of cardiovascular drug . It is also related to or classified as organoiodine compound  . It is also related to or classified as 1-benzofurans , tertiary amino compound , aromatic ketone .


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC(=O)[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC(=O)[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A steroid saponin that consists of (25R)-5alpha-spirostan-3beta-ol substituted by an oxo group at position 12 and a  beta-D-galactopyranosyl moiety at position 3 via a glycosidic linkage. It is also related to or classified as oxaspiro compound , steroid saponin , monosaccharide derivative .


The molecule <smiles>C(C(C(O)=O)O)(CCCSC)C(=O)O</smiles> <smiles>C(C(C(O)=O)O)(CCCSC)C(=O)O</smiles> is A 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 3-(methylthio)propyl. It is a conjugate acid of 3-(3-methylthio)propylmalate(2-) . It is also related to or classified as 3-(omega-methylthio)alkylmalic acid .


The molecule <smiles>O=C1C2=C(O)C(OC)=C(O)C=3C2=C(C(O)=C(O)C3C)C([C@@]1(O)C(C(=O)C)(C)C)=O</smiles> <smiles>O=C1C2=C(O)C(OC)=C(O)C=3C2=C(C(O)=C(O)C3C)C([C@@]1(O)C(C(=O)C)(C)C)=O</smiles> is Sculezonone B. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)C1CCC(C)(C)O1</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)C1CCC(C)(C)O1</smiles> is shidasterone.  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as phytoecdysteroid , 20-hydroxy steroid , 2beta-hydroxy steroid , 14alpha-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>C(C(C([O-])=O)O)(CCCSC)C(=O)[O-]</smiles> <smiles>C(C(C([O-])=O)O)(CCCSC)C(=O)[O-]</smiles> is A 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(3-methylthio)propylmalic acid; major species at pH 7.3. It is also related to or classified as 3-(omega-methylthio)alkylmalate(2-) .


The molecule <smiles>ClC1=C(O)C(=O)C=2C=C3OC(C)=CC(C3=C(C2C1=O)O)=O</smiles> <smiles>ClC1=C(O)C(=O)C=2C=C3OC(C)=CC(C3=C(C2C1=O)O)=O</smiles> is 7-Chlorocanarione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1C=2C(=C(OC)C(OC)=C(OC)C2)C(=O)C=C1C3=CC(OC)=C(OCC=C(C)C)C(OC)=C3</smiles> <smiles>O1C=2C(=C(OC)C(OC)=C(OC)C2)C(=O)C=C1C3=CC(OC)=C(OCC=C(C)C)C(OC)=C3</smiles> is 2-[3,5-Dimethoxy-4-[(3-methyl-2-butenyl)oxy]phenyl]-5,6,7-trimethoxy-4H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=O</smiles> <smiles>O=O</smiles> is A reactive oxygen species that is the lowest excited state of the dioxygen molecule. It is also related to or classified as dioxygen  . It is also related to or classified as reactive oxygen species .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O[C@@H]5OC([C@@H](O)C(O)C5O)CO)C=C4)[H])CO)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O[C@@H]5OC([C@@H](O)C(O)C5O)CO)C=C4)[H])CO)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is Vitexin 4'-O-glucoside-2''-O-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC1=CC=C2C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)=C1</smiles> <smiles>OC1=CC=C2C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)=C1</smiles> is A 7-hydroxyisoflavone that is daidzein  substituted by a hydroxy group at position 3'. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor . Its functional parent is daidzein . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>C(=C/C(O)=O)(\CCCSC)/C(=O)O</smiles> <smiles>C(=C/C(O)=O)(\CCCSC)/C(=O)O</smiles> is A 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 3-(methylthio)propyl. It is a conjugate acid of 2-(2-methylthio)propylmaleate(2-) . It is also related to or classified as 2-(omega-methylthio)alkylmaleic acid .


The molecule <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@H]5O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]5O)OC)COC(=O)C)=O)OC(=O)NC)(O4)C)C)C3)=O)C</smiles> <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@H]5O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]5O)OC)COC(=O)C)=O)OC(=O)NC)(O4)C)C)C3)=O)C</smiles> is Ansacarbamitocin A. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A tetrazocane that is 1,3,5,7-tetrazocane in which the hydrogen atom attached to each of the nitrogens is replaced by a nitro group. It has the role of explosive . It is also related to or classified as N-nitro compound , tetrazocane .


The molecule <smiles>C(=C/C([O-])=O)(\CCCSC)/C(=O)[O-]</smiles> <smiles>C(=C/C([O-])=O)(\CCCSC)/C(=O)[O-]</smiles> is A 2-(omega-methylthio)alkylmaleate(2-) obtained by deprotonation of both carboxy groups of 2-(3-methylthiopropyl)maleic acid; major species at pH 7.3. It is also related to or classified as 2-(omega-methylthio)alkylmaleate(2-) .


The molecule <smiles>O=C1O[C@@H]2C(C)(C)[C@@H]3[C@]1([C@@H]4C=C([C@]5(C(O)=C(C([C@]5([C@]4(CC3)C)C(=O)OC)=O)C)C)C)CC2</smiles> <smiles>O=C1O[C@@H]2C(C)(C)[C@@H]3[C@]1([C@@H]4C=C([C@]5(C(O)=C(C([C@]5([C@]4(CC3)C)C(=O)OC)=O)C)C)C)CC2</smiles> is Atlantinone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1</smiles> <smiles>Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1</smiles> is the hydrochloride salt of atomoxetine. It has the role of antidepressant . It has the role of adrenergic uptake inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> is A biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-6 and C-8 of the two chromene rings. It has the role of antiviral agent . It has the role of metabolite . It has the role of antineoplastic agent . It has the role of hepatoprotective agent . It is also related to or classified as hydroxyflavone , biflavonoid , biaryl .


The molecule <smiles>[H][H]</smiles> <smiles>[H][H]</smiles> is an elemental molecule consisting of two hydrogens joined by a single bond. It has the role of electron donor . It has the role of antioxidant . It has the role of fuel . It has the role of human metabolite . It has the role of food packaging gas . It is also related to or classified as gas molecular entity , elemental molecule , elemental hydrogen .


The molecule <smiles>[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)\C=C\C(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C</smiles> <smiles>[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)\C=C\C(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C</smiles> is A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23. It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as cucurbitacin .


The molecule <smiles>O=C(O[C@H]1C2=C(C=3C=4C(C(O)=C5C3C[C@H](C)OC5)=C(OC)C=C(C4)O[C@@H]6O[C@@H]([C@@H](OC)[C@@H]([C@H]6O)O)CO)C=7C(=C(OC)C=C(C7)OC)C(=C2CO[C@H]1C)O)C</smiles> <smiles>O=C(O[C@H]1C2=C(C=3C=4C(C(O)=C5C3C[C@H](C)OC5)=C(OC)C=C(C4)O[C@@H]6O[C@@H]([C@@H](OC)[C@@H]([C@H]6O)O)CO)C=7C(=C(OC)C=C(C7)OC)C(=C2CO[C@H]1C)O)C</smiles> is [(3S,4S)-5-[(3S)-7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>[H][Bi]([H])([H])([H])[H]</smiles> <smiles>[H][Bi]([H])([H])([H])[H]</smiles> is bismuthorane. It is a conjugate acid of bismuthanuide . It is also related to or classified as mononuclear parent hydride , bismuth hydride .


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1</smiles> is A cytidine 3'-phosphate compound with a monophosphate group at the 3'-position. It has the role of metabolite . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 3'-CMP(2-) . It is also related to or classified as cytidine 3'-phosphate , pyrimidine ribonucleoside 3'-monophosphate .


The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)C(CC4=CC=CC=C4)N(C3=O)C)C)=CC=C1</smiles> <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)C(CC4=CC=CC=C4)N(C3=O)C)C)=CC=C1</smiles> is 14,20-Dideoxy-thaxtomin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(=C/C(O)=O)(\CCSC)/C(=O)O</smiles> <smiles>C(=C/C(O)=O)(\CCSC)/C(=O)O</smiles> is A 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of 2-(2-methylthio)ethylmaleate(2-) . It is also related to or classified as 2-(omega-methylthio)alkylmaleic acid .


The molecule <smiles>O=C1C=2C(=O)C3=C(O)C=C(O)C=C3C(C2C(=O)C4=C1C(C5=C(OC)C=C(OC)C=C5C)=CC(=C4)OC)(C)C</smiles> <smiles>O=C1C=2C(=O)C3=C(O)C=C(O)C=C3C(C2C(=O)C4=C1C(C5=C(OC)C=C(OC)C=C5C)=CC(=C4)OC)(C)C</smiles> is Naphthacemycin A9. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>O=C1OC2=C3C(C(=O)OC4=C3C1=C(O)C=5C4=C(OC6OC(C(O)C(C6OC7OC(C(O)C(C7O)O)C)O)C)C=CC5)=C(C)C=C2</smiles> <smiles>O=C1OC2=C3C(C(=O)OC4=C3C1=C(O)C=5C4=C(OC6OC(C(O)C(C6OC7OC(C(O)C(C7O)O)C)O)C)C=CC5)=C(C)C=C2</smiles> is 3''-Demethylchartreusin. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>O[Si](O)(O)O</smiles> <smiles>O[Si](O)(O)O</smiles> is silicic acid. It is a conjugate acid of trihydrogensilicate(1-) . It is also related to or classified as silicon oxoacid .


The molecule <smiles>c1ccc2cc3cc4cc5cc6cc7cc8cc9ccccc9cc8cc7cc6cc5cc4cc3cc2c1</smiles> <smiles>c1ccc2cc3cc4cc5cc6cc7cc8cc9ccccc9cc8cc7cc6cc5cc4cc3cc2c1</smiles> is an acene that consists of nine ortho-fused benzene rings in a rectilinear arrangement. It is also related to or classified as acene  . It is also related to or classified as nonacenes .


The molecule <smiles>C(=C/C([O-])=O)(\CCSC)/C(=O)[O-]</smiles> <smiles>C(=C/C([O-])=O)(\CCSC)/C(=O)[O-]</smiles> is A 2-(omega-methylthio)alkylmaleate(2-) obtained by deprotonation of both carboxy groups of 2-(2-methylthio)ethylmaleic acid; major species at pH 7.3. It is also related to or classified as 2-(omega-methylthio)alkylmaleate(2-) .


The molecule <smiles>S1[C@]23N(C(=O)[C@]45S[C@H]6CC([C@H]([C@@H](N4C2=O)[C@@H]6O)C5)=O)[C@@H]7[C@H](C3)C([C@H]1[C@@H](O)[C@H]7O)=O</smiles> <smiles>S1[C@]23N(C(=O)[C@]45S[C@H]6CC([C@H]([C@@H](N4C2=O)[C@@H]6O)C5)=O)[C@@H]7[C@H](C3)C([C@H]1[C@@H](O)[C@H]7O)=O</smiles> is Epicoccin E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1[C@@H]([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5</smiles> <smiles>O1[C@@H]([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)C5=CC(O)=C(O)C(O)=C5</smiles> is Kaempferol 3-(6''-galloylgalactoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F</smiles> <smiles>FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F</smiles> is perfluorophenanthrene. It has the role of radioopaque medium . It is also related to or classified as fluorocarbon  .


The molecule <smiles>CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC</smiles> <smiles>CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC</smiles> is A fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of calcium channel blocker . It is also related to or classified as ethyl ester  . It is also related to or classified as methyl ester  . It is also related to or classified as dihydropyridine  . It is also related to or classified as primary amino compound , monochlorobenzenes .


The molecule <smiles>C(C(C(O)=O)O)(CCSC)C(=O)O</smiles> <smiles>C(C(C(O)=O)O)(CCSC)C(=O)O</smiles> is A 3-(omega-methylthio)alkylmalic acid in which the 3-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of 3-(2-methylthioethyl)malate(2-) . It is also related to or classified as 3-(omega-methylthio)alkylmalic acid .


The molecule <smiles>O=C(NC1=C(O)C=C(CO)C(=C1)O)C</smiles> <smiles>O=C(NC1=C(O)C=C(CO)C(=C1)O)C</smiles> is 2,5-Dihydroxy-4-hydroxymethyl-acetanilide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C(C(C([O-])=O)O)(CCSC)C(=O)[O-]</smiles> <smiles>C(C(C([O-])=O)O)(CCSC)C(=O)[O-]</smiles> is A 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(2-methylthioethyl)malic acid; major species at pH 7.3. It is also related to or classified as 3-(omega-methylthio)alkylmalate(2-) .


The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F</smiles> is an acyclic carboxylic anhydride that is perfluorinated butyric anhydride. It is used as a derivatising reagent for gas chromatographic analyses. It has the role of chromatographic reagent . Its functional parent is butyric acid .  It is also related to or classified as organofluorine compound  . It is also related to or classified as acyclic carboxylic anhydride .


The molecule <smiles>S1C(=N[C@](C1)(C(=O)O)C)C[C@H](O)[C@H]2N[C@@H]([C@@H]3N=C(C4=C(O)C=CC=C4)SC3)SC2</smiles> <smiles>S1C(=N[C@](C1)(C(=O)O)C)C[C@H](O)[C@H]2N[C@@H]([C@@H]3N=C(C4=C(O)C=CC=C4)SC3)SC2</smiles> is Piscibactin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC=CC=C2)[C@@H]1OC=3C(C=4OC5=C(C(=O)C4)C(O)=CC(OC)=C5OC)=CC=CC3)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC=CC=C2)[C@@H]1OC=3C(C=4OC5=C(C(=O)C4)C(O)=CC(OC)=C5OC)=CC=CC3)CO</smiles> is Skullcapflavone I 2'-(2''-E-cinnamoylglucoside). It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1</smiles> <smiles>c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1</smiles> is octacene. It is also related to or classified as acene  . It is also related to or classified as octacenes .


The molecule <smiles>NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O</smiles> is the L-enantiomer of argininium(1+). It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of L-arginine . It is also related to or classified as argininium(1+)  .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C(C(O)C(C(=O)/C(=C/C)/C)C)C)C=COC4)[C@@H]5[C@@H](O)C=CC=C5[C@H]2O)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C(C(O)C(C(=O)/C(=C/C)/C)C)C)C=COC4)[C@@H]5[C@@H](O)C=CC=C5[C@H]2O)C</smiles> is [(1R,4S,5S,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-15-yl] (E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>S1C[C@@](N=C1[C@@]2(N=C(SC2)C=3N=C(SC3)C[C@H](OC)[C@@H]([C@H](O)[C@H]([C@@H](O)[C@@H](CCC)C)C)C)C)(C(=O)N[C@@H]([C@H](CC)C)[C@@H](O)[C@@H](C)C(OCC)=O)C</smiles> <smiles>S1C[C@@](N=C1[C@@]2(N=C(SC2)C=3N=C(SC3)C[C@H](OC)[C@@H]([C@H](O)[C@H]([C@@H](O)[C@@H](CCC)C)C)C)C)(C(=O)N[C@@H]([C@H](CC)C)[C@@H](O)[C@@H](C)C(OCC)=O)C</smiles> is Hoiamide C. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C3O[C@@H]([C@H](OC(=O)C)CC3=C(OC)C=C2O)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C3O[C@@H]([C@H](OC(=O)C)CC3=C(OC)C=C2O)C4=CC(O)=C(O)C=C4)CO</smiles> is Barbatoflavan. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S(O)(=O)=O)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S(O)(=O)=O)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an indolylmethylglucosinolic acid that is glucobrassicin bearing an additional sulfo group on the indole nitrogen. Its functional parent is glucobrassicin . It is a conjugate acid of sulfoglucobrassicin(1-) . It is also related to or classified as indolyl carbohydrate , indolylmethylglucosinolic acid .


The molecule <smiles>Cc1c(cc(N)cc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Cc1c(cc(N)cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is an amino-nitrotoluene that is 2,6-dinitrotoluene substituted at position 4 by an amino group. It has the role of explosive . It has the role of marine metabolite . It has the role of fungal xenobiotic metabolite . It is also related to or classified as amino-nitrotoluene .


The molecule <smiles>OC(=O)CCCCCCCCCCC#CC#CCCCCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCC#CC#CCCCCCCCCCC</smiles> is 12,14-Pentacosadiynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[Mg]</smiles> <smiles>[Mg]</smiles> is magnesium atom. It has the role of macronutrient . It is also related to or classified as alkaline earth metal atom .


The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)O)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)O)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A polyprenyl phospho oligosaccharide that consists of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>Nc1[nH]cnc1C(O)=O</smiles> <smiles>Nc1[nH]cnc1C(O)=O</smiles> is an imidazole-4-carboxylic acid compound having an amino substituent at the 5-position. It is also related to or classified as aminoimidazole , imidazole-4-carboxylic acid .


The molecule <smiles>OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A perfluoroalkanesulfonic acid that is octane-1-sulfonic acid in which all seventeen of the hydrogens that are attached to carbons hvae been replaced by fluorines. It has the role of antilipemic drug . It has the role of persistent organic pollutant . Its functional parent is octane-1-sulfonic acid . It is also related to or classified as perfluoroalkanesulfonic acid .


The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)O)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)O)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H]C(c1ccc(O)cc1)=C(C)c1ccc(O)cc1</smiles> <smiles>[H]C(c1ccc(O)cc1)=C(C)c1ccc(O)cc1</smiles> is 4,4'-dihydroxy-alpha-methylstilbene. It has the role of mouse metabolite . It is also related to or classified as stilbenol  .


The molecule <smiles>c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1</smiles> <smiles>c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1</smiles> is an acene that consists of six ortho-fused benzene rings in a rectilinear arrangement. It is also related to or classified as acene  . It is also related to or classified as hexacenes .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@H]3OC4=C(C(=O)C3)C=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C4)C=C2)CO)[C@@H]6OCC(O)([C@@H]6O)CO</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C([C@H]3OC4=C(C(=O)C3)C=CC(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C4)C=C2)CO)[C@@H]6OCC(O)([C@@H]6O)CO</smiles> is Liquiritigenin 7-glucoside-4'-apiosyl-(1->2)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>N[C@@H](CSC1=CC(=O)C(=O)c2[nH]cc(C[C@H](N)C(O)=O)c12)C(O)=O</smiles> <smiles>N[C@@H](CSC1=CC(=O)C(=O)c2[nH]cc(C[C@H](N)C(O)=O)c12)C(O)=O</smiles> is an L-tryptophan derivative that is L-tryptophan-6,7-dione in which a cysteine unit is attached at position 4 via its side-chain thiol group. It is also related to or classified as orthoquinones , L-cysteine thioether , L-tryptophan derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A straight-chain saturated fatty acid anion that is the conjugate base of pentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as very long-chain fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .


The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)cc3)c2O[C@@H]1c1ccc(O)cc1</smiles> <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)cc3)c2O[C@@H]1c1ccc(O)cc1</smiles> is A biflavonoid consisting of two molecules of afzelechin joined by a (4alpha->8) linkage. It has the role of plant metabolite . Its functional parent is afzelechin . It is also related to or classified as proanthocyanidin , biflavonoid .


The molecule <smiles>CC(=O)NCCCCC([O-])=O</smiles> <smiles>CC(=O)NCCCCC([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxopentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>OP([O-])(=O)C[C@@H](CN(C(C)=O)O)O</smiles> <smiles>OP([O-])(=O)C[C@@H](CN(C(C)=O)O)O</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCS(O)(=O)=O</smiles> <smiles>CCCCCCCCS(O)(=O)=O</smiles> is octane-1-sulfonic acid. It has the role of local anaesthetic . It is also related to or classified as organosulfonic acid  .


The molecule <smiles>O1[C@@H]([C@H]1C#CC#CCCC(OC)=O)CCC\C=C/C=C\CC</smiles> <smiles>O1[C@@H]([C@H]1C#CC#CCCC(OC)=O)CCC\C=C/C=C\CC</smiles> is methyl 8R,9R-epoxy-13Z,15Z-eicosadien-4,6-diynoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12</smiles> <smiles>COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12</smiles> is A sulfonamide that is N-phenylmethanesulfonamide substituted by a methoxy group at position 3 and an acridin-9-ylamino group at position 4. It exhibits  antineoplastic activity. It has the role of antineoplastic agent . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor .  It is also related to or classified as sulfonamide  . It is also related to or classified as acridines , aromatic ether .


The molecule <smiles>N1=C(C2=NC=CC(=C2)C)C=C(C=C1)N=CC(=C(N)C)C</smiles> <smiles>N1=C(C2=NC=CC(=C2)C)C=C(C=C1)N=CC(=C(N)C)C</smiles> is A member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and 3-amino-2-methylbut-2-en-1-imino groups. It is also related to or classified as imine  . It is also related to or classified as enamine  . It is also related to or classified as bipyridines .


The molecule <smiles>CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O</smiles> <smiles>CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O</smiles> is A member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are replaced by 2-ethoxyethyl and 4-(4-fluorophenoxy)phenoxy groups. It is a potent and selective inhibitor of matrix MMP-13 (metalloproteinase-13, collagenase 3). It has the role of matrix metalloproteinase inhibitor . It is also related to or classified as barbiturates  .


The molecule <smiles>OC1CCOP(=O)(N1)N(CCCl)CCCl</smiles> <smiles>OC1CCOP(=O)(N1)N(CCCl)CCCl</smiles> is A phosphorodiamide that consists of 2-amino-1,3,2-oxazaphosphinan-4-ol 2-oxide having two 2-chloroethyl groups attached to the exocyclic nitrogen. It has the role of alkylating agent . It has the role of metabolite .  It is also related to or classified as organochlorine compound  . It is also related to or classified as phosphorodiamide , nitrogen mustard .


The molecule <smiles>NC(=O)NS(=O)(=O)NC(N)=O</smiles> <smiles>NC(=O)NS(=O)(=O)NC(N)=O</smiles> is N,N''-sulfonyldiurea. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It is also related to or classified as sulfuric amide , ureas .


The molecule <smiles>N1=C(C2=NC=CC(=C2)C)C=C(C=C1)C(O)=O</smiles> <smiles>N1=C(C2=NC=CC(=C2)C)C=C(C=C1)C(O)=O</smiles> is A member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and carboxy groups. It is also related to or classified as monocarboxylic acid , aromatic carboxylic acid , bipyridines .


The molecule <smiles>OS(=O)(=O)Oc1ccc2ccc3ccccc3c2c1</smiles> <smiles>OS(=O)(=O)Oc1ccc2ccc3ccccc3c2c1</smiles> is 3-phenanthryl hydrogen sulfate. It is a conjugate acid of 3-phenanthryl sulfate . It is also related to or classified as phenanthryl hydrogen sulfate .


The molecule <smiles>OC1(C2C(CC1O)C(=COC2OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC(O)=C(O)C=C4)C(O)=O)C</smiles> <smiles>OC1(C2C(CC1O)C(=COC2OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC(O)=C(O)C=C4)C(O)=O)C</smiles> is Lippioside II. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>OC(=O)C(\Cl)=C(Cl)/C(Cl)=C(/Cl)C(O)=O</smiles> <smiles>OC(=O)C(\Cl)=C(Cl)/C(Cl)=C(/Cl)C(O)=O</smiles> is tetrachloro-cis,cis-muconic acid. Its functional parent is cis,cis-muconic acid . It is a conjugate acid of tetrachloro-cis,cis-muconate(2-) . It is also related to or classified as tetrachloromuconic acid  .


The molecule <smiles>N1=C(C2=NC=CC(=C2)C)C=C(C=C1)C([H])=O</smiles> <smiles>N1=C(C2=NC=CC(=C2)C)C=C(C=C1)C([H])=O</smiles> is A member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and formyl groups. It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as bipyridines .


The molecule <smiles>C[C@H]([NH3+])[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@@](O)(C)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1</smiles> <smiles>C[C@H]([NH3+])[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@@](O)(C)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1</smiles> is major microspecies at pH 7.3. It is a conjugate acid of Gentamicin C2a . It is also related to or classified as gentamycin C .


The molecule <smiles>OC(=O)CC#CCCCCC#CCCCCC#CCCCCCC</smiles> <smiles>OC(=O)CC#CCCCCC#CCCCCC#CCCCCCC</smiles> is 3,9,15-Docosatriynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1</smiles> <smiles>c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1</smiles> is an acene that consists of seven ortho-fused benzene rings in a rectilinear arrangement. It is also related to or classified as acene  . It is also related to or classified as heptacenes .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Octatriacontanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C</smiles> <smiles>[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C</smiles> is A cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23; a hydroxy function at C-25 is acetylated. It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as cucurbitacin .


The molecule <smiles>[O-]C(=O)C1=CC=CC(=C1O)C</smiles> <smiles>[O-]C(=O)C1=CC=CC(=C1O)C</smiles> is 3-methylsalicylate. Its functional parent is salicylate . It is also related to or classified as monohydroxybenzoate .


The molecule <smiles>OS(=O)(=O)c1ccccc1.CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC</smiles> <smiles>OS(=O)(=O)c1ccccc1.CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC</smiles> is the benzenesulfonate salt of amlodipine. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of calcium channel blocker . It is also related to or classified as organosulfonate salt .


The molecule <smiles>[H]OS(=O)(=O)O[H]</smiles> <smiles>[H]OS(=O)(=O)O[H]</smiles> is A sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom. It has the role of catalyst . It is a conjugate acid of hydrogensulfate . It is also related to or classified as sulfur oxoacid .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Hexatriacontylic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O</smiles> is A hydroxybenzoic acid that is salicylic acid substituted by a pentadecyl group at position 6. It is a major component of cashew nut shell liquid and exhibits an extensive range of bioactivities. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It has the role of antibacterial 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 EC 2.3.1.48 (histone acetyltransferase) inhibitor . It has the role of plant metabolite . Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid , hydroxy monocarboxylic acid .


The molecule <smiles>C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(COC(CCCCCCC/C=C\CCCCCCCC)=O)O</smiles> <smiles>C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(COC(CCCCCCC/C=C\CCCCCCCC)=O)O</smiles> is A 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and linoleoyl respectively. Its functional parent is oleic acid . Its functional parent is linoleic acid . It is also related to or classified as 1,3-diglyceride  . It is also related to or classified as diacylglycerol 36:3  .


The molecule <smiles>[Na+].[H]C12SC(C)(C)C(C(=O)[O-])N2C(=O)C1NC(=O)C(N)C3=CC=C(O)C=C3</smiles> <smiles>[Na+].[H]C12SC(C)(C)C(C(=O)[O-])N2C(=O)C1NC(=O)C(N)C3=CC=C(O)C=C3</smiles> is an  organic sodium salt that is the monosodium salt of amoxicillin. It is also related to or classified as organic sodium salt .


The molecule <smiles>O=[Tc]=O</smiles> <smiles>O=[Tc]=O</smiles> is A metal oxide with formula TcO2. It is also related to or classified as metal oxide , technetium molecular entity .


The molecule <smiles>Cn1c(N)nc(=O)c2[nH]cnc12</smiles> <smiles>Cn1c(N)nc(=O)c2[nH]cnc12</smiles> is A 3-methylguanine that is 3,7-dihydro-6H-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3. It is also related to or classified as 3-methylguanine  .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Psyllic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[H][C@]12O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12</smiles> <smiles>[H][C@]12O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12</smiles> is A member of the class of aflatoxins that is 8,9-dihydro-9-hydroxyaflatoxin B1 having an S-glutathionyl moiety attached at position 8. It has the role of xenobiotic metabolite . It is also related to or classified as organic sulfide  . It is also related to or classified as aflatoxin , glutathione conjugate , aromatic ether .


The molecule <smiles>O=C(O)[C@@H](NC(CC1=CNC2=CC=CC=C12)=O)CC(=O)O</smiles> <smiles>O=C(O)[C@@H](NC(CC1=CNC2=CC=CC=C12)=O)CC(=O)O</smiles> is an N-acyl-L-aspartic acid in which the acyl group is specified as indole-3-acetyl. It has the role of plant metabolite . Its functional parent is indole-3-acetic acid . It is a conjugate acid of N-(indole-3-acetyl)-L-aspartate(2-) . It is also related to or classified as N-acyl-L-aspartic acid  . It is also related to or classified as indole-L-aspartic acid conjugate , indoleacetic acid amide conjugate .


The molecule <smiles>OC(=O)C(=O)CCc1c(O)cc([nH]c1=O)C(O)=O</smiles> <smiles>OC(=O)C(=O)CCc1c(O)cc([nH]c1=O)C(O)=O</smiles> is A  pyridone that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxopropyl group at position 5. It is a conjugate acid of 5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate . It is also related to or classified as oxo dicarboxylic acid , monohydroxypyridine , pyridone .


The molecule <smiles>COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O</smiles> <smiles>COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O</smiles> is A compound composed of the standard 2,3-dimethoxy-5-methylbenzoquinone nucleus common to ubiquinones; and a side chain of a single isoprenoid unit. It is also related to or classified as ubiquinones  .


The molecule <smiles>[H][Bi-]([H])[H]</smiles> <smiles>[H][Bi-]([H])[H]</smiles> is trihydridobismuthate(.1-). It is also related to or classified as inorganic radical anion , bismuth hydride .


The molecule <smiles>OC(=O)C(=O)\C=C\c1c(O)cc([nH]c1=O)C([O-])=O</smiles> <smiles>OC(=O)C(=O)\C=C\c1c(O)cc([nH]c1=O)C([O-])=O</smiles> is an  oxo carboxylic acid anion that is the conjugate base of 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid. It is also related to or classified as oxo carboxylic acid anion .


The molecule <smiles>COc1ccc(cc1)-c1coc2cc(O)c(OC)cc2c1=O</smiles> <smiles>COc1ccc(cc1)-c1coc2cc(O)c(OC)cc2c1=O</smiles> is A  4'-methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 6 and 4' and a hydroxy group at position 7. It has the role of plant metabolite . Its functional parent is isoflavone . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>O=C([O-])[C@@H](NC(CC1=CNC2=CC=CC=C12)=O)CC(=O)[O-]</smiles> <smiles>O=C([O-])[C@@H](NC(CC1=CNC2=CC=CC=C12)=O)CC(=O)[O-]</smiles> is an N-acyl-L-aspartate(2-) obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)-L-aspartic acid. It has the role of plant metabolite . It is also related to or classified as N-acyl-L-aspartate(2-)  .


The molecule <smiles>Oc1cc([nH]c(=O)c1CCC=O)C([O-])=O</smiles> <smiles>Oc1cc([nH]c(=O)c1CCC=O)C([O-])=O</smiles> is A pyridinemonocarboxylate that is the conjugate base of 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid. It is also related to or classified as pyridinemonocarboxylate .


The molecule <smiles>OC(=O)CCCCCCCCCCC#CC#CCCCCCCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCC#CC#CCCCCCCCCCCCC</smiles> is 12,14-Heptacosadiynoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[C@@]12([C@@]3([C@@](C[C@@H](C1)O)([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])COC2=O)[H])C</smiles> <smiles>[C@@]12([C@@]3([C@@](C[C@@H](C1)O)([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])COC2=O)[H])C</smiles> is A C20-gibberellin that is tha lactone form of gibberellin A15 carrying two additional hydroxy substituents at positions 3 and 7. It has the role of plant metabolite . Its functional parent is gibberellin A15 (lactone form) .  It is also related to or classified as lactone  . It is also related to or classified as C20-gibberellin , dihydroxy monocarboxylic acid , gibberellin monocarboxylic acid , olefinic compound .


The molecule <smiles>CC(=C)C(CCCC(O)=O)CC(=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>CC(=C)C(CCCC(O)=O)CC(=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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-isopropenylpimelic acid. Its functional parent is coenzyme A . It is also related to or classified as acyl-CoA  .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Hexatetracontanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[Cl-].CCN(CC)c1ccc2nc3ccc(cc3[n+](-c3ccccc3)c2c1)\N=N\c1ccc(cc1)N(C)C</smiles> <smiles>[Cl-].CCN(CC)c1ccc2nc3ccc(cc3[n+](-c3ccccc3)c2c1)\N=N\c1ccc(cc1)N(C)C</smiles> is Janus Green B chloride. It has the role of dye . It is also related to or classified as organic chloride salt .


The molecule <smiles>SC#N</smiles> <smiles>SC#N</smiles> is A hydracid that is cyanic acid in which the oxygen is replaced by a sulfur atom. It has the role of Escherichia coli metabolite . It is a conjugate acid of thiocyanate .  It is also related to or classified as hydracid  . It is also related to or classified as organosulfur compound , one-carbon compound .


The molecule <smiles>CC(NC(C)C(O)=O)C(O)=O</smiles> <smiles>CC(NC(C)C(O)=O)C(O)=O</smiles> is an amino dicarboxylic acid that is 2,2'-iminodiacetic acid substituted by methyl groups at positions 2 and 2'. Its functional parent is propionic acid . It is a conjugate acid of 2,2'-iminodipropanoate . It is a conjugate acid of 2,2'-iminodipropanoate(1-) . It is also related to or classified as amino dicarboxylic acid , amino acid opine .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA.


The molecule <smiles>O=C(OC)CCCCCCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O=C(OC)CCCCCCCCCCC/C=C\CCCCCCCC</smiles> is methyl erucate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C(CCCO)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O</smiles> <smiles>C(CCCO)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine that is anandamide in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It has the role of human xenobiotic metabolite . Its functional parent is anandamide . Its functional parent is 20-HETE . It is also related to or classified as N-(long-chain-acyl)ethanolamine  . It is also related to or classified as oxidized N-(fatty acyl)-ethanolamine  .  It is also related to or classified as N-(polyunsaturated fatty acyl)ethanolamine  . It is also related to or classified as endocannabinoid .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. Its functional parent is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C(=O)[O-])O)O</smiles> is an omega-carboxyacyl-CoA(5-) obtained by deprotonation of the phosphate, diphosphate and carboxy groups of any 3-carboxy-3-hydroxypropanoyl-CoA; major species at pH 7.3. It is an omega-carboxyacyl-CoA(5-) and a monocarboxylic acid anion. It is a conjugate base of a 3-carboxy-3-hydroxypropanoyl-CoA.


The molecule <smiles>CC(C)NCCN(C=1C=CC2=C(C1)N=C(C=N2)C=3C=NN(C)C3)C4=CC(=CC(=C4)OC)OC</smiles> <smiles>CC(C)NCCN(C=1C=CC2=C(C1)N=C(C=N2)C=3C=NN(C)C3)C4=CC(=CC(=C4)OC)OC</smiles> is erdafitinib is a Kinase Inhibitor. The mechanism of action of erdafitinib is as a Fibroblast Growth Factor Receptor Inhibitor, and Cytochrome P450 3A4 Inhibitor, and Cytochrome P450 3A4 Inducer, and P-Glycoprotein Inhibitor, and Organic Cation Transporter 2 Inhibitor. It is also related to or classified as organic molecular entity .


The molecule <smiles>P(OP(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)OP(=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=CN=C(N)C6N=C5)[O-])(=O)[O-])(=O)[O-])(=O)([O-])[O-]</smiles> <smiles>P(OP(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)OP(=O)(OC[C@H]4O[C@H]([C@@H]([C@@H]4O)O)N5C=6N=CN=C(N)C6N=C5)[O-])(=O)[O-])(=O)[O-])(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of 5'-triphosphoadenylyl-(2'->5')-adenosine. Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCS</smiles> <smiles>CCCS</smiles> is an alkanethiol that is propane substituted by a thiol group at position 1. It has the role of plant metabolite . It is also related to or classified as alkanethiol  .


The molecule <smiles>CNCCOP(O)(O)=O</smiles> <smiles>CNCCOP(O)(O)=O</smiles> is the O-phospho derivative of N-methylethanolamine. Its functional parent is N-methylethanolamine . It is a conjugate acid of N-methylethanolaminium phosphate(1-) . It is also related to or classified as phosphoethanolamine .


The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O</smiles> is a taxifolin that has (2R,3R)-configuration. It has a role as a metabolite. It is a conjugate acid of a (+)-taxifolin(1-). It is an enantiomer of a (-)-taxifolin.


The molecule <smiles>O=C(OC)CCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(OC)CCCCCCCCCCCCCCCCCCCCC</smiles> is methyl behenate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O)O1</smiles> <smiles>C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(NCCO)=O)O1</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 14,15-double bond of anandamide. It has the role of human xenobiotic metabolite . Its functional parent is anandamide . Its functional parent is 14,15-EET . It is also related to or classified as N-(long-chain-acyl)ethanolamine  . It is also related to or classified as oxidized N-(fatty acyl)-ethanolamine  . It is also related to or classified as epoxide  .  It is also related to or classified as N-(polyunsaturated fatty acyl)ethanolamine  . It is also related to or classified as endocannabinoid .


The molecule <smiles>CCOC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> <smiles>CCOC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is 4-amino-N-(4-ethoxyphenyl)benzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 6-phospho-beta-D-glucosyl-(1->4)-D-glucose; major species at pH 7.3. It is a conjugate base of a 6-phospho-beta-D-glucosyl-(1->4)-D-glucose.


The molecule <smiles>[O-]C(CCCCCC1C(/C=C/C=C/C=C\C=C\C(C/C=C\CC)O)O1)=O</smiles> <smiles>[O-]C(CCCCCC1C(/C=C/C=C/C=C\C=C\C(C/C=C\CC)O)O1)=O</smiles> is A docosanoid anion that is the conjugate base of 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.   It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , hydroxy fatty acid anion .


The molecule <smiles>O=C1C=2C3=C(C(O)=CC(=C3[C@H](C)[C@H](C2C4=C(O)C=CC=C4O)[C@@H](CC(=O)C5=C(O)C=CC=C5O)C)O)C(=C1)O</smiles> <smiles>O=C1C=2C3=C(C(O)=CC(=C3[C@H](C)[C@H](C2C4=C(O)C=CC=C4O)[C@@H](CC(=O)C5=C(O)C=CC=C5O)C)O)C(=C1)O</smiles> is (+)-dalmanol C. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>S(O)(=O)(=O)C(CCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> <smiles>S(O)(=O)(=O)C(CCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is 6-Gingesulfonic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC(=O)N[C@@H]([C@H]1OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@@](O[C@@H]7[C@@H](CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)O)(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)N)O)[C@H]([C@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O</smiles> is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 2, 11, 17, 19 and 107 lipopolysaccharide (LPS) core region.


The molecule <smiles>O([C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)CO)O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of alpha-D-glucopyranose, D-glucopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. Its functional parent is nigerose . It is also related to or classified as glucotriose , partially-defined glycan .


The molecule <smiles>O=C1C=C[C@@](/C=C/C(=C\C(=O)O)/C)(C)C(C1(C)C)=O</smiles> <smiles>O=C1C=C[C@@](/C=C/C(=C\C(=O)O)/C)(C)C(C1(C)C)=O</smiles> is Botrytisic acid B. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O=C(OC)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> <smiles>O=C(OC)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is cis-5,8,11,14,17-eicosapentaenoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(NCCO)=O)O1</smiles> <smiles>C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(NCCO)=O)O1</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 11,12-double bond of anandamide. It has the role of human xenobiotic metabolite . Its functional parent is anandamide . Its functional parent is 11,12-EET . It is also related to or classified as N-(long-chain-acyl)ethanolamine  . It is also related to or classified as oxidized N-(fatty acyl)-ethanolamine  . It is also related to or classified as epoxide  .  It is also related to or classified as N-(polyunsaturated fatty acyl)ethanolamine  . It is also related to or classified as endocannabinoid .


The molecule <smiles>CC[C@@H]1NC(=O)[C@H]([C@H](OS([O-])(=O)=O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C</smiles> <smiles>CC[C@@H]1NC(=O)[C@H]([C@H](OS([O-])(=O)=O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C</smiles> is an organosulfate oxoanion that is the conjugate base of cyclosporin A hydrogen sulfate resulting from the deprotonation of the sulfooxy group. It is a metabolite of cyclosporin A found in human bile and plasma. It has the role of drug metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>C1CCC(CC1)N=C=NCCN1CCOCC1</smiles> <smiles>C1CCC(CC1)N=C=NCCN1CCOCC1</smiles> is A carbodiimide having cyclcohexyl and 2-(4-morpholinyl)ethyl as the two N-substituents. It has the role of cross-linking reagent .  It is also related to or classified as carbodiimide  . It is also related to or classified as morpholines .


The molecule <smiles>C[C@H]1[C@@]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)(CO)O</smiles> is dianion of dTDP-L-dihydrostreptose arising from deprotonation of both free diphosphate OH groups. It is a conjugate base of a dTDP-L-dihydrostreptose.


The molecule <smiles>[O-]C(CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O</smiles> <smiles>[O-]C(CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O</smiles> is A (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoate in which the chiral centre at position 17 has S-configuration. An intermediate of specialised proresolving mediators. It is also related to or classified as (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoate  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.


The molecule <smiles>CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A short chain fatty acyl-CoA(4-) that is the tetraanion of isobutyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as short chain fatty acyl-CoA(4-)  . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>COC1=CC(O)=C(C=C1)C(O)=O</smiles> <smiles>COC1=CC(O)=C(C=C1)C(O)=O</smiles> is A methoxybenzoic acid that is benzoic acid substituted by hydroxy and methoxy groups at positions 2 and 4, respectively. It has the role of plant metabolite . It is a conjugate acid of 2-hydroxy-4-methoxybenzoate . It is also related to or classified as methoxybenzoic acid , monohydroxybenzoic acid .