The molecule <smiles>O=C1O[C@](C(=O)OC)(CC2=CC(=C(O)C=C2)CC=C(C)C)C(=C1OC([C@@H](O)CC3=C(O)C=CC(=C3)C[C@]4(OC(=O)C(=C4C5=CC=C(O)C=C5)O)C(=O)OC)(C)C)C6=CC=C(O)C=C6</smiles> <smiles>O=C1O[C@](C(=O)OC)(CC2=CC(=C(O)C=C2)CC=C(C)C)C(=C1OC([C@@H](O)CC3=C(O)C=CC(=C3)C[C@]4(OC(=O)C(=C4C5=CC=C(O)C=C5)O)C(=O)OC)(C)C)C6=CC=C(O)C=C6</smiles> is Asperbutenolide A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCC#CC(CN(C)C)(C)C</smiles> <smiles>CCC#CC(CN(C)C)(C)C</smiles> is an acetylenic compound that is 2,2-tetramethyl-3-hexyn-1-amine in which both amino hydrogens have been replaced by methyl groups. It is also related to or classified as tertiary amine  . It is also related to or classified as acetylenic compound  .


The molecule <smiles>C(CCCCCCCCCCCC)CCCCCCCCC(OCC(O)CO)=O</smiles> <smiles>C(CCCCCCCCCCCC)CCCCCCCCC(OCC(O)CO)=O</smiles> is A fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of docosanoic acid. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is glycerol . Its functional parent is docosanoic acid . It is also related to or classified as fatty acid ester  . It is also related to or classified as 1-monoglyceride  .


The molecule <smiles>COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O</smiles> <smiles>COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O</smiles> is A morphinane alkaloid from the opium poppy, in which the 5,6,8,14-tetradehydromorphinan-7-one skeleton is substituted at position 4 by a hydroxyl group, positions 3 and 6 by methoxy groups and position N17 by a methyl group. An intermediate in the biosynthesis of narcotic analgesics such as morphine and codeine. It has the role of metabolite . It has the role of anti-HBV agent . It is also related to or classified as morphinane alkaloid .


The molecule <smiles>C=1C=C(C=CC1)C([C@H](NC)C)=O</smiles> <smiles>C=1C=C(C=CC1)C([C@H](NC)C)=O</smiles> is A 2-methylamino-1-phenylpropan-1-one that has (R)-configuration. It is also related to or classified as 2-methylamino-1-phenylpropan-1-one  .


The molecule <smiles>CC[C@H](O)C([O-])=O</smiles> <smiles>CC[C@H](O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (S)-2-hydroxybutyric acid, obtained by decarboxylation of the carboxy group. It is also related to or classified as 2-hydroxybutyrate  .


The molecule <smiles>[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the open-chain form of D-glucosamine. Its functional parent is aldehydo-D-glucose . It is also related to or classified as D-glucosamine  .


The molecule <smiles>CC[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (R)-2-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate acid of a (R)-2-hydroxybutanoyl-CoA.


The molecule <smiles>S=C=N/C(/C(=O)O[C@H]1[C@H](O[C@H]2O[C@H]([C@](O)([C@@H](OC(=O)[C@@H](CC)C)C)[C@H](C2)O)C)[C@@H](O)[C@H]([C@@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C/C</smiles> <smiles>S=C=N/C(/C(=O)O[C@H]1[C@H](O[C@H]2O[C@H]([C@](O)([C@@H](OC(=O)[C@@H](CC)C)C)[C@H](C2)O)C)[C@@H](O)[C@H]([C@@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C/C</smiles> is O-demethylpaulomycin A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H]C(=C([H])C(=O)CC(=O)C(O)=O)C(O)=O</smiles> <smiles>[H]C(=C([H])C(=O)CC(=O)C(O)=O)C(O)=O</smiles> is A heptenedioic acid that is hept-2-enedioic acid substituted by oxo groups at positions 4 and 6. It is a conjugate acid of 4,6-dioxohept-2-enedioate . It is also related to or classified as heptenedioic acid , oxo dicarboxylic acid , beta-diketone .


The molecule <smiles>OCC(COC(CCCCCCCCC/C=C\CCCCCCCC)=O)O</smiles> <smiles>OCC(COC(CCCCCCCCC/C=C\CCCCCCCC)=O)O</smiles> is A 1-monoglyceride resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid (also known as gondoic acid) with one of the primary hydroxy groups of glycerol. It is also related to or classified as 1-monoglyceride  . It is also related to or classified as organic molecular entity .


The molecule <smiles>Cl.CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1</smiles> <smiles>Cl.CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1</smiles> is the hydrochloride salt of (R)-cyclopentolate. It is also related to or classified as cyclopentolate hydrochloride , hydrochloride .


The molecule <smiles>C=1C=C(C=CC1)C(C(NC)C)=O</smiles> <smiles>C=1C=C(C=CC1)C(C(NC)C)=O</smiles> is an aromatic ketone that is propiophenone in which the hydrogen alpha- to the keto group has been replaced by a methylamino group. It is also related to or classified as secondary amino compound , aromatic ketone .


The molecule <smiles>CC(=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)C</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 7-methyl-3-oxooct-6-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 7-methyl-3-oxooct-6-enoyl-CoA.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>O=C1C=C(OCCC2=CC=C(O)C=C2)C[C@@H]([C@]1(O)CC)O</smiles> <smiles>O=C1C=C(OCCC2=CC=C(O)C=C2)C[C@@H]([C@]1(O)CC)O</smiles> is Trieffusol C. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of thromboxanes that is thromboxane A2 in which the bridging oxygen has been replaced by a methylene group. It has a role as a vasoconstrictor agent and a thromboxane A2 agonist. It is a thromboxane, a hydroxy monocarboxylic acid, a bridged compound, a cyclic ether and a secondary allylic alcohol. It derives from a thromboxane A2. It is a conjugate acid of a carbocyclic thromboxane A2(1-).


The molecule <smiles>OCc1ccccc1O</smiles> <smiles>OCc1ccccc1O</smiles> is A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2. It has the role of human urinary metabolite . Its functional parent is phenol . Its functional parent is benzyl alcohol .  It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as hydroxybenzyl alcohol .


The molecule <smiles>C(CCCCCCCCCCCC(OCC(CO)O)=O)CCCCCCC</smiles> <smiles>C(CCCCCCCCCCCC(OCC(CO)O)=O)CCCCCCC</smiles> is A 1-monoglyceride resulting from the formal condensation of the carboxy group of icosanoic acid with one of the primary hydroxy groups of glycerol. It has the role of plant metabolite . Its functional parent is icosanoic acid . It is also related to or classified as 1-monoglyceride  .


The molecule <smiles>O=C(O)[C@](O)([C@@H](N)CC(C)C)CC=1NC=NC1</smiles> <smiles>O=C(O)[C@](O)([C@@H](N)CC(C)C)CC=1NC=NC1</smiles> is Leuhistin. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCC(SC[C@@H](C([O-])=O)[NH3+])(C)CCO</smiles> <smiles>CCCC(SC[C@@H](C([O-])=O)[NH3+])(C)CCO</smiles> is an S-conjugate L-cysteine zwitterion substituted by a (1-hydroxy-3-methylhexan-3-yl) group; major species at pH 7.3. It is also related to or classified as S-alkyl-L-cysteine zwitterion  .


The molecule <smiles>Oc1ccc(cc1)-c1coc2cc3OCOc3c(O)c2c1=O</smiles> <smiles>Oc1ccc(cc1)-c1coc2cc3OCOc3c(O)c2c1=O</smiles> is A hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4'. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of immunomodulator . It is also related to or classified as organic heterotricyclic compound , hydroxyisoflavone , oxacycle .


The molecule <smiles>OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is the 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of trans-caffeic acid. It has the role of antioxidant . It has the role of non-steroidal anti-inflammatory drug . It has the role of serine proteinase inhibitor . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of peripheral nervous system drug . It has the role of plant metabolite . Its functional parent is trans-caffeic acid . It is a conjugate acid of rosmarinate .    It is also related to or classified as carboxylic ester  . It is also related to or classified as monocarboxylic acid , phenylpropanoid , polyphenol .


The molecule <smiles>C1=CC=C(C=C1)[As]=O</smiles> is an arsine oxide derived from phenylarsine. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an apoptosis inducer and an antineoplastic agent.


The molecule <smiles>CN(C)CCC[C@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F</smiles> is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has R-configuration at the chiral centre. It is the inactive enantiomer of citalopram. It is a conjugate base of a (R)-citalopram(1+). It is an enantiomer of an escitalopram.


The molecule <smiles>C1([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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O</smiles> <smiles>C1([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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O</smiles> is A beta-D-glucan in which six D-glucose residues are connected by beta(1->3) linkages.  It is also related to or classified as beta-D-glucan  . It is also related to or classified as glucohexaose .


The molecule <smiles>O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC[C@@H]1[C@H](CCCCCCCC)O1)=O</smiles> <smiles>O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC[C@@H]1[C@H](CCCCCCCC)O1)=O</smiles> is an lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine.  It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  . It is also related to or classified as lysophosphatidylcholine 18:0  . It is also related to or classified as oxidized 1-acyl-sn-glycero-3-phosphocholine zwitterion .


The molecule <smiles>CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of geranylgeranyl diphosphate arising from deprotonation of the three acidic OH groups of the diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCC(SC[C@@H](C(NCC([O-])=O)=O)[NH3+])(C)CCO</smiles> <smiles>CCCC(SC[C@@H](C(NCC([O-])=O)=O)[NH3+])(C)CCO</smiles> is an S-conjugate L-cysteinylglycine zwitterion substituted by a (1-hydroxy-3-methylhexan-3-yl) group; major species at pH 7.3. It is also related to or classified as S-substituted L-cysteinylglycine zwitterion  .


The molecule <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC(O)=O)c4c3C2=O</smiles> <smiles>CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC(O)=O)c4c3C2=O</smiles> is rifamycin B. It is a conjugate acid of rifamycin B(2-) .  It is also related to or classified as carboxylic acid  .  It is also related to or classified as acetate ester  . It is also related to or classified as rifamycins , organic heterotetracyclic compound .


The molecule <smiles>[O-]C(=O)CC(=N)C([O-])=O</smiles> <smiles>[O-]C(=O)CC(=N)C([O-])=O</smiles> is dicarboxylate anion arising from deprotonation of both carboxylic acid groups of iminoaspartic acid. It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>O=C1NC(C(=O)O)=CC2=C([C@@H]1C=3C4=C(C=CC=C4)NC3)NC=5C=CC=CC25</smiles> <smiles>O=C1NC(C(=O)O)=CC2=C([C@@H]1C=3C4=C(C=CC=C4)NC3)NC=5C=CC=CC25</smiles> is Chromoazepinone C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C(N=CN1)CCN</smiles> is an aralkylamino compound that is histamine bearing a methyl substituent at the 5 position on the ring. It has a role as a metabolite and a histamine agonist. It is a member of imidazoles and an aralkylamino compound. It derives from a histamine.


The molecule <smiles>C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)SC2=CC=CC=C2</smiles> is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-2-methyl-3-sulfanylpropanoyl group. The active metabolite of zofenopril. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite and a vasodilator agent. It is a N-acyl-L-amino acid, an aryl sulfide, a thiol and a L-proline derivative. It is a conjugate acid of a zofenoprilat(1-).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A D-altrofuranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as D-altrofuranose  .


The molecule <smiles>[O-]C(=O)CC(=[NH2+])C([O-])=O</smiles> <smiles>[O-]C(=O)CC(=[NH2+])C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of iminoaspartic acid  and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of iminoaspartate . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>O=C1C=C[C@H]([C@]1(O)C(=O)CCCCCCCCCCCC)OC(=O)C</smiles> <smiles>O=C1C=C[C@H]([C@]1(O)C(=O)CCCCCCCCCCCC)OC(=O)C</smiles> is 4-O-acetyl hygrophorone C12. It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3</smiles> is a thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 6-chloro-4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain, primarily resulting from inflammatory diseases of the joints, osteoarthritis, surgery, sciatica and other inflammations. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a thienothiazine, a member of pyridines, a monocarboxylic acid amide, an organochlorine compound and a heteroaryl hydroxy compound.


The molecule <smiles>COc1ccn(C)c(=O)c1C#N</smiles> <smiles>COc1ccn(C)c(=O)c1C#N</smiles> is ricinine. It is also related to or classified as nitrile  . It is also related to or classified as pyridine alkaloid , pyridone .


The molecule <smiles>C1C2=C(NC=3C2=CC(=CC3)Cl)[C@@H](C(=O)N)CCC1</smiles> <smiles>C1C2=C(NC=3C2=CC(=CC3)Cl)[C@@H](C(=O)N)CCC1</smiles> is an organic heterotricyclic compound resulting from the formal fusion of the 2-3 bond of 5-chloroindole with the 2-3 bond of cycloheptanecarboxamide (the S enantiomer). It is a potent, cell-permeable, metabolically stable and selective inhibitor of the deacetylase SIRT1. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It is also related to or classified as primary carboxamide  .   It is also related to or classified as organochlorine compound  . It is also related to or classified as organic heterotricyclic compound , aromatic compound .


The molecule <smiles>C(C=1C=CC=CC1)SC[C@@H](C([O-])=O)[NH3+]</smiles> <smiles>C(C=1C=CC=CC1)SC[C@@H](C([O-])=O)[NH3+]</smiles> is an S-conjugate L-cysteine zwitterion substituted by a benzyl group; major species at pH 7.3. It is also related to or classified as S-aryl-L-cysteine zwitterion  .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a glycosyloxyflavone. It derives from an isovitexin and a trans-sinapic acid.


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(F)c1</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(F)c1</smiles> is A fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-fluorobenzoic acid. Its functional parent is benzoyl-CoA . Its functional parent is 3-fluorobenzoic acid . It is a conjugate acid of 3-fluorobenzoyl-CoA(4-) . It is also related to or classified as fluorobenzoyl-CoA .


The molecule <smiles>[C@]12([C@]3([C@]([H])([C@@H](C[C@]2([H])[C@@]4([C@@]([H])([C@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)C([C@H](CC4)O)(C)C)C)O)[C@]([H])(CC3)[C@](CCC=C(C)C)(O)C)C)C</smiles> <smiles>[C@]12([C@]3([C@]([H])([C@@H](C[C@]2([H])[C@@]4([C@@]([H])([C@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)C([C@H](CC4)O)(C)C)C)O)[C@]([H])(CC3)[C@](CCC=C(C)C)(O)C)C)C</smiles> is A tetracyclic triterpenoid that is (20S)-protopanaxadiol which is substituted by beta-D-glucoside at the 6alpha position. It has the role of plant metabolite . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as beta-D-glucoside  .    It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , ginsenoside .


The molecule <smiles>C1(C2=C(C(=CC=C2)Cl)Cl)C(=C(NC(=C1C(OC(C)C)=O)COC(N)=O)C)C(OC)=O</smiles> <smiles>C1(C2=C(C(=CC=C2)Cl)Cl)C(=C(NC(=C1C(OC(C)C)=O)COC(N)=O)C)C(OC)=O</smiles> is Lemildipine. It is also related to or classified as methyl ester  . It is also related to or classified as isopropyl ester  . It is also related to or classified as dihydropyridine  .


The molecule <smiles>C(C=1C=CC=CC1)SC[C@@H](C(NCC([O-])=O)=O)[NH3+]</smiles> <smiles>C(C=1C=CC=CC1)SC[C@@H](C(NCC([O-])=O)=O)[NH3+]</smiles> is an S-conjugate L-cysteinylglycine zwitterion substituted by a benzyl group; major species at pH 7.3. It is also related to or classified as S-substituted L-cysteinylglycine zwitterion  .


The molecule <smiles>OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1</smiles> <smiles>OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1</smiles> is A member of the class of piperidines that is 3-(piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It has the role of antidyskinesia agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as piperidines , tertiary amino compound .


The molecule <smiles>Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H]3COP([O-])(=O)O3)c2cc1C</smiles> <smiles>Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H]3COP([O-])(=O)O3)c2cc1C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and imido groups of riboflavin cyclic-4',5'-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCC(=O)OCC(C)C</smiles> is a butyrate ester resulting from the formal condensation of butanoic acid with isobutanol. It is used as a food flavour ingredient for apple, banana, peach and pinapple flavours in ice cream and confectionery. It has a role as a metabolite and a flavouring agent. It derives from an isobutanol.


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)[C@H](C)CCCC(C)C</smiles> is dammarane. It is also related to or classified as triterpene  . It is also related to or classified as steroid  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>CC[C@H]1[C@@H](C[C@](O[C@@H]1C)(O)[C@H]([C@H](O)[C@@H]([C@H]2OC(=O)/C=C/C=C/[C@@H]([C@H](OC(=O)/C=C/C=C/[C@@H]2C)[C@H]([C@@H](O)[C@@H]([C@@]3(O[C@@H]([C@H]([C@@H](C3)O[C@@H]4O[C@H]([C@H]([C@H](C4)O)O)C)CC)C)O)C)C)C)C)C)O[C@@H]5O[C@H]([C@H]([C@H](C5)O)O)C</smiles> is a macrodiolide that is isolated from several bacteria including Streptomyces violaceoniger and other soil actinomycetes. It has a role as a bacterial metabolite, an antifungal agent and an autophagy inhibitor. It is a lactol, a monosaccharide derivative and a macrodiolide.


The molecule <smiles>O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1</smiles> <smiles>O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1</smiles> is A lactam that is 3,4-dihydroquinolin-2(1H)-one in which the hydrogen at position 6 is substituted by a 4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy group. It has the role of bronchodilator agent . It has the role of vasodilator agent . It has the role of fibrin modulating drug . It has the role of anticoagulant . It has the role of platelet aggregation inhibitor . It has the role of EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor . It has the role of neuroprotective agent . It is also related to or classified as lactam  . It is also related to or classified as tetrazoles .


The molecule <smiles>S1C=2C(=NC(C)(C)C(C2CCC3=C4SC5=C(C(=O)C(C)(C)N[C@]5(C)CC4=NC(C3=O)(C)C)C)=O)C[C@@]6(C1=C(C(=O)C(C)(C)N6)C)C</smiles> <smiles>S1C=2C(=NC(C)(C)C(C2CCC3=C4SC5=C(C(=O)C(C)(C)N[C@]5(C)CC4=NC(C3=O)(C)C)C)=O)C[C@@]6(C1=C(C(=O)C(C)(C)N6)C)C</smiles> is (+)-xylaridine D. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>CCCCS(=O)(=O)O</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is butyl. It is a conjugate acid of a butane-1-sulfonate.


The molecule <smiles>O=C(O)CCCCCCCCC[C@]12O[C@H](CC[C@@H]1O)[C@@H](O2)CCCCCCCC</smiles> <smiles>O=C(O)CCCCCCCCC[C@]12O[C@H](CC[C@@H]1O)[C@@H](O2)CCCCCCCC</smiles> is Paecilonic acid A. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> is the naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold. It has the role of plant hormone . It has the role of plant metabolite . It is a conjugate acid of (+)-abscisate . It is also related to or classified as 2-cis-abscisic acid  .


The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C</smiles> is A tetracyclic triterpenoid that is dammarane which has a double bond between positions 24 and 25, and is substituted by hydroxy groups at the 3beta- and 20- positions. It has the role of metabolite . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is D-galactopyranose . Its functional parent is alpha-L-fucose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C=1(C2=C(C=C(C1F)NC3CCCCC3)N(C=C(C2=O)C(O)=O)CC)N</smiles> <smiles>C=1(C2=C(C=C(C1F)NC3CCCCC3)N(C=C(C2=O)C(O)=O)CC)N</smiles> is A quinolone that is 4-quinolone substituted at positions 1, 3, 5, 6 and 7 by ethyl, carboxy, amino, fluorine, and cyclohexylamino groups, respectively. It can directly bind to and block the transcription activity of the active forkhead box protein O1 (Foxo1), but not the Ser256-phosphorylated form. It induces cell death and growth arrest in Burkitt lymphoma cell lines at low concentrations. It has the role of forkhead box protein O1 inhibitor . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of anti-obesity agent . It has the role of autophagy inhibitor .   It is also related to or classified as organofluorine compound  . It is also related to or classified as quinolone , quinolinemonocarboxylic acid , primary amino compound , secondary amino compound , tertiary amino compound .


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is flavone hydroxylated at positions 3', 4', 5, 5' and 7. It has a role as an antineoplastic agent and a metabolite. It is a conjugate acid of a tricetin(1-).


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a docosapentaenoate and a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.


The molecule <smiles>[O-]C(=O)c1cccc(F)c1</smiles> <smiles>[O-]C(=O)c1cccc(F)c1</smiles> is 3-fluorobenzoate. Its functional parent is benzoate . It is also related to or classified as fluorobenzoate .


The molecule <smiles>C1=CC(N[C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@](CC4)(C(NC(C)(C)C)=O)[H])C)[H])[H])[H])C)[H])=O</smiles> <smiles>C1=CC(N[C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@](CC4)(C(NC(C)(C)C)=O)[H])C)[H])[H])[H])C)[H])=O</smiles> is an aza-steroid that is a synthetic drug for the treatment of benign prostatic hyperplasia. It has the role of androgen antagonist . It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor . It has the role of antihyperplasia drug . It is also related to or classified as aza-steroid  . It is also related to or classified as 3-oxo steroid  . It is also related to or classified as delta-lactam  .


The molecule <smiles>O=C1OCc2ccccc12</smiles> <smiles>O=C1OCc2ccccc12</smiles> is A gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is also related to or classified as gamma-lactone  . It is also related to or classified as 2-benzofurans .


The molecule <smiles>CN[C@@H](C)[C@@H](O)c1ccccc1</smiles> <smiles>CN[C@@H](C)[C@@H](O)c1ccccc1</smiles> is A member of the class of the class of phenylethanolamines that is (1S)-2-(methylamino)-1-phenylethan-1-ol in which the pro-S hydrogen at position 2 is replaced by a methyl group. It has the role of central nervous system drug . It has the role of bronchodilator agent . It has the role of sympathomimetic agent . It has the role of xenobiotic . It has the role of anti-asthmatic drug . It has the role of vasoconstrictor agent . It has the role of plant metabolite . It has the role of nasal decongestant .  It is also related to or classified as secondary alcohol  . It is also related to or classified as phenylethanolamines , secondary amino compound .


The molecule <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O</smiles> <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O</smiles> is the L-(+)-tartaric acid salt of dihydroergotamine, a semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine. Both the tartrate and the mesylate salts are used for the treatment of migraine and orthostatic hypotension. It has the role of non-narcotic analgesic . It has the role of serotonergic agonist . It has the role of vasoconstrictor agent . It is also related to or classified as tartrate salt .


The molecule <smiles>C(CCC(=O)[O-])CC(CCS)S</smiles> is the conjugate base of dihydrolipoic acid. It has a role as a human metabolite. It is a carboxylic acid anion and a thio fatty acid anion. It derives from an octanoate. It is a conjugate base of a dihydrolipoic acid.


The molecule <smiles>[NH3+][C@@H](COS([O-])(=O)=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](COS([O-])(=O)=O)C([O-])=O</smiles> is conjugate base of L-serine O-sulfate having the carboxylic acid and sulfate functions in anionic form and a protonated nitrogen. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CCO</smiles> <smiles>CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CCO</smiles> is A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has the role of human metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as retinoid  .


The molecule <smiles>[C@@]12(CC[C@@]([C@]2(CC[C@]3([H])[C@]4(CC[C@H](O)C([C@]4([H])CC[C@@]13C)(C)C)C)[H])([C@@](O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)(CCC=C(C)C)C)[H])C</smiles> <smiles>[C@@]12(CC[C@@]([C@]2(CC[C@]3([H])[C@]4(CC[C@H](O)C([C@]4([H])CC[C@@]13C)(C)C)C)[H])([C@@](O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)(CCC=C(C)C)C)[H])C</smiles> is A tetracyclic triterpenoid that is dammarenediol-II where the hydrogen of the hydroxy group at position 20 is replaced by a beta-D-glucoside. Its functional parent is dammarenediol-II . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as tetracyclic triterpenoid , monosaccharide derivative .


The molecule <smiles>C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C\C=O</smiles> <smiles>C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C\C=O</smiles> is abscisic aldehyde.  It is also related to or classified as enal  . It is also related to or classified as apo carotenoid sesquiterpenoid .


The molecule <smiles>CCC\C=C1/OC(=O)c2c(O)cccc12</smiles> <smiles>CCC\C=C1/OC(=O)c2c(O)cccc12</smiles> is A 2-benzofuran consisting of phthalide having a butylidene group at the 3-position. Its functional parent is 2-benzofuran-1(3H)-one . It is also related to or classified as 2-benzofurans .


The molecule <smiles>CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O</smiles> <smiles>CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O</smiles> is A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has the role of human metabolite . It is a conjugate acid of retinoate . It is also related to or classified as retinoid  . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


The molecule <smiles>NCSCCC(S)CCCCC(N)=O</smiles> <smiles>NCSCCC(S)CCCCC(N)=O</smiles> is S(8)-aminomethyldihydrolipoamide. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as S-substituted dihydrolipoamide .


The molecule <smiles>[O-]c1c([O-])c(=O)c1=O</smiles> <smiles>[O-]c1c([O-])c(=O)c1=O</smiles> is A carbon oxoanion which is the dianion obtained by the deprotonation of the hydroxy group of hydrogensquarate. It is also related to or classified as carbon oxoanion , squarates .


The molecule <smiles>O=C1NC(=C2N=C3OC=CC=C[C@@]43[C@@]5(N2[C@H]1CC6=CC=CC=C6)OC(C)(C)[C@H](O5)CO4)[C@@H](CC)C</smiles> <smiles>O=C1NC(=C2N=C3OC=CC=C[C@@]43[C@@]5(N2[C@H]1CC6=CC=CC=C6)OC(C)(C)[C@H](O5)CO4)[C@@H](CC)C</smiles> is Varioxepine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O[C@H]1C[C@H]([C@]2([C@@](C1)(CC[C@]3([C@]4(CC[C@@H]([C@]4(C[C@H]([C@]23[H])O)C)C=5[CH-]OC(C5)=O)O)[H])O)CO)O</smiles> <smiles>O[C@H]1C[C@H]([C@]2([C@@](C1)(CC[C@]3([C@]4(CC[C@@H]([C@]4(C[C@H]([C@]23[H])O)C)C=5[CH-]OC(C5)=O)O)[H])O)CO)O</smiles> is an organic anion that is the conjugate base of ouabagenin resulting from the deprotonation of the furanone moiety; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>O.O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>O.O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A hydrate that is the dihydrate form of 1-O-alpha-D-glucopyranosyl-D-mannitol. It is also related to or classified as hydrate .


The molecule <smiles>CCCCCCCCC[C@H](CC(=O)O)O</smiles> is the (R)-enantiomer of 3-hydroxylauric acid. An intermediate in fatty acid biosynthesis. It has a role as a human metabolite. It is a (3R)-3-hydroxy fatty acid and a 3-hydroxylauric acid. It is an enantiomer of a (S)-3-hydroxylauric acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(O)CC([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(O)CC([O-])=O</smiles> is A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxyoctadecanoic acid (3-hydroxystearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is octadecanoate . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as 3-hydroxy fatty acid anion  .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OS(=O)([O-])=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(CCCCCCCCCCCCCCCCC)=O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OS(=O)([O-])=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(CCCCCCCCCCCCCCCCC)=O</smiles> is 2-O-sulfo-2'-O-stearoyl-alpha,alpha-trehalose(1-). Its functional parent is alpha,alpha-trehalose . It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as trehalose sulfate , polyacyl alpha,alpha-trehalose derivative .


The molecule <smiles>O=C(C=C(O)[C@H](CC1=C(OC)C(=C(O)C=C1CO)C)C)C</smiles> <smiles>O=C(C=C(O)[C@H](CC1=C(OC)C(=C(O)C=C1CO)C)C)C</smiles> is Tagetenolone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)CO</smiles> is A glycosyl alditol consisting of alpha-D-glucopyranose and D-glucitol residues joined in sequence by a (1->6)-glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is D-glucitol . It is also related to or classified as glycosyl alditol , O-acyl carbohydrate .


The molecule <smiles>O1[C@H]([C@@H]([C@H]([C@H]([C@@H]1O[C@H]2C[C@H]([C@]3([C@@](C2)(CC[C@]4([C@]5(CC[C@@H]([C@]5(C[C@H]([C@]34[H])O)C)C=6[CH-]OC(C6)=O)O)[H])O)CO)O)O)O)O)C</smiles> <smiles>O1[C@H]([C@@H]([C@H]([C@H]([C@@H]1O[C@H]2C[C@H]([C@]3([C@@](C2)(CC[C@]4([C@]5(CC[C@@H]([C@]5(C[C@H]([C@]34[H])O)C)C=6[CH-]OC(C6)=O)O)[H])O)CO)O)O)O)O)C</smiles> is an organic anion that is the conjugate base of ouabain resulting from the deprotonation of the furanone moiety; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>[H][C@@]12CCCC(C)(C)C1=C[C@]1([H])[C@H](C)[C@@]2(C)CCC1(C)C=C</smiles> <smiles>[H][C@@]12CCCC(C)(C)C1=C[C@]1([H])[C@H](C)[C@@]2(C)CCC1(C)C=C</smiles> is A halimane-diterpenoid structure originally proposed as the structure for edaxadiene (CHEBI:59685). It is also related to or classified as halimane diterpenoid .


The molecule <smiles>CCCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a trans-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (3E)-nonenoyl-CoA major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (3E)-nonenoyl-CoA.


The molecule <smiles>S=C1SC(C)C(N1)C(=O)O[C@H]2[C@H](O[C@H]3O[C@H]([C@](O)([C@@H](OC(=O)C(C)C)C)[C@H](C3)OC)C)[C@@H](O)[C@H]([C@@]4(O)C(O)=C(C(=N)C(C4)=O)C(=O)O)O[C@@H]2COC(=O)C</smiles> <smiles>S=C1SC(C)C(N1)C(=O)O[C@H]2[C@H](O[C@H]3O[C@H]([C@](O)([C@@H](OC(=O)C(C)C)C)[C@H](C3)OC)C)[C@@H](O)[C@H]([C@@]4(O)C(O)=C(C(=N)C(C4)=O)C(=O)O)O[C@@H]2COC(=O)C</smiles> is U-77,803. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OC(=O)c1cc(C(O)=O)c2c(n1)c(O)c(O)c1cc([nH]c21)C(O)=O</smiles> <smiles>OC(=O)c1cc(C(O)=O)c2c(n1)c(O)c(O)c1cc([nH]c21)C(O)=O</smiles> is A pyrroloquinoline having hydroxy groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It is a conjugate acid of pyrroloquinoline quinol(3-) . It is a conjugate acid of pyrroloquinoline quinol(4-) . It is also related to or classified as pyrroloquinoline cofactor , tricarboxylic acid .


The molecule <smiles>[Si](O)(O[Si](O[Si](O[Si](O)(C)C)(C)C)(C)C)(C)C</smiles> <smiles>[Si](O)(O[Si](O[Si](O[Si](O)(C)C)(C)C)(C)C)(C)C</smiles> is an organosilanol that is the 1,7-dihydroxy derivative of octamethyltetrasiloxane. It is also related to or classified as organosiloxane , organosilanol .


The molecule <smiles>Cl.O[C@@](CCN1CCCCC1)(C1CCCC1)c1ccccc1</smiles> <smiles>Cl.O[C@@](CCN1CCCCC1)(C1CCCC1)c1ccccc1</smiles> is the hydrochloride salt of (S)-cycrimine. It is also related to or classified as cycrimine hydrochloride  . It is also related to or classified as hydrochloride .


The molecule <smiles>Cl[C@H]1C(OC=2C(=O)C=3C=C(OC)C=C(C3C(C2C1)=O)O)(C)C</smiles> <smiles>Cl[C@H]1C(OC=2C(=O)C=3C=C(OC)C=C(C3C(C2C1)=O)O)(C)C</smiles> is (R)-3-chloro-6-hydroxy-8-methoxy-alpha-lapachone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2</smiles> is A hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It has been isolated from the plant species of the genus Digitalis. It has the role of hapten . It has the role of plant metabolite . It is a conjugate acid of digoxigenin(1-) . It is also related to or classified as 3beta-sterol  .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 12beta-hydroxy steroid , 14beta-hydroxy steroid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO\C=C/CCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO\C=C/CCCCCC\C=C/CCCCCCCC</smiles> is A 1-O-(alk-1-enyl)-2-O-acylglycerol having a cis,cis-(1,9-octadecadienyl) group at the 1-position and a stearoyl group at the 2-position. Its functional parent is glycerol . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acylglycerol  .


The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O</smiles> is a D-galactopyranuronic acid with a beta-configuration at the anomeric center. It is a conjugate acid of a beta-D-galacturonate.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H](CO)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H](CO)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is conjugate base of 2-(alpha-D-mannosyl)-D-glyceric acid. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>Nc1cccc(F)c1</smiles> <smiles>Nc1cccc(F)c1</smiles> is A derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate.  It is also related to or classified as primary arylamine  . It is also related to or classified as fluoroaniline .


The molecule <smiles>C\C1=C/C[C@@H]([C@@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O</smiles> <smiles>C\C1=C/C[C@@H]([C@@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O</smiles> is 8alpha-hydroxygermacra-1(10),4,11(13)-trien-12-oate. Its functional parent is germacra-1(10),4,11(13)-trien-12-oate . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>[C@@H]([C@@H](C)[NH2+]C)(O)C1=CC=CC=C1</smiles> <smiles>[C@@H]([C@@H](C)[NH2+]C)(O)C1=CC=CC=C1</smiles> is an organic cation obtained by protonation of the secondary amino function of (1R,2R)-pseudoephedrine; major species at pH 7.3. It is also related to or classified as ammonium ion derivative .


The molecule <smiles>Nc1c([S@@+]([O-])C(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N</smiles> <smiles>Nc1c([S@@+]([O-])C(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N</smiles> is A 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has R configuration at the sulfoxide. It is also related to or classified as 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile  .


The molecule <smiles>C1C[C@@H](C[C@@]2([C@]1([C@@]3([C@@](CC2)([C@@]4([C@]([C@@H](C3)O)([C@](CC4)(C=5[CH-]OC(C5)=O)[H])C)O)[H])[H])C)[H])O</smiles> <smiles>C1C[C@@H](C[C@@]2([C@]1([C@@]3([C@@](CC2)([C@@]4([C@]([C@@H](C3)O)([C@](CC4)(C=5[CH-]OC(C5)=O)[H])C)O)[H])[H])C)[H])O</smiles> is an organic anion that is the conjugate base of digoxigenin resulting from the deprotonation of the furanone moiety; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>CCCCCCCCCC(C)CCC</smiles> <smiles>CCCCCCCCCC(C)CCC</smiles> is A branched alkane consisting of tridecane bearing a single methyl substituent at position 4. It has the role of plant metabolite . It is also related to or classified as alkane  .


The molecule <smiles>O=C1C(C2=C(O)C=C(O)C=3C2=CC=4O[C@@H](C)CC(C4C3O)=O)=C5C(=C(O)C6=C(O)C=C(OC6=C5)C)C(=C1)O</smiles> <smiles>O=C1C(C2=C(O)C=C(O)C=3C2=CC=4O[C@@H](C)CC(C4C3O)=O)=C5C(=C(O)C6=C(O)C=C(OC6=C5)C)C(=C1)O</smiles> is Dihydroisoustilaginoidin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OCC(O)COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OCC(O)COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A D-galactosylglycerol in which consisting of D-galactopyranose joined to one of the primary hydroxy groups of glycerol by a glycosidic bond. It is also related to or classified as D-galactosylglycerol .


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C\\CCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at the 10(R)-position. It derives from a gamma-linolenic acid. It is a conjugate acid of a 10(R)-HPO(6,8,12)TrE(1-).


The molecule <smiles>[H][C@]12C\C(C)=C\CC\C(C)=C\C[C@]1([H])C(=C)C(=O)O2</smiles> <smiles>[H][C@]12C\C(C)=C\CC\C(C)=C\C[C@]1([H])C(=C)C(=O)O2</smiles> is A germacranolide that is (3aR,5E,9E,11aS)-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan substituted by an oxo group, methylidene group, methyl group and methyl group at positions 2,3,6 and 10, respectively. It has the role of plant metabolite . Its functional parent is 8alpha-hydroxygermacra-1(10),4,11(13)-trien-12-oate . It is also related to or classified as germacranolide .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . Its functional parent is digitoxigenin . It is a conjugate acid of digitoxin(1-) . It is also related to or classified as cardenolide glycoside .


The molecule <smiles>Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12</smiles> <smiles>Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12</smiles> is the hydrochloride salt of cyproheptadine. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate. It is also related to or classified as hydrochloride .


The molecule <smiles>N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A 2-amino-2-deoxy-D-glucopyranose with an alpha-configuration at the anomeric position. Its functional parent is alpha-D-glucose . It is also related to or classified as 2-amino-2-deoxy-D-glucopyranose  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from a gamma-linolenic acid and an oleic acid.


The molecule <smiles>O=C1OC=2C3=C(O)C=C(O)C=C3C=C(C2C(=C1)O)C</smiles> <smiles>O=C1OC=2C3=C(O)C=C(O)C=C3C=C(C2C(=C1)O)C</smiles> is Pannorin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)CCCCC(C)CCCC(C)C</smiles> <smiles>CC(C)CCCCC(C)CCCC(C)C</smiles> is A branched alkane consisting of dodecane bearing three methyl substituents at positions 2, 6 and 11. It is also related to or classified as alkane  .


The molecule <smiles>C[C@@H](CCl)Cl</smiles> <smiles>C[C@@H](CCl)Cl</smiles> is A 1,2-dichloropropane that has S configuration. It is also related to or classified as 1,2-dichloropropane  .


The molecule <smiles>[H][C@@](CCC(O)=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(O)=O)C(O)=O</smiles> <smiles>[H][C@@](CCC(O)=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(O)=O)C(O)=O</smiles> is the 1,5-dihydro derivative of coenzyme F420. Its functional parent is coenzyme gamma-F420-2 . It is a conjugate acid of 1,5-dihydrocoenzyme F420(4-) . It is also related to or classified as ribitol phosphate , pyrimidoquinolines .


The molecule <smiles>C1C[C@@H](C[C@@]2([C@]1([C@@]3([C@@](CC2)([C@@]4([C@](CC3)([C@](CC4)(C=5[CH-]OC(C5)=O)[H])C)O)[H])[H])C)[H])O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@@H]7O[C@@H]([C@H]([C@H](C7)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O)O)C)O</smiles> <smiles>C1C[C@@H](C[C@@]2([C@]1([C@@]3([C@@](CC2)([C@@]4([C@](CC3)([C@](CC4)(C=5[CH-]OC(C5)=O)[H])C)O)[H])[H])C)[H])O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@@H]7O[C@@H]([C@H]([C@H](C7)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O)O)C)O</smiles> is an organic anion that is the conjugate base of digitoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>[H+].C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC4=CN=CC=C4</smiles> is a singly-charged organic cation obtained by protonation of gevotroline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a gevotroline.


The molecule <smiles>C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O</smiles> is a member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione which is substituted at position 3 by a 2-[4-(p-fluorobenzoyl)piperidin-1-yl]ethyl group. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, an antihypertensive agent, a cardiovascular drug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of quinazolines, a member of piperidines, an organofluorine compound and an aromatic ketone.


The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@H]1[C@H](OO[C@H]3C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N3[C@H]1[C@H](OO[C@H]3C)C)CCC2</smiles> is Matsudipeptide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is homoisocitrate(2-). It is a conjugate acid of homoisocitrate(3-) . It is also related to or classified as tricarboxylic acid dianion .


The molecule <smiles>[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C2=C\C</smiles> <smiles>[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C2=C\C</smiles> is raucaffricine. Its functional parent is vomilenine . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C[C@H](CCl)Cl</smiles> <smiles>C[C@H](CCl)Cl</smiles> is A 1,2-dichloropropane that has R configuration. It is also related to or classified as 1,2-dichloropropane  .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A  cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. It has the role of anti-arrhythmia drug . It has the role of cardiotonic drug . It has the role of epitope . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . It is a conjugate acid of digoxin(1-) . It is also related to or classified as cardenolide glycoside , steroid saponin .


The molecule <smiles>Nc1c([S@+]([O-])C(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N</smiles> <smiles>Nc1c([S@+]([O-])C(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N</smiles> is A 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has S configuration at the sulfoxide. It is also related to or classified as 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile  .


The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O</smiles> is an amino octasaccharide comprising four D-GlcNS(6S) residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.


The molecule <smiles>O=C1N[C@@H](C(=O)N2[C@@]1(O)CCC2)C(C)C</smiles> <smiles>O=C1N[C@@H](C(=O)N2[C@@]1(O)CCC2)C(C)C</smiles> is Bacillusamide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A trisaccharide composed of alpha-D-galactopyranose, alpha-D-glucopyranose and beta-D-fructofuranose joined in sequence by 1->6 and 1<->2 glycosidic linkages, respectively. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It is also related to or classified as trisaccharide , raffinose family oligosaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the 1-acyl group is heptadecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 53:2.


The molecule <smiles>CC(CCl)Cl</smiles> <smiles>CC(CCl)Cl</smiles> is A chloroalkane that is propane in which a hydrogen from each of two adjacent carbons has been replaced by chlorines.  It is also related to or classified as chloroalkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>O([C@@H]1C[C@@]2([C@](CC1)([C@@]3([C@@](CC2)([C@@]4([C@]([C@@H](C3)O)([C@H](CC4)C5=CC(O[CH-]5)=O)C)O)[H])[H])C)[H])[C@@H]6O[C@@H]([C@H]([C@H](C6)O)O[C@@H]7O[C@@H]([C@H]([C@H](C7)O)O[C@@H]8O[C@@H]([C@H]([C@H](C8)O)O)C)C)C</smiles> <smiles>O([C@@H]1C[C@@]2([C@](CC1)([C@@]3([C@@](CC2)([C@@]4([C@]([C@@H](C3)O)([C@H](CC4)C5=CC(O[CH-]5)=O)C)O)[H])[H])C)[H])[C@@H]6O[C@@H]([C@H]([C@H](C6)O)O[C@@H]7O[C@@H]([C@H]([C@H](C7)O)O[C@@H]8O[C@@H]([C@H]([C@H](C8)O)O)C)C)C</smiles> is an organic anion that is the conjugate base of digoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>O([C@H]1[C@@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylarabinose consisting of beta-D-galactopyranose and L-arabinofuranose joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is L-arabinofuranose . It is also related to or classified as glycosylarabinose .


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)O)OO</smiles> is an N-acyl-amino acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a lipid hydroperoxide and a N-acyl-gamma-aminobutyric acid. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate.


The molecule <smiles>C=1C=C(C=CC1)[C@@H]([C@@H]([NH2+]C)C)O</smiles> <smiles>C=1C=C(C=CC1)[C@@H]([C@@H]([NH2+]C)C)O</smiles> is an organic cation obtained by protonation of the secondary amino function of pseudoephedrine. It is a conjugate acid of pseudoephedrine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H]([C@H](O)C1)C(=C)C([O-])=O</smiles> <smiles>C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H]([C@H](O)C1)C(=C)C([O-])=O</smiles> is 6alpha,8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate. Its functional parent is germacra-1(10),4,11(13)-trien-12-oate . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C=1(C[C@@H]([NH2+]C)C)C=CC=CC1</smiles> <smiles>C=1(C[C@@H]([NH2+]C)C)C=CC=CC1</smiles> is an organic cation obtained by protonation of the secondary amino function of methamphetamine. It is a conjugate acid of methamphetamine . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>S=C=N/C(/C(=O)O[C@H]1[C@@H](O[C@@H]2O[C@H]([C@](O)([C@H](OC(=O)[C@H](CC)C)C)[C@H](C2)OC)C)[C@@H](O)[C@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C/C</smiles> <smiles>S=C=N/C(/C(=O)O[C@H]1[C@@H](O[C@@H]2O[C@H]([C@](O)([C@H](OC(=O)[C@H](CC)C)C)[C@H](C2)OC)C)[C@@H](O)[C@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C/C</smiles> is Paulomycin A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(NCCOP(O)(=O)O)=O</smiles> <smiles>C(CCCCCCC/C=C\CCCCCCCC)(NCCOP(O)(=O)O)=O</smiles> is A N-acylethanolamine phosphate in which the acyl group is specifed as (9Z)-octadec-9-enoyl. It is a lysophosphatidic acid-1 (LPA1) receptor agonist. Its functional parent is oleic acid . It is also related to or classified as N-acylethanolamine phosphate  .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-mannopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-mannose . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylmannose derivative .


The molecule <smiles>[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O</smiles> <smiles>[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O</smiles> is magnesium green(5-). It has the role of fluorochrome . Its functional parent is fluorescein (lactone form) . It is also related to or classified as tricarboxylic acid anion .


The molecule <smiles>CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA.


The molecule <smiles>C1[C@]2([C@](CC(=CCCC(=C1)C)C)([H])OC(C2=C)=O)[H]</smiles> <smiles>C1[C@]2([C@](CC(=CCCC(=C1)C)C)([H])OC(C2=C)=O)[H]</smiles> is A germacranolide isolated from Inula racemosa, Rudbeckia laciniata and Stevia polyphylla. It has the role of plant metabolite . Its functional parent is 8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate . It is also related to or classified as germacranolide .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1N)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1N)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylglucose derivative consisting of beta-D-galactopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is 2-amino-2-deoxy-D-glucopyranose . It is also related to or classified as primary amino compound , glycosylglucose derivative .


The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/CO)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a primary alcohol.


The molecule <smiles>CC(=O)NCCCC[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O</smiles> <smiles>CC(=O)NCCCC[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O</smiles> is A N(6)-acyl-L-lysine arising from reductive N-alkylation of N(6)-acetyl-L-lysine by pyridoxal-5-phosphate. It has the role of epitope . It has the role of antigen . Its functional parent is pyridoxal . It is a conjugate acid of N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate(2-) . It is also related to or classified as N(6)-acyl-L-lysine  . It is also related to or classified as organic phosphate .


The molecule <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)([C@H](O)C(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2</smiles> <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)([C@H](O)C(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2</smiles> is Warkmycin CS1.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>CC1=C2C(=C3C=CC(=CC3=N2)OC)C=CN1C</smiles> is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a methoxy group at position 7 and methyl groups at positions 1 and 2. It is a semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is a member of beta-carbolines, an aromatic ether and a semisynthetic derivative. It derives from a harmine.


The molecule <smiles>O=C1O[C@H](CC=2C1=C(O)C3=C(O)C=C(OC)C=C3C2)C</smiles> <smiles>O=C1O[C@H](CC=2C1=C(O)C3=C(O)C=C(OC)C=C3C2)C</smiles> is (-)-semivioxanthin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1N[C@H](C(=O)N2[C@]1(OO)CCC2)[C@H](CC)C</smiles> <smiles>O=C1N[C@H](C(=O)N2[C@]1(OO)CCC2)[C@H](CC)C</smiles> is Matsudipeptide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)COS(O)(=O)=O</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)COS(O)(=O)=O</smiles> is A disaccharide derivative that is lactose in which the hydroxy group at position 6 of the galactopyranose ring has been converted into the corresponding hydrogen sulfate derivative. Its functional parent is lactose . It is also related to or classified as oligosaccharide sulfate , disaccharide derivative .


The molecule <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)C([O-])=O</smiles> <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)C([O-])=O</smiles> is A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of germacra-1(10),4,11(13)-trien-12-oic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>Cl.O[C@](CCN1CCCCC1)(C1CCCC1)c1ccccc1</smiles> <smiles>Cl.O[C@](CCN1CCCCC1)(C1CCCC1)c1ccccc1</smiles> is the hydrochloride salt of (R)-cycrimine. It is also related to or classified as cycrimine hydrochloride  . It is also related to or classified as hydrochloride .


The molecule <smiles>C=1C=C(C=C2C(=C(NC12)O)CCNC(=O)C)OC</smiles> <smiles>C=1C=C(C=C2C(=C(NC12)O)CCNC(=O)C)OC</smiles> is A member of the class of hydroxyindoles that is melatonin in which the hydrogen at position 2 of the indole ring has been replaced by a hydroxy group. A predominant hydroxylated melatonin metabolite in plants. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is melatonin . It is also related to or classified as acetamides , tryptamines , hydroxyindoles .


The molecule <smiles>CN[C@@H](C)Cc1ccccc1</smiles> <smiles>CN[C@@H](C)Cc1ccccc1</smiles> is A member of the class of amphetamines in which the amino group of (S)-amphetamine carries a methyl substituent. It has the role of central nervous system stimulant . It has the role of psychotropic drug . It has the role of xenobiotic . It has the role of neurotoxin . It has the role of environmental contaminant . Its functional parent is (S)-amphetamine . It is also related to or classified as secondary amine  . It is also related to or classified as amphetamines .


The molecule <smiles>CC(CCCCCC/C=C\\CCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)O</smiles> is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466.


The molecule <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCC(O)C(O)C(O)CNC(=O)C)C)C(CCCC)C)CC(=O)O</smiles> <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCC(O)C(O)C(O)CNC(=O)C)C)C(CCCC)C)CC(=O)O</smiles> is 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-11,16,17,18-tetrahydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C</smiles> is the pyranose form of D-quinovose (6-deoxy-D-glucose) with beta-configuration at the anomeric position. It is also related to or classified as D-quinovose  .


The molecule <smiles>[O-][N+](=O)c1cccc2c(cccc12)[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)c1cccc2c(cccc12)[N+]([O-])=O</smiles> is A  dinitronaphthalene carrying nitro groups at positions 1 and 5. It has the role of genotoxin . It is also related to or classified as dinitronaphthalene .


The molecule <smiles>C\C1=C/C[C@@H]([C@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O</smiles> <smiles>C\C1=C/C[C@@H]([C@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O</smiles> is 8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate. Its functional parent is germacra-1(10),4,11(13)-trien-12-oate . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C(#N)O</smiles> is a one-carbon compound and a pseudohalogen oxoacid. It is a conjugate acid of a cyanate. It is a tautomer of an isocyanic acid.


The molecule <smiles>O=C1OC23C(=O)NC(C2C(C)C4(C(C3C=CCC(C(C(C=C1)C)O)C)O4)C)CC5=CC=CC=C5</smiles> <smiles>O=C1OC23C(=O)NC(C2C(C)C4(C(C3C=CCC(C(C(C=C1)C)O)C)O4)C)CC5=CC=CC=C5</smiles> is (4E,10E)-18-benzyl-7-hydroxy-6,8,15,16-tetramethyl-2,14-dioxa-19-azatetracyclo[10.8.0.01,17.013,15]icosa-4,10-diene-3,20-dione. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>[N+]12([C@]3(C[C@H](OC(C(C4=CC=CC=C4)(C5=CC=CC=C5)O)=O)C[C@@]1(CC3)[H])[H])CCCC2</smiles> <smiles>[N+]12([C@]3(C[C@H](OC(C(C4=CC=CC=C4)(C5=CC=CC=C5)O)=O)C[C@@]1(CC3)[H])[H])CCCC2</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (1S,3R,5R)-3-hydroxy-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium. Its chloride salt is used to treat overactive bladder. It has the role of muscarinic antagonist . It has the role of antispasmodic drug . It is also related to or classified as tertiary alcohol  . It is also related to or classified as carboxylic ester  . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as azabicycloalkane .


The molecule <smiles>S1C=2C(=NC(C)(C)C(C2C)=O)C[C@@]3(C1=C(C(=O)C(C)(C)N3)C)C</smiles> <smiles>S1C=2C(=NC(C)(C)C(C2C)=O)C[C@@]3(C1=C(C(=O)C(C)(C)N3)C)C</smiles> is (+)-xylaridine C. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino hexasaccharide compound consisting of the linear trisaccharide beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine in which the mannosyl residue has a beta-D-xylosyl residue attached at position 2 as well as two alpha-D-mannosyl residues at positions 3 and 6.  It is also related to or classified as alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as amino sugar , high-mannose oligosaccharide , amino hexasaccharide , glucosamine oligosaccharide .


The molecule <smiles>CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)O</smiles> is a member of the class of ureas that is 1-methylurea substituted by a hydroxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It is a dichlorobenzene and a member of phenylureas.


The molecule <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5(C4[C@@](C3=C1)(C=CC5)C)C)=O</smiles> <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5(C4[C@@](C3=C1)(C=CC5)C)C)=O</smiles> is (1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCNCCCCCCCC</smiles> <smiles>CCCCCCCCNCCCCCCCC</smiles> is A secondary amine in which the two alkyl substituents are specified as octyl. It is also related to or classified as secondary amine  .


The molecule <smiles>C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O</smiles> is an alpha,beta-unsaturated ester resulting from the formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with the carboxy group of (2E)-4-[(2S)-tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoic acid in which the tetrahydropyranyl ring is substituted at positions 3 and 4 by hydroxy groups and at position 5 by a {(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl group. Originally isolated from the Gram-negative bacterium Pseudomonas fluorescens, it is used as a topical antibiotic for the treatment of Gram-positive bacterial infections. It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . It has the role of bacterial metabolite . It is a conjugate acid of mupirocin(1-) .   It is also related to or classified as epoxide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as monocarboxylic acid , triol , oxanes , alpha,beta-unsaturated carboxylic ester .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is beta-L-fucose . It is also related to or classified as glycosylglucose .


The molecule <smiles>[O-][N+](=O)c1ccc2ccccc2c1</smiles> <smiles>[O-][N+](=O)c1ccc2ccccc2c1</smiles> is A mononitronaphthalene carrying a nitro group at position 2. It is also related to or classified as mononitronaphthalene .


The molecule <smiles>O=C1C=2OC([C@H]3CC[C@](C=C3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)(O)C)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3CC[C@](C=C3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)(O)C)(C)C</smiles> is Naphterpin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-12-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-12-hydroxydodec-2-enoic acid. It is a conjugate acid of an oscr#19(1-).


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC([O-])=O)[C@@H](O)CC1=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC([O-])=O)[C@@H](O)CC1=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an L-glucofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as L-glucofuranose  .


The molecule <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C\C(=C\C(OCCCCCCCCC([O-])=O)=O)\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O</smiles> <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C\C(=C\C(OCCCCCCCCC([O-])=O)=O)\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O</smiles> is A monocarboxylic acid anion that is the conjugate base of mupirocin obtained by the deprotonation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4[C@@]3(CCCC4)C</smiles> is a steroid comprising androstane having a C=C double bond at the 16(17)-position. It derives from a hydride of an androstane.


The molecule <smiles>CCOP([O-])([O-])=O</smiles> <smiles>CCOP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of ethyl phosphate arising from deprotonation of both OH groups of the phosphate. It has the role of metabolite . It has the role of epitope . It has the role of phosphoantigen . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C(CN)C(C[C@@H](C(=O)O)N)Cl</smiles> is an L-lysine derivative that is L-lysine substituted by a chloro group at position 4. It is a non-proteinogenic alpha-amino acid, an organochlorine compound and a L-lysine derivative. It is a tautomer of a 4-chloro-L-lysine zwitterion.


The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](OC1O)COS(O)(=O)=O</smiles> <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](OC1O)COS(O)(=O)=O</smiles> is (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid. It is also related to or classified as carbohydrate sulfate , disaccharide derivative .


The molecule <smiles>C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> <smiles>C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is A glycosylglucose in which an alpha-D-glucopyranose residue is linked to a D-glucopyranose residue by a (1->2) glycosidic bond. It is also related to or classified as glycosylglucose .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@@H](O)C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@@H](O)C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1</smiles> is A hexahydroxy steroidal lactone obtained by hydrolysis of ouabain. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . It is a conjugate acid of ouabagenin(1-) .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 11alpha-hydroxy steroid , 19-hydroxy steroid , 14beta-hydroxy steroid , 5beta-hydroxy steroid , 1-hydroxy steroid .


The molecule <smiles>C1=CC=C(C(=C1)/C=C/C(=O)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of trans-2-carboxybenzylidenepyruvic acid. It derives from a pyruvate.


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-mannose . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>[O-][N+](=O)c1cccc2cccc([N+]([O-])=O)c12</smiles> <smiles>[O-][N+](=O)c1cccc2cccc([N+]([O-])=O)c12</smiles> is A dinitronaphthalene carrying nitro groups at positions 1 and 8. It is also related to or classified as dinitronaphthalene .


The molecule <smiles>O[C@H]1C[C@H]([C@]2([C@@](C1)(CC[C@]3([C@]4(CC[C@@H]([C@]4(C[C@H]([C@]23[H])O)C)C5COC(C5)=O)O)[H])O)CO)O</smiles> <smiles>O[C@H]1C[C@H]([C@]2([C@@](C1)(CC[C@]3([C@]4(CC[C@@H]([C@]4(C[C@H]([C@]23[H])O)C)C5COC(C5)=O)O)[H])O)CO)O</smiles> is A hexahydroxy steroidal lactone that is the 20,22-dihydro derivative of ouabagenin. Its functional parent is ouabagenin .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 11alpha-hydroxy steroid , 19-hydroxy steroid , 14beta-hydroxy steroid , 5beta-hydroxy steroid , 1-hydroxy steroid .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC([O-])=O)C([O-])=O</smiles> is conjugate base of S-sulfanylglutathione having both carboxy groups in anionic form and a protonated primary amino group. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose consisting of beta-D-mannopyranose and D-mannopyranose residues joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as glycoside  .


The molecule <smiles>COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=C(C=N3)F)CC4=CC=CC=C4F)N</smiles> is a pyrazolopyridine that is 5-fluoro-1H-pyrazolo[3,4-b]pyridine in which the amino hydrogen at position 1 has been substituted by a 2-fluorobenzyl group and the hydrogen at position 3 has been substituted by a 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl group. It is a soluble guanylate cyclase stimulator, used for treatment of chronic heart failure. It has a role as a soluble guanylate cyclase activator, a vasodilator agent and an antihypertensive agent. It is an aminopyrimidine, a pyrazolopyridine, a carbamate ester and an organofluorine compound.


The molecule <smiles>CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O</smiles> <smiles>CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O</smiles> is A thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine.  Used for the treatment of pain and inflammation in osteoarthritis and rheumatoid arthritis. It is also indicated for short term treatment of acute musculoskeletal disorders including strains, sprains and other soft-tissue injuries. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as pyridines , thienothiazine , heteroaryl hydroxy compound .


The molecule <smiles>COc1c(O)cc2O[C@@H]([C@@H](O)C(=O)c2c1O)c1ccc(O)c(O)c1</smiles> <smiles>COc1c(O)cc2O[C@@H]([C@@H](O)C(=O)c2c1O)c1ccc(O)c(O)c1</smiles> is A pentahydroxyflavanone that is (+)-taxifolin substituted by a methoxy group at position 6. It has the role of plant metabolite . Its functional parent is (+)-taxifolin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as pentahydroxyflavanone  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as monomethoxyflavanone , 3'-hydroxyflavanones .


The molecule <smiles>C=12C=C(C=C(C1C(C(=C(O2)C=3C=C(C(=C(C3)O)O)O)O)=O)O)OC</smiles> <smiles>C=12C=C(C=C(C1C(C(=C(O2)C=3C=C(C(=C(C3)O)O)O)O)=O)O)OC</smiles> is A monomethoxyflavone that is myricetin in which the hydroxy group at position 7 is substituted by a methoxy group. It has the role of plant metabolite . Its functional parent is myricetin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as pentahydroxyflavone .


The molecule <smiles>C(=O)(C1=C(C=CC(=C1)Cl)Cl)O</smiles> <smiles>C(=O)(C1=C(C=CC(=C1)Cl)Cl)O</smiles> is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 5 are substituted by chloro groups.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as chlorobenzoic acid .


The molecule <smiles>CC(=O)NCCCC[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O</smiles> <smiles>CC(=O)NCCCC[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has the role of epitope . It has the role of antigen . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A D-altrofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as D-altrofuranose  .


The molecule <smiles>C1C[C@H](C=C[C@H]1CC(=O)C(=O)[O-])O</smiles> is a tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid.


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


The molecule <smiles>[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CCC([H])=CCCCCC</smiles> <smiles>[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CCC([H])=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 5, 8, 11 and 14. It is also related to or classified as icosatetraenoic acid  .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@H]7[C@@H]4OP([O-])(=O)O7)(=O)[O-])[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@H]7[C@@H]4OP([O-])(=O)O7)(=O)[O-])[C@H]3O</smiles> is A linear 5'-hydroxy-diadenylate with a cyclic 2',3' phosphate terminus; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion , adenyl ribonucleotide , cyclic oligonucleotide .


The molecule <smiles>CC[Hg]Cl</smiles> <smiles>CC[Hg]Cl</smiles> is A highly toxic organomercury compound which is used as a fungicide for treating seeds. It has the role of fungicide . It is also related to or classified as chlorine molecular entity , organomercury compound .


The molecule <smiles>C1[C@@]2([H])[C@@](CO[C@@H]2C=3C=CC4=C(C3)OCO4)([H])[C@H](O1)C5=CC6=C(C=C5O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OCO6</smiles> <smiles>C1[C@@]2([H])[C@@](CO[C@@H]2C=3C=CC4=C(C3)OCO4)([H])[C@H](O1)C5=CC6=C(C=C5O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OCO6</smiles> is A disaccharide derivative that is sesaminol in which the hydroxy group at position 5 has been substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group. It is a metabolite found in sesame seeds. It has the role of plant metabolite . Its functional parent is sesaminol . It is also related to or classified as gentiobioside  . It is also related to or classified as benzodioxoles , furofuran , disaccharide derivative .


The molecule <smiles>CC(CC(=O)C(=O)O)O</smiles> is a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It has a role as an Escherichia coli metabolite. It derives from a valeric acid. It is a conjugate acid of a 4-hydroxy-2-oxopentanoate.


The molecule <smiles>C1(=C(C=CC2=C1C(C3=C(C=C(C(=C3C2=O)C4=C(C=C5C(C=6C=CC(=C(C6C(C5=C4O)=O)O)[O-])=O)C)C)O)=O)[O-])O</smiles> <smiles>C1(=C(C=CC2=C1C(C3=C(C=C(C(=C3C2=O)C4=C(C=C5C(C=6C=CC(=C(C6C(C5=C4O)=O)O)[O-])=O)C)C)O)=O)[O-])O</smiles> is A phenolate anion that is the dianion of cladofulvin, obtained from the deprotonation of the 6 and 7'-hydroxy groups. Major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@]3(O[C@@]4(COP(=O)([O-])O[C@@]5([C@](O[C@@](N6C=7N=CN=C(N)C7N=C6)([C@@H]5O)[H])(COP(=O)([O-])O[C@@]8([C@](O[C@@](N9C=%10N=CN=C(N)C%10N=C9)([C@@H]8O)[H])(COP(=O)([O-])O[C@@]%11([C@](O[C@@](N%12C=%13N=CN=C(N)C%13N=C%12)([C@@H]%11O)[H])(COP(=O)([O-])O[C@]4([C@H]3O)[H])[H])[H])[H])[H])[H])[H])[H])[H]</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@]3(O[C@@]4(COP(=O)([O-])O[C@@]5([C@](O[C@@](N6C=7N=CN=C(N)C7N=C6)([C@@H]5O)[H])(COP(=O)([O-])O[C@@]8([C@](O[C@@](N9C=%10N=CN=C(N)C%10N=C9)([C@@H]8O)[H])(COP(=O)([O-])O[C@@]%11([C@](O[C@@](N%12C=%13N=CN=C(N)C%13N=C%12)([C@@H]%11O)[H])(COP(=O)([O-])O[C@]4([C@H]3O)[H])[H])[H])[H])[H])[H])[H])[H])[H]</smiles> is cyclic tetraadenylate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion , adenyl ribonucleotide , cyclic oligonucleotide .


The molecule <smiles>C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7.Cl</smiles> <smiles>C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7.Cl</smiles> is A hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of its trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has the role of antineoplastic agent . It has the role of prodrug . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as hydrochloride .


The molecule <smiles>C1[C@@]2([H])[C@@](CO[C@@H]2C=3C=CC4=C(C3)OCO4)([H])[C@H](O1)C5=CC6=C(C=C5O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OCO6</smiles> <smiles>C1[C@@]2([H])[C@@](CO[C@@H]2C=3C=CC4=C(C3)OCO4)([H])[C@H](O1)C5=CC6=C(C=C5O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OCO6</smiles> is A beta-D-glucoside that is sesaminol in which the hydroxy group at position 5 is substituted by a beta-D-glucopyranoside group. A metabolite found in sesame seeds. It has the role of plant metabolite . Its functional parent is sesaminol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as benzodioxoles , furofuran .


The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)C(=O)O</smiles> is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A15(2-) (diacid form).


The molecule <smiles>OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C([O-])=O</smiles> <smiles>OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C([O-])=O</smiles> is the monocarboxylate anion of cromoglycic acid. It is a conjugate acid of cromoglycate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>O=C1N[C@H](C(=O)N(C1=CC2=CC=CC=C2)C)CC3=CC=CC=C3</smiles> <smiles>O=C1N[C@H](C(=O)N(C1=CC2=CC=CC=C2)C)CC3=CC=CC=C3</smiles> is Diphenylalazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC(=O)N(C1=CC=CC=C1COC2=NC(=C(C=C2Cl)Cl)Cl)OC</smiles> is a carbamate ester that is the methyl ester of methoxy(2-{[(3,5,6-trichloropyridin-2-yl)oxy]methyl}phenyl)carbamic acid. A methoxycarbanilate fungicide used on rice and other crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate ester, an aromatic ether, a chloropyridine, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.


The molecule <smiles>C1(=C(C=CC2=C1C(C3=C(C=C(C(=C3C2=O)C4=C(C=C5C(C=6C=CC(=C(C6C(C5=C4O)=O)O)O)=O)C)C)O)=O)O)O</smiles> <smiles>C1(=C(C=CC2=C1C(C3=C(C=C(C(=C3C2=O)C4=C(C=C5C(C=6C=CC(=C(C6C(C5=C4O)=O)O)O)=O)C)C)O)=O)O)O</smiles> is A bianthracene homodimer composed of two nataloe-emodin moieties linked by an aryl-aryl bond. It is a secondary metabolite isolated from the fungal tomato pathogen Cladosporium fulvum. It has the role of biological pigment . It has the role of fungal metabolite . Its functional parent is nataloe-emodin . It is a conjugate acid of cladofulvin(2-) . It is also related to or classified as bianthracenes , polyphenol , trihydroxyanthraquinone .


The molecule <smiles>c1cc2nc(c1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1</smiles> <smiles>c1cc2nc(c1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1</smiles> is A cyclic sexipyridine in which six unsubstituted pyridine units are linked by six 2:6'-linkages. It is also related to or classified as cyclic sexipyridine .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@]3(O[C@@]4(COP(=O)([O-])O[C@@]5([C@](O[C@@](N6C=7N=CN=C(N)C7N=C6)([C@@H]5O)[H])(COP(=O)([O-])O[C@@]8([C@](O[C@@](N9C=%10N=CN=C(N)C%10N=C9)([C@@H]8O)[H])(COP(=O)([O-])O[C@@]%11([C@](O[C@@](N%12C=%13N=CN=C(N)C%13N=C%12)([C@@H]%11O)[H])(COP(=O)([O-])O[C@@]%14([C@](O[C@@](N%15C=%16N=CN=C(N)C%16N=C%15)([C@@H]%14O)[H])(COP(=O)([O-])O[C@@]%17([C@](O[C@@](N%18C=%19N=CN=C(N)C%19N=C%18)([C@@H]%17O)[H])(COP(=O)([O-])O[C@]4([C@H]3O)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H]</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@]3(O[C@@]4(COP(=O)([O-])O[C@@]5([C@](O[C@@](N6C=7N=CN=C(N)C7N=C6)([C@@H]5O)[H])(COP(=O)([O-])O[C@@]8([C@](O[C@@](N9C=%10N=CN=C(N)C%10N=C9)([C@@H]8O)[H])(COP(=O)([O-])O[C@@]%11([C@](O[C@@](N%12C=%13N=CN=C(N)C%13N=C%12)([C@@H]%11O)[H])(COP(=O)([O-])O[C@@]%14([C@](O[C@@](N%15C=%16N=CN=C(N)C%16N=C%15)([C@@H]%14O)[H])(COP(=O)([O-])O[C@@]%17([C@](O[C@@](N%18C=%19N=CN=C(N)C%19N=C%18)([C@@H]%17O)[H])(COP(=O)([O-])O[C@]4([C@H]3O)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H]</smiles> is cyclic hexaadenylate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion , adenyl ribonucleotide , cyclic oligonucleotide .


The molecule <smiles>C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C([O-])=O</smiles> <smiles>C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C([O-])=O</smiles> is A retinoate that is the conjugate base of 9-cis-retinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of keratolytic drug . It has the role of retinoid X receptor agonist . It is also related to or classified as retinoate  .


The molecule <smiles>O([C@H](CO)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCCC([H])=O</smiles> <smiles>O([C@H](CO)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCCC([H])=O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as 9-oxononanoyl. It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C(=O)(C1=C(C=CC(=C1)Cl)Cl)OC</smiles> <smiles>C(=O)(C1=C(C=CC(=C1)Cl)Cl)OC</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of 2,5-dichlorobenzoic acid with methanol. It as used as a plant growth regulator and fungicide for grafting of grapevines. It has the role of plant growth regulator . It has the role of antifungal agrochemical . Its functional parent is 2,5-dichlorobenzoic acid . It is also related to or classified as dichlorobenzene  . It is also related to or classified as methyl ester  .


The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(C[C@H](O)[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C</smiles> <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(C[C@H](O)[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C</smiles> is 11-hydroxychevalone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1(=C(C=CC2=C1C(C=3C(=CC(=CC3C2=O)C)O)=O)[O-])O</smiles> <smiles>C1(=C(C=CC2=C1C(C=3C(=CC(=CC3C2=O)C)O)=O)[O-])O</smiles> is A phenolate anion that is the conjugate base of nataloe-emodin, obtained by deprotonation of the phenolic hydroxy group at position 2. Major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA(4-).


The molecule <smiles>O=C1C=2OC([C@H]3CCC(=C[C@@H]3C2C(=O)C=4C1=C(O)C=C(O)C4)C)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3CCC(=C[C@@H]3C2C(=O)C=4C1=C(O)C=C(O)C4)C)(C)C</smiles> is 7-demethylnaphterpin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@]123[C@H](C[C@](C[C@H]([C@@]([C@@]1(CCC2)[H])(C(CC3)C)C)O)(C)C=C)C</smiles> <smiles>[C@]123[C@H](C[C@](C[C@H]([C@@]([C@@]1(CCC2)[H])(C(CC3)C)C)O)(C)C=C)C</smiles> is A tricyclic diterpenoid which is an intermediate in the biosynthetic pathway leading to the synthesis of the antibiotic, pleuromutilin. It is also related to or classified as organic hydroxy compound , olefinic compound , tricyclic diterpenoid .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC=O)=O)CO</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC=O)=O)CO</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as 5-oxovaleroyl. It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O</smiles> <smiles>Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O</smiles> is 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine. It has the role of central nervous system stimulant . It is a conjugate acid of 8-chlorotheophylline(1-) .  It is also related to or classified as organochlorine compound  . It is also related to or classified as purines .


The molecule <smiles>c1ccc(nc1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1ccccn1</smiles> <smiles>c1ccc(nc1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1ccccn1</smiles> is A linear sexipyridine in which six unsubstituted pyridine units are linked by five 2:6'-linkages. It is also related to or classified as linear sexipyridine .