The molecule <smiles>O1[C@@]2(C([C@]3([C@@]4([C@H]([C@H]12)O4)C)[C@@H](C[C@@]([C@@H](C3)Br)(C)Cl)O)(C)C)Br</smiles> <smiles>O1[C@@]2(C([C@]3([C@@]4([C@H]([C@H]12)O4)C)[C@@H](C[C@@]([C@@H](C3)Br)(C)Cl)O)(C)C)Br</smiles> is Prepacifenol epoxide. It is also related to or classified as epoxide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  .


The molecule <smiles>Cl[La](Cl)Cl</smiles> <smiles>Cl[La](Cl)Cl</smiles> is the trichloride salt of lanthanum. It has the role of autophagy inducer . It has the role of NMR chemical shift reference compound . It has the role of antineoplastic agent . It has the role of neurotoxin . It has the role of apoptosis inducer . It is also related to or classified as inorganic lanthanum salt , inorganic chloride .


The molecule <smiles>CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\N=C(\C)SC</smiles> <smiles>CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\N=C(\C)SC</smiles> is alanycarb. It has the role of nematicide . It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor .  It is also related to or classified as ethyl ester  . It is also related to or classified as carbamate ester .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCCC5(C)C)C)C</smiles> is a triterpene that is lanostane in which there is a methylene bridge between the 5- and 9-positions. It derives from a hydride of a lanostane.


The molecule <smiles>CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> <smiles>CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> is A thiamine phosphate that is thiamine(1+) in which the hydroxy group is replaced by a triphosphate group. It is found in low amounts in most vertebrate tissues and can phosphorylate certain proteins. It has the role of Arabidopsis thaliana metabolite . It has the role of mammalian metabolite . It has the role of mouse metabolite . It has the role of fungal metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of rat metabolite . It is a conjugate acid of thiamine(1+) triphosphate(1-) . It is also related to or classified as thiamine phosphate , vitamin B1 .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@]1(C(=C)C1)(C[C@@H](C(O)=O)N)[H]</smiles> <smiles>[C@]1(C(=C)C1)(C[C@@H](C(O)=O)N)[H]</smiles> is (2S,4S)-hypoglycin A. It has the role of phytotoxin . It has the role of plant metabolite . It is also related to or classified as 2-amino-3-(2-methylenecyclopropyl)propanoic acid  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1CCN(CC1)CCC(=O)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> <smiles>C1CCN(CC1)CCC(=O)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2S,3S,4S)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1(=[NH+]C(=NC(=N1)N)N)N</smiles> is an organic cation obtained by protonation of one of the three ring nitrogens of melamine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a xenobiotic metabolite. It is a conjugate acid of a melamine.


The molecule <smiles>NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O</smiles> <smiles>NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O</smiles> is an L-lysine derivative that is L-lysine bearing a (2R)-4-amino-2-hydroxybutyl substituent at position N(6). It is a conjugate acid of hypusinate . It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O</smiles> <smiles>OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O</smiles> is imidurea. It has the role of antimicrobial agent . It is also related to or classified as ureas .


The molecule <smiles>C1(C(=C)C1)(C[C@@H](C(O)=O)N)[H]</smiles> <smiles>C1(C(=C)C1)(C[C@@H](C(O)=O)N)[H]</smiles> is A diastereoisomeric mixture of (2S,4R)- and (2S,4S)- hypoglycin A, found in the edible part of the fruit of the Ackee, Blighia sapida (where the 2S,4R diastereoisomer is more dominant (17% d.e.) than its 2S,4S counterpart) as well as in the sycamore maple tree (Acer pseudoplatanus). It has the role of phytotoxin . It is also related to or classified as diastereoisomeric mixture .


The molecule <smiles>C[C@H](O)CSCCS([O-])(=O)=O</smiles> <smiles>C[C@H](O)CSCCS([O-])(=O)=O</smiles> is conjugate base of (S)-2-hydroxypropyl-CoM. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl. It is a lysophosphatidylcholine (22:5/0:0) and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic 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)c1ccc(F)cc1</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)c1ccc(F)cc1</smiles> is A  fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-fluorobenzoic acid. Its functional parent is benzoyl-CoA . Its functional parent is 4-fluorobenzoic acid . It is a conjugate acid of 4-fluorobenzoyl-CoA(4-) . It is also related to or classified as fluorobenzoyl-CoA .


The molecule <smiles>O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(=O)N=C(N)C=C2)P(O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C(=O)N=C(N)C=C4)COP(=O)(O)O)(=O)O</smiles> <smiles>O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(=O)N=C(N)C=C2)P(O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C(=O)N=C(N)C=C4)COP(=O)(O)O)(=O)O</smiles> is A 5'-phospho-(3'->5')-dinucleotide composed from two CMP residues. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as 5'-phospho-(3'->5')-dinucleotide .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)/C(=N\\OC)/C1=CC=CO1</smiles> is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, a monocarboxylic acid amide and a L-serine derivative.


The molecule <smiles>NNC(=O)c1ccccc1</smiles> <smiles>NNC(=O)c1ccccc1</smiles> is benzohydrazide. Its functional parent is benzoic acid . It is also related to or classified as carbohydrazide  .


The molecule <smiles>S(C1C(O)(C=CC(O)C1)CC(O)=O)CC(N)C(O)=O</smiles> <smiles>S(C1C(O)(C=CC(O)C1)CC(O)=O)CC(N)C(O)=O</smiles> is A cysteine derivative that is cysteine in which the thiol group is substituted by a [2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanediyl group. Hawkinsinuria is an inherited disorder which is characterized by the inability to break down the amino acid tyrosine. This results in the finding of certain metabolites in the urine, such as hawkinsin. It has the role of biomarker . It has the role of human urinary metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as tertiary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as cycloalkene  . It is also related to or classified as cysteine derivative , dicarboxylic acid .


The molecule <smiles>C1(C(=C)C1)CC(C(O)=O)N</smiles> <smiles>C1(C(=C)C1)CC(C(O)=O)N</smiles> is A non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. The phytotoxin known as hypoglycin A is a mixture of the diastereoisomers that have L configuration at the amino-bearing carbon. It is also related to or classified as cyclopropanes , olefinic compound , non-proteinogenic alpha-amino acid .


The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H](CC3=O)OC)C)OC(=O)C)C(=C)C(=O)O2</smiles> is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, a cyclic ketone, an ether, an organic heterotricyclic compound and a pseudoguaianolide.


The molecule <smiles>C1C[C@@H](C[C@]2([C@]1([C@@]3([C@@](CC2)([C@@]4(C[C@@]5(O[C@]6([C@H]([C@@]5([C@]4(CC3)C)[H])C)OC[C@@H](CC6)C)[H])[H])[H])[H])C)[H])O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> <smiles>C1C[C@@H](C[C@]2([C@]1([C@@]3([C@@](CC2)([C@@]4(C[C@@]5(O[C@]6([C@H]([C@@]5([C@]4(CC3)C)[H])C)OC[C@@H](CC6)C)[H])[H])[H])[H])C)[H])O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is tigogenin 3-O-beta-D-glucopyranoside. It has the role of metabolite . Its functional parent is tigogenin . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative , hexacyclic triterpenoid , spiroketal .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It has the role of Escherichia coli metabolite . It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-) . It is also related to or classified as UDP-glycopeptide .


The molecule <smiles>CNC(=O)O\N=C(\C)C(C)SC</smiles> <smiles>CNC(=O)O\N=C(\C)C(C)SC</smiles> is butocarboxim. It has the role of acaricide . It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 3-(methylsulfanyl)butan-2-one oxime . It is also related to or classified as carbamate ester .


The molecule <smiles>CC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O)NC(=O)C)C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4[C@@H]([C@H](C([C@H]([C@H]4O)O)O)O)O)CO)O)O</smiles> is the disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol. It derives from a mycothiol.


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC1=CC(=CC=C1O)O)C(=O)NCC(=O)O)C(=O)O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSC1=CC(=CC=C1O)O)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,5-dihydroxyphenyl group. It has the role of nephrotoxic agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of 2-(glutathion-S-yl)-1,4-hydroquinone(1-) .  It is also related to or classified as hydroquinones  . It is also related to or classified as glutathione conjugate , aryl sulfide .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4</smiles> is N-[(5S,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(C)/C=C(\\C)/C1=CC2=C(C(O1)OC)C(=C3C(=C2)C=C(C(=O)C3=O)OC)O</smiles> is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by a hydroxy group at position 10, methoxy groups at positions 1 and 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has a role as a metabolite and a protease inhibitor. It is a member of isochromenes, an organic heterotricyclic compound, a member of phenols, a member of orthoquinones, a cyclic acetal and an enol ether.


The molecule <smiles>CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> <smiles>CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1</smiles> is A thiamine phosphate that is thiamine(1+) in which the hydroxy group has been replaced by a diphosphate group. It is the active form of vitamin B1 and an essential cofactor for enzymes in key metabolic pathways. It has the role of cofactor . It has the role of fundamental metabolite . It is a conjugate acid of thiamine(1+) diphosphate(1-) . It is also related to or classified as thiamine phosphate , vitamin B1 .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC1=CC(=CC=C1O)O)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC1=CC(=CC=C1O)O)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of 2-(glutathion-S-yl)hydroquinone; major species at pH 7.3. It is also related to or classified as S-substituted glutathione(1-)  .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)[O-])N</smiles> is the conjugate base of 4-(2-aminophenyl)-2,4-dioxobutanoic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 4-(2-aminophenyl)-2,4-dioxobutanoic acid.


The molecule <smiles>O=CC[C@@]1([C@@]2([C@@](CC[C@H]1C)(C(=CCC2)C)C)[H])C</smiles> <smiles>O=CC[C@@]1([C@@]2([C@@](CC[C@H]1C)(C(=CCC2)C)C)[H])C</smiles> is callicarpenal.  It is also related to or classified as aldehyde  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C(O)=O)c1ccsc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C(O)=O)c1ccsc1)C(O)=O</smiles> is A penicillin compound having a 6beta-[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino side-group. It has the role of antibacterial drug . It is a conjugate acid of ticarcillin(2-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .


The molecule <smiles>C(#N)SCSC#N</smiles> <smiles>C(#N)SCSC#N</smiles> is A member of the class of thiocyanates that is methane in which two of the hycrogens have been replaced by thiocyanato groups. Used as a biocide for the control of various pathogens and algae in industrial water systems and as a fungicide for the control of surface moulds and sapstain fungi on wood. It has the role of fungicide . It has the role of antibacterial agent . It is also related to or classified as thiocyanates  .


The molecule <smiles>OC(=O)\C=C(Cl)\C=C(/Cl)C(O)=O</smiles> <smiles>OC(=O)\C=C(Cl)\C=C(/Cl)C(O)=O</smiles> is 2,4-dichloro-trans,trans-muconic acid. Its functional parent is trans,trans-muconic acid . It is also related to or classified as 2,4-dichloromuconic acid  .


The molecule <smiles>C1=C2NC(=O)N2C1C3C(C(=NC(=O)N3)N)N</smiles> is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is an aminopyrimidine, an azabicycloalkane and a pyrimidone.


The molecule <smiles>O=C(NNC(=O)c1ccccc1)c1ccccc1</smiles> <smiles>O=C(NNC(=O)c1ccccc1)c1ccccc1</smiles> is 1,2-dibenzoylhydrazine. Its functional parent is benzohydrazide . It is also related to or classified as carbohydrazide  .


The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO</smiles> is (2S,3R,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C(NCCNC(CCC(C([O-])=O)=O)=O)C[C@](CC(=O)NC[C@@H](C([O-])=O)[NH3+])(C([O-])=O)O</smiles> <smiles>O=C(NCCNC(CCC(C([O-])=O)=O)=O)C[C@](CC(=O)NC[C@@H](C([O-])=O)[NH3+])(C([O-])=O)O</smiles> is A tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the amino group of staphyloferrin B; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion .


The molecule <smiles>C[C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)O)O)O)O</smiles> is a pterin derivative that is an aspartyl derivative of sarcinapterin with a 7-proton instead of a 7-methyl group in the methanopterin moiety. It derives from a sarcinapterin. It is a conjugate acid of a tatiopterin(5-).


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(NCCNC(CCC(C(O)=O)=O)=O)C[C@](CC(=O)NC[C@@H](C(O)=O)N)(C(O)=O)O</smiles> <smiles>O=C(NCCNC(CCC(C(O)=O)=O)=O)C[C@](CC(=O)NC[C@@H](C(O)=O)N)(C(O)=O)O</smiles> is A siderophore composed from L-2,3-diaminopropionic acid, citric acid, 1,2-diaminoethane and alpha-ketoglutaric acid units. It has the role of siderophore . It has the role of bacterial metabolite . Its functional parent is citric acid . It is a conjugate acid of staphyloferrin B(2-) .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as oxo carboxylic acid , tricarboxylic acid , tricarboxylic acid amide .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)Cl)O</smiles> is tetraanion of 4-chlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 4-chlorobenzoyl-CoA.


The molecule <smiles>C12=NC(=NC(=C1C=CC(=N2)C=3C=C(CO)C(=CC3)OC)N4[C@H](COCC4)C)N5[C@H](COCC5)C</smiles> <smiles>C12=NC(=NC(=C1C=CC(=N2)C=3C=C(CO)C(=CC3)OC)N4[C@H](COCC4)C)N5[C@H](COCC5)C</smiles> is A pyridopyrimidine that is pyrido[2,3-d]pyrimidine which is substituted at positions 2 and 4 by (3S)-3-methylmorpholin-4-yl groups and at position 5 by a 3-(hydroxymethyl)-4-methoxyphenyl group. It is an mTOR complex 1/2 (mTORC1/2) dual inhibitor [mTOR = mammalian target of rapamycin]. It has the role of antineoplastic agent . It has the role of mTOR inhibitor . It has the role of apoptosis inducer .   It is also related to or classified as pyridopyrimidine  . It is also related to or classified as benzyl alcohols , morpholines , tertiary amino compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is N-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C=O)O)O)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a cardenolide glycoside that is 3,5,11,14-tetrahydroxy-19-oxocard-20(22)-enolide glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl group. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a hydroxy steroid, a steroid lactone and a steroid aldehyde.


The molecule <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C</smiles> <smiles>[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C</smiles> is ATTO 520-2. It has the role of fluorochrome . It is also related to or classified as monocarboxylic acid , xanthene dye , organic perchlorate salt .


The molecule <smiles>NC(=O)C(O)=O</smiles> <smiles>NC(=O)C(O)=O</smiles> is A dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of oxalic acid with ammonia. It has the role of Escherichia coli metabolite . It is a conjugate acid of oxamate . It is also related to or classified as dicarboxylic acid monoamide .


The molecule <smiles>O=C(O)[C@@H](NC[C@@H](C(O)=O)N)CCC(=O)O</smiles> <smiles>O=C(O)[C@@H](NC[C@@H](C(O)=O)N)CCC(=O)O</smiles> is an L-glutamic acid derivative obtained by replacement of one of the amino hydrogens of L-glutamic acid has been replaced by a (2S)-2-amino-2-carboxyethyl group. It has the role of bacterial metabolite . It is a conjugate acid of N-[(2S)-2-amino-2-carboxyethyl]-L-glutamate(2-) . It is also related to or classified as tricarboxylic acid , L-glutamic acid derivative .


The molecule <smiles>[NH3+]CCc1c[nH]cn1</smiles> <smiles>[NH3+]CCc1c[nH]cn1</smiles> is an ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of histamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)CO)O)O)O)O)O</smiles> is beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp with beta configuration at the glucose anomeric centre. A trisaccharide derivative that consists of beta-D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4.


The molecule <smiles>CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C</smiles> <smiles>CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C</smiles> is A carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dimethylbenzoyl and 4-ethylbenzoyl groups respectively. It is an insecticide used widely against caterpillars. It has the role of xenobiotic . It has the role of ecdysone agonist . It has the role of environmental contaminant . Its functional parent is N'-benzoyl-N-(tert-butyl)benzohydrazide . It is also related to or classified as carbohydrazide  .


The molecule <smiles>O=C([O-])[C@@H]([NH2+]C[C@@H](C([O-])=O)N)CCC(=O)[O-]</smiles> <smiles>O=C([O-])[C@@H]([NH2+]C[C@@H](C([O-])=O)N)CCC(=O)[O-]</smiles> is A tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the secondary amino group of N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as tricarboxylic acid dianion .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is N-[(4R,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)C)C)F)C</smiles> is a fluorinated steroid that is pregn-4-ene substituted by a fluoro group at position 2, a methyl group at position 2 and oxo groups at positions 3, 11 and 20. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a 20-oxo steroid and a fluorinated steroid. It derives from a progesterone. It derives from a hydride of a pregnane.


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O</smiles> is UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid. Its functional parent is UDP-N-acetylmuramoyl-L-alanine . It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-) . It is also related to or classified as UDP-glycopeptide .


The molecule <smiles>O=C1C(=C(OC)C2=C3OC(=CC(=C3C(=CC2=C1)O)O)C)C4=C5OC(=CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> <smiles>O=C1C(=C(OC)C2=C3OC(=CC(=C3C(=CC2=C1)O)O)C)C4=C5OC(=CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> is (aS)-asperpyrone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C=CCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 5-[(sulfooxy)imino]pent-1-en-5-yl group attached to the anomeric sulfur. It is a conjugate acid of a gluconapin(1-).


The molecule <smiles>N(N=O)(CC(C)=O)CC(C)=O</smiles> <smiles>N(N=O)(CC(C)=O)CC(C)=O</smiles> is A nitrosamine that is iminodiacetone that is substituted by a nitroso group at the N-atom. It induces pancreatic ductal adenocarcinomas in Syrian golden hamsters (other rodents are not susceptible). It has the role of carcinogenic agent . It is also related to or classified as ketone  . It is also related to or classified as nitrosamine  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H](C(O5)O)O)O)O)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)CO)O)O)O)O</smiles> is a branched heptasaccharide comprising seven D-arabinofuranose units, in an assembly consisting of three arabinose residues linked alpha(1->5) with alpha-arabinosyl-(1->2)-alpha-arabinosyl disaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.


The molecule <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1</smiles> is ATTO 465-4. Its functional parent is ATTO 465-2 . It is also related to or classified as dicarboximide  .


The molecule <smiles>CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1</smiles> <smiles>CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1</smiles> is halofenozide. Its functional parent is N'-benzoyl-N-(tert-butyl)benzohydrazide . It is also related to or classified as bisacylhydrazine insecticide , monochlorobenzenes .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C</smiles> <smiles>C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C</smiles> is A menaquinone whose side-chain contains 9 isoprene units in an all-trans-configuration. It has the role of Escherichia coli metabolite . It is also related to or classified as menaquinone  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[N+]([O-])=O</smiles> is an N-acetyl-beta-D-galactosaminide having a 4-nitrophenyl substituent at the anomeric position. It is also related to or classified as N-acetyl-beta-D-galactosaminide  .


The molecule <smiles>COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O</smiles> is a tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and pyrimidin-5-yl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias. It has a role as a plant growth retardant, a cellulose synthesis inhibitor and a gibberellin biosynthesis inhibitor. It is a tertiary alcohol and a member of pyrimidines.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1</smiles> <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1</smiles> is ATTO 465-7. Its functional parent is ATTO 465-2 . It is also related to or classified as thiabicycloalkane .


The molecule <smiles>C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C</smiles> <smiles>C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C</smiles> is A member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated. It has the role of bacterial metabolite . Its functional parent is menaquinone-9 . It is also related to or classified as menaquinones .


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the dianion of 1D-myo-inositol 1-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as monosaccharide 1-phosphate(2-)  . It is also related to or classified as myo-inositol phosphate(2-) , inositol phosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N1=CN=C2C(=C1N)C(=CN2[C@H]3[C@H](O)[C@H](O)[C@H](O3)CO)C#N</smiles> <smiles>N1=CN=C2C(=C1N)C(=CN2[C@H]3[C@H](O)[C@H](O)[C@H](O3)CO)C#N</smiles> is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a cyano group. It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of bacterial metabolite . It is also related to or classified as ribonucleoside  . It is also related to or classified as nitrile  . It is also related to or classified as N-glycosylpyrrolopyrimidine , antibiotic antifungal agent .


The molecule <smiles>OC(=O)C(\Cl)=C\C=C(/Cl)C(O)=O</smiles> <smiles>OC(=O)C(\Cl)=C\C=C(/Cl)C(O)=O</smiles> is 2,5-dichloro-trans,trans-muconic acid. Its functional parent is trans,trans-muconic acid . It is also related to or classified as 2,5-dichloromuconic acid  .


The molecule <smiles>O=c1ccc2cc3ccoc3cc2o1</smiles> <smiles>O=c1ccc2cc3ccoc3cc2o1</smiles> is the simplest member of the class of psoralens that is 7H-furo[3,2-g]chromene having a keto group at position 7. It has been found in plants like  Psoralea corylifolia and Ficus salicifolia. It has the role of plant metabolite . It is also related to or classified as psoralens .


The molecule <smiles>C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCCCC3=CC=C(C=C3)O</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> is N-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CNC(=O)ON=C(C)C(C)S(C)(=O)=O</smiles> <smiles>CNC(=O)ON=C(C)C(C)S(C)(=O)=O</smiles> is butoxycarboxim. It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as carbamate ester .


The molecule <smiles>C1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N</smiles> is an imidazolium ion formed via cyclo-dimerisation of L-lysine and glyoxal. It has a role as an epitope. It is an imidazolium ion, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>CC1=C(SC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO)C</smiles> <smiles>CC1=C(SC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO)C</smiles> is (2R,3R,4R)-1-(4,5-dimethyl-2-thiazolyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)([O-])[O-])O)O</smiles> is dianion of 1D-myo-inositol 4-phosphate. It has a role as a human metabolite. It is an inositol phosphate oxoanion and a myo-inositol phosphate(2-). It is a conjugate base of a 1D-myo-inositol 4-phosphate.


The molecule <smiles>C1C[C@H](C[C@]2(C[C@H]([C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](CC(CC(C)C)O)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])O)[H])O</smiles> <smiles>C1C[C@H](C[C@]2(C[C@H]([C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](CC(CC(C)C)O)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])O)[H])O</smiles> is 5b-Cholestane-3a,7a,12a,23-tetrol. It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified as hexadecanoyl and hexadecyl respectively. It has the role of Papio hamadryas metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as 1-acyl-2-alkyl-sn-glycero-3-phosphocholine  . It is also related to or classified as phosphatidylcholine O-32:0  .


The molecule <smiles>CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1</smiles> <smiles>CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1</smiles> is N'-benzoyl-N-(tert-butyl)benzohydrazide. Its functional parent is 1,2-dibenzoylhydrazine . It is also related to or classified as bisacylhydrazine insecticide .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[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)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]6[C@H](O5)COC(O6)(C)C(=O)O)O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an oligosaccharide phosphate that is beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol in which the terminal mannosyl group has been converted to its 4,6-O-1-carboxyethylidene derivative. It derives from a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate acid of a 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-).


The molecule <smiles>OC(=O)\C=C/C([O-])=O</smiles> <smiles>OC(=O)\C=C/C([O-])=O</smiles> is A hydrogen butenedioate that is the  conjugate base of maleic acid. It is a conjugate acid of maleate(2-) .  It is also related to or classified as hydrogen butenedioate  . It is also related to or classified as maleate .


The molecule <smiles>C(O)(CC(CCCCCCCCCCC(CC(O)=O)(C)C)(C)C)=O</smiles> <smiles>C(O)(CC(CCCCCCCCCCC(CC(O)=O)(C)C)(C)C)=O</smiles> is an alpha,omega-dicarboxylic acid that is hexadecanedioic acid carrying methyl groups at positions 3 and 14. It is a free fatty acid 1 (FFA1/GPR40) receptor agonist and an ATP citrate lyase inhibitor, and exhibits hypolipidemic and antidiabetogenic properties. It has the role of EC 2.3.3.8 (ATP citrate synthase) inhibitor . It has the role of hypoglycemic agent . It has the role of antilipemic drug . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . It has the role of G-protein-coupled receptor agonist . It is also related to or classified as alpha,omega-dicarboxylic acid .


The molecule <smiles>O=C(NCCN1CCOCC1)[C@@H]2N[C@@H]([C@@]3(C4=CC=C(C=C4NC3=O)Cl)[C@]2(C=5C(=C(C=CC5)Cl)F)[H])CC(C)(C)C</smiles> <smiles>O=C(NCCN1CCOCC1)[C@@H]2N[C@@H]([C@@]3(C4=CC=C(C=C4NC3=O)Cl)[C@]2(C=5C(=C(C=CC5)Cl)F)[H])CC(C)(C)C</smiles> is an azaspiro compound resulting from the formal fusion of position 3 of 6-chloro-oxindole with position 3 of (2R,3SS5S)-3-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide. It is a potent inhibitor of the MDM2-p53 interaction. It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as azaspiro compound , pyrrolidines , oxindoles , morpholines , monochlorobenzenes .


The molecule <smiles>C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O</smiles> is a bridged organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with maleic anhydride followed by hydrolysis of the resulting anhydride. A chemical intermediate used in the preparation of fire-retardant polyester resins and plasticisers. It has a role as a carcinogenic agent. It is an organochlorine compound, a dicarboxylic acid and a bridged compound.


The molecule <smiles>O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCC([H])=O</smiles> <smiles>O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCC([H])=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 7-oxoheptanoyl respectively. It has the role of Papio hamadryas metabolite . Its functional parent is hexadecanoic acid . Its functional parent is 7-oxoheptanoic acid . It is also related to or classified as aldehyde  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C1CCN(CC1)CCNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C1CCN(CC1)CCNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O</smiles> is a polysaccharide that is alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4) in which the mannopyranosyl group attached by a (1->4)-linkage to the 2-acetamidoglucopyranosyl group is substituted at position 6 by an alpha-D-Manp group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-Manp-alpha-D-Manp groups.


The molecule <smiles>O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1</smiles> <smiles>O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1</smiles> is imidocarb. It has the role of antiprotozoal drug . It is also related to or classified as ureas .


The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C</smiles> <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C</smiles> is ATTO 495-2. Its functional parent is ATTO 465-2 . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCCC([H])=O</smiles> <smiles>O([C@H](COC(=O)CCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCCC([H])=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 9-oxononanoyl respectively. It has the role of Papio hamadryas metabolite . It has the role of human metabolite . Its functional parent is hexadecanoic acid . Its functional parent is 9-oxononanoic acid . It is also related to or classified as aldehyde  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCC1CC1CC(C)C2CC2C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of alpha-mycolic acid type-1 (II). A class of mycolic acids characterized by the presence of a proximal trans and a distal cis cyclopropyl group in the meromycolic chain.


The molecule <smiles>ClC1=CC=C(OC=2C=C(COC[C@@H](C3=CC=C(OCC)C=C3)C(F)(F)F)C=CC2)C=C1</smiles> <smiles>ClC1=CC=C(OC=2C=C(COC[C@@H](C3=CC=C(OCC)C=C3)C(F)(F)F)C=CC2)C=C1</smiles> is A 1-(4-chlorophenoxy)-3-{[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl}benzene that has (R)-configuration. It is also related to or classified as 1-(4-chlorophenoxy)-3-{[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl}benzene  .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O</smiles> is UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid. It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-) . It is also related to or classified as UDP-glycopeptide .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6R,9S)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=C/C(=C\C=O)/O)/C(=O)[O-]</smiles> <smiles>C(=C/C(=C\C=O)/O)/C(=O)[O-]</smiles> is an aldehydic acid anion resulting from the deprotonation of the carboxy group of (2Z,4E)-4-hydroxymuconic semialdehyde. It is also related to or classified as 6-oxo monocarboxylic acid anion , aldehydic acid anion .


The molecule <smiles>OC(COP([O-])([O-])=O)C(O)c1c[nH]c2ccccc12</smiles> <smiles>OC(COP([O-])([O-])=O)C(O)c1c[nH]c2ccccc12</smiles> is an organophosphate oxoanion resulting the from removal of two protons from the phosphate group of 1-C-(indol-3-yl)glycerol 3-phosphate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C([C@H](CO)N)C(=O)O</smiles> is a beta-amino acid that is butanoic acid substituted by an amino group at position 3 and a hydroxy group at position 4. It is a beta-amino acid and a hydroxy monocarboxylic acid.


The molecule <smiles>Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C</smiles> <smiles>Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C</smiles> is chromafenozide. Its functional parent is benzohydrazide . It is also related to or classified as bisacylhydrazine insecticide .


The molecule <smiles>CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=N)-c1c[nH]c2ccccc12</smiles> <smiles>CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=N)-c1c[nH]c2ccccc12</smiles> is oxidized Cypridina luciferin. It has the role of oxidized luciferins . It is also related to or classified as Cypridina luciferin  . It is also related to or classified as pyrazines , guanidines .


The molecule <smiles>C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1</smiles> is a monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 are replaced by chlorine and iodine, respectively. It has antibacterial and atifungal properties, and is used in creams for the treatment of skin infections. It has also been investigated as a chelator of copper and zinc ions for the possible treatment of Alzheimer's disease. It has a role as an antifungal agent, an antineoplastic agent, an antimicrobial agent, an antibacterial agent, a chelator and an antiprotozoal drug. It is an organochlorine compound, an organoiodine compound and a monohydroxyquinoline.


The molecule <smiles>COC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a member of the class of 4-nitroanisoles that is anisole in which one the hydrogen meta to the methoxy group is replaced by a nitro group.


The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 38 carbons in total with 6 double bonds. It has the role of metabolite . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC=C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC=C</smiles> is an alkenylglucosinolate that is the conjugate base of sinigrin. It is also related to or classified as (Z)-glucosinolate(1-)  . It is also related to or classified as alkenylglucosinolate .


The molecule <smiles>CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-keto-PGF2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-keto-PGF2alpha.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)CCC1=C(C)CCCC1(C)C</smiles> <smiles>CC(=O)CCC1=C(C)CCCC1(C)C</smiles> is A methyl ketone in which the keto group is attached to a 2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl group. It has the role of oxidized luciferins . It is also related to or classified as Latia luciferin  . It is also related to or classified as methyl ketone .


The molecule <smiles>CCCCCCCCC(=O)O</smiles> is a C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. It has a role as an antifeedant, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a nonanoate. It derives from a hydride of a nonane.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)\C=C\C(Cl)=C\C(O)=O</smiles> <smiles>OC(=O)\C=C\C(Cl)=C\C(O)=O</smiles> is 3-chloro-trans,trans-muconic acid. Its functional parent is trans,trans-muconic acid . It is also related to or classified as 3-chloromuconic acid  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CCCC(=O)O)O)O)O)N</smiles> is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-glutaryl-D-ribofuranos-5-yl as the sugar component. It derives from an ADP-D-ribose. It is a conjugate acid of a 2''-O-glutaryl-ADP-D-ribose(3-).


The molecule <smiles>C1=C(OC=C(C1=O)O)CO</smiles> is a pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae. It has a role as a NF-kappaB inhibitor, an Aspergillus metabolite, a skin lightening agent, an EC 1.10.3.1 (catechol oxidase) inhibitor, an EC 1.10.3.2 (laccase) inhibitor, an EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and an EC 1.4.3.3 (D-amino-acid oxidase) inhibitor. It is an enol, a primary alcohol and a member of 4-pyranones. It derives from a hydride of a 4H-pyran.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> is N-[(4R,7S,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1</smiles> <smiles>CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1</smiles> is A dibenzazecine alkaloid isolated from Fumaria vaillantii. It has the role of plant metabolite . It is also related to or classified as dibenzazecine alkaloid .


The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 36 carbons in total with 4 double bonds. It has the role of human metabolite . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1\N=C\N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1\N=C\N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC)O</smiles> is a C20 dihydroceramide in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It is a C20 dihydroceramide and a Cer(d34:0).


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CN=CC=C4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cc1ncc(C[n+]2csc(CC([O-])=O)c2C)c(N)n1</smiles> <smiles>Cc1ncc(C[n+]2csc(CC([O-])=O)c2C)c(N)n1</smiles> is an ammonium betaine that is the conjugate base of thiamine(1+) carboxylic acid arising from the deprotonation of the carboxy group. It is also related to or classified as vitamin B1 , ammonium betaine .


The molecule <smiles>OC[C@H]1OC(Oc2c(oc3ccccc3c2=O)-c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(Oc2c(oc3ccccc3c2=O)-c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is flavonol substituted by a beta-D-galactopyranosyl moiety at position 3 vis a glycosidic linkage. Its functional parent is flavonol . It is also related to or classified as D-galactoside  . It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])OP(=O)([O-])OCC[NH3+])CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])OP(=O)([O-])OCC[NH3+])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino groups of lipid A 1,4'-bis(2-aminoethyl diphosphate); major species at pH 7.3. It is a conjugate base of a lipid A 1,4'-bis(2-aminoethyl diphosphate).


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]c2ccccc12</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]c2ccccc12</smiles> is the (1S,2R)-diastereomer of 1-C-(indol-3-yl)glycerol 3-phosphate. It is a conjugate acid of (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate(2-) . It is also related to or classified as 1-C-(indol-3-yl)glycerol 3-phosphate  .


The molecule <smiles>C1CS1</smiles> <smiles>C1CS1</smiles> is thiirane. It is also related to or classified as saturated organic heteromonocyclic parent , organosulfur heterocyclic compound .


The molecule <smiles>CC1([C@@H]([C@@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)/C=C/4\\CCSC4=O)C</smiles> is a member of furans and a member of tetrahydrothiophenes. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a (-)-cis-chrysanthemic acid.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=C(C(=C1F)F)COC(=O)[C@H]2[C@H](C2(C)C)/C=C(/C(F)(F)F)\\Cl)F)F</smiles> is a 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate in which both of the stereocentres have S configuration. It is an enantiomer of a (Z)-(1R)-cis-tefluthrin.


The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 34 carbons in total with 1 double bond. It has the role of metabolite . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C(CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)[O-])CCO</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and an icosanoid anion. It derives from an 8,9-EET(1-). It is a conjugate base of an 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoic acid.


The molecule <smiles>OC(=O)\C=C/C(Cl)=C/C(O)=O</smiles> <smiles>OC(=O)\C=C/C(Cl)=C/C(O)=O</smiles> is (Z,Z)-3-chloromuconic acid. Its functional parent is cis,trans-muconic acid . It is also related to or classified as 3-chloromuconic acid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O)O)[C@H](CO)O)O)O)CO)O)O</smiles> is a branched amino tetrasaccharide comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues, with linkages as shown.


The molecule <smiles>OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion that is the dianion of UDP-D-galactose. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(OCCC(O)CCCCCC)=O</smiles> <smiles>CC(OCCC(O)CCCCCC)=O</smiles> is an acetate ester resulting from the formal condensation of the carboxy group of acetic acid with 1-hydroxy group of nonane-1,3-diol. It is also related to or classified as secondary alcohol  . It is also related to or classified as acetate ester  .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(C)C)/C)/C)/C)C</smiles> is an acyclic carotene having the structure of lycopene with two hydrogen atoms abstracted from the C(3)-C(4) bond to form an extra trans double bond.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)C[C@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O</smiles> is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (R)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCSCc1ccccc1OC(=O)NC</smiles> <smiles>CCSCc1ccccc1OC(=O)NC</smiles> is ethiofencarb. It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 2-[(ethylsulfanyl)methyl]phenol . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a 3-oxo steroid that is chenodeoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 7alpha-hydroxy-3-oxo-5beta-cholan-24-oate.


The molecule <smiles>Oc1ccc2nc(sc2c1)C1=NC(=O)CS1</smiles> <smiles>Oc1ccc2nc(sc2c1)C1=NC(=O)CS1</smiles> is oxidized Photinus luciferin. It has the role of oxidized luciferins . It is a conjugate acid of oxidized Photinus luciferin(1-) . It is also related to or classified as Photinus luciferin  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OCCC(NCCC(NCCC(O)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>OCCC(NCCC(NCCC(O)C(O)=O)C(O)=O)C(O)=O</smiles> is avenic acid A. It has the role of iron(3+) chelator . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)C)O)O)O)O)O</smiles> is an amino trisaccharide consisting of two alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by a (1->2)- and a (1->3)-linkage, respectively. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1CN2CCC1CC2</smiles> <smiles>C1CN2CCC1CC2</smiles> is quinuclidine. It is also related to or classified as quinuclidines , saturated organic heterobicyclic parent .


The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12</smiles> <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12</smiles> is dianion of (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate arising from deprotonation of both phosphate OH groups. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12</smiles> <smiles>CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12</smiles> is carbosulfan. It has the role of acaricide . It has the role of nematicide . It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as carbamate ester , 1-benzofurans .


The molecule <smiles>COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C</smiles> <smiles>COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C</smiles> is A carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by 3-methoxy-2-methylbenzoyl, 3,5-dimethylbenzoyl,  and tert-butyl groups respectively. It has the role of insecticide . It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is N'-benzoyl-N-(tert-butyl)benzohydrazide .  It is also related to or classified as carbohydrazide  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>C/C=C\\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(C=O)C(=O)OC</smiles> is a two-electron reduction of this compound results in CHEBI:9260 It is a methyl ester, a monoterpenoid indole alkaloid and an organic heterotetracyclic compound.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6S,9R)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> is UDP-N-acetylmuramoyl-L-alanine. Its functional parent is UDP-N-acetylmuramic acid . It is a conjugate acid of UDP-N-acetylmuramoyl-L-alaninate(3-) . It is also related to or classified as glyco-amino acid .


The molecule <smiles>C1=CC2=C(C(=C1)Cl)SC=C2CO[C@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is a 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of sertaconazole. It is a conjugate base of a (S)-sertaconazole(1+). It is an enantiomer of an arasertaconazole.


The molecule <smiles>OC(=O)\C=C\C(Cl)=C/C(O)=O</smiles> <smiles>OC(=O)\C=C\C(Cl)=C/C(O)=O</smiles> is (E,E)-3-chloromuconic acid. Its functional parent is cis,trans-muconic acid . It is also related to or classified as 3-chloromuconic acid  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride that has palmitoyl as the acyl group. A natural product found in Neolitsea daibuensis. It has a role as a plant metabolite and an algal metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl</smiles> is 2-[(3R,6aR,8S,10aR)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC</smiles> is a member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an intravenous anaesthetic, a central nervous system depressant and a peripheral nervous system drug. It is a member of piperidines and a monocarboxylic acid amide.


The molecule <smiles>O=C(O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O</smiles> <smiles>O=C(O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of oxalic acid. It has the role of Escherichia coli metabolite . Its functional parent is oxalic acid . It is a conjugate acid of oxalyl-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA  .


The molecule <smiles>[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@@H](OC(=O)C(\C)=C\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC</smiles> <smiles>[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@@H](OC(=O)C(\C)=C\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC</smiles> is A member of the class of azadirachtin found in the neem tree, Azadirachta indica. It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as azadirachtin .


The molecule <smiles>C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C/C(=C/C(=O)OCCCCCCCC(=O)O)/C)[C@H](C)O</smiles> is an enoate ester resulting from the formal condensation of the carboxy group of (2E)-4-{(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoic acid with the alcoholic hydroxy group of 8-hydroxyoctanoic acid. It is a monocarboxylic acid, an enoate ester, an enol, a member of oxanes, a secondary allylic alcohol and a homoallylic alcohol. It is a conjugate acid of a marinolate C.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1)N(C)C</smiles> <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1)N(C)C</smiles> is ATTO 495-3. Its functional parent is ATTO 495-2 . It is also related to or classified as pyrrolidinone .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide that is lactose in which the hydroxy group at the 3' position has been converted to the corresponding D-galactopyranosyl derivative. It is a trisaccharide and a partially-defined glycan. It derives from a lactose and a D-galactopyranose.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C</smiles> is a quaternary ammonium ion that is the bis-choline ester of succinic acid. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is a quaternary ammonium ion and a succinate ester.


The molecule <smiles>OS(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS(O)(=O)=O)cc2)cc1</smiles> <smiles>OS(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS(O)(=O)=O)cc2)cc1</smiles> is A member of the class of pyrazines in which the pyrazine ring is substituted at positions 2, 3, and 5 by [4-(sulfooxy)phenyl]acetamido, benzyl, and 4-(sulfooxy)phenyl groups, respectively. It has the role of oxidized luciferins . It is a conjugate acid of oxidized Watasenia luciferin(2-) . It is also related to or classified as aryl sulfate , pyrazines .


The molecule <smiles>CC[N+](=C1C=CC2=C(C=C(OC2=C1)C(C)(C)C)/C=C/C=C/C=C/3\\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)CC</smiles> is an anionic C5 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.


The molecule <smiles>CC(C)CCCCCCCCCCCCC(O)=O</smiles> <smiles>CC(C)CCCCCCCCCCCCC(O)=O</smiles> is A methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 14. It is a biomarker for rheumatoid arthritis. It has the role of biomarker . It has the role of mammalian metabolite . Its functional parent is pentadecanoic acid . It is a conjugate acid of 14-methylpentadecanoate . It is also related to or classified as fatty acid 16:0  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H](CCS(=O)(=O)C)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine sulfone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylmethionine sulfone.


The molecule <smiles>C1[C@@]2(O[C@@H](CC1)C)C(=C3CC[C@]4(C[C@]5(N=C(N2)N43)CCC=C[C@@H](O5)CC)[H])C(=O)O</smiles> <smiles>C1[C@@]2(O[C@@H](CC1)C)C(=C3CC[C@]4(C[C@]5(N=C(N2)N43)CCC=C[C@@H](O5)CC)[H])C(=O)O</smiles> is an organic heteropentacyclic guanidine alkaloid isolated from the marine sponge Crambe crambe. It has the role of marine metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as guanidines , monocarboxylic acid , spiro compound , organic heteropentacyclic compound .


The molecule <smiles>CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2</smiles> <smiles>CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2</smiles> is heme b in which the iron has oxidation state +2. It has the role of cofactor . It has the role of human metabolite . It is a conjugate acid of ferroheme b(2-) . It is also related to or classified as heme b  . It is also related to or classified as ferroheme .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)CO)O)O)O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to two disaccharide units at C-3 and C-20. It has a role as a metabolite. It is a disaccharide derivative, a diterpene glycoside and a sophoroside.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCCCC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCCCC4</smiles> is N-[(5R,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A phosphatidylcholine 31:0 in which the fatty acyl groups at positions 1 and 2 are specified as pentadecanoyl and hexadecanoyl respectively. It has the role of Papio hamadryas metabolite . It is also related to or classified as phosphatidylcholine 31:0  .


The molecule <smiles>C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O</smiles> is a L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a pyrrolidinemonocarboxylic acid, a N-acylpyrrolidine, an alkanethiol and a L-proline derivative.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCS(C)=O</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCS(C)=O</smiles> is A glucosinolate that is the  conjugate base of glucoraphanin. Its functional parent is butylglucosinolate . It is also related to or classified as (Z)-glucosinolate(1-)  . It is also related to or classified as glucosinolate  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is the 3-beta-D-glucuronide of estriol; a steroid hormone ligand recognised by the monoclonal antibody 4155. It has a role as an epitope and an estrogen. It is a 17beta-hydroxy steroid, a 16alpha-hydroxy steroid and a steroid glucosiduronic acid. It derives from an estriol. It is a conjugate acid of an estriol 3-O-(beta-D-glucuronide)(1-). It derives from a hydride of an estrane.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCCC)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCCC)=O)[O-])[C@@H](O)[C@H]3O</smiles> is A fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of nonanoyl-AMP; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-AMP(1-)  .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COCCCN1C=C(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)N</smiles> is a sulfonamide consisting of brinzolamide lacking hydrogens at positions 3 and 4 and also lacking the N(4)-ethyl group. It derives from a brinzolamide.


The molecule <smiles>[H]C(N)=N</smiles> <smiles>[H]C(N)=N</smiles> is the smallest member of the class of carboxamidines being formic acid with the O and OH groups from the carboxy function replaced by NH and NH2 groups respectively. The parent of the class of formamidines. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . Its functional parent is formic acid . It is also related to or classified as formamidines  .  It is also related to or classified as carboxamidine  . It is also related to or classified as one-carbon compound .


The molecule <smiles>C=1(C=CC=C(C1NC2=NCCCS2)C)C</smiles> <smiles>C=1(C=CC=C(C1NC2=NCCCS2)C)C</smiles> is A methyl benzene that is 1,3-dimethylbenzene which is substituted by a 5,6-dihydro-4H-1,3-thiazin-2-ylnitrilo group at position 2. It is an alpha2 adrenergic receptor agonist and frequently used in veterinary medicine as an emetic and sedative with analgesic and muscle relaxant properties. It has the role of emetic . It has the role of analgesic . It has the role of alpha-adrenergic agonist . It has the role of sedative . It has the role of muscle relaxant . It is also related to or classified as methylbenzene , 1,3-thiazine , secondary amino compound .


The molecule <smiles>[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Mg+2]</smiles> is the inorganic nitrate salt of magnesium. It has a role as a fertilizer. It is an inorganic nitrate salt and a magnesium salt.


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)C[C@H](C=C)O</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS([O-])(=O)=O)C[C@H](C=C)O</smiles> is A xi-progoitrin(1-) that is the conjugate base of progoitrin. It is also related to or classified as xi-progoitrin(1-)  .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> is N-[(4R,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)O)O</smiles> is a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as 2-phenylethyl. It has a role as a Camellia sinensis metabolite. It derives from a 2-phenylethanol.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCCCC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCCCC4</smiles> is N-[(5R,6S,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O</smiles> is UDP-N-acetylmuramic acid. It is a conjugate acid of UDP-N-acetylmuramate(3-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>C1CCC(=CC1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4)CN3C2=O)CO)C(=O)NCC5=CC=C(C=C5)F</smiles> <smiles>C1CCC(=CC1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4)CN3C2=O)CO)C(=O)NCC5=CC=C(C=C5)F</smiles> is LSM-12217. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=C(OC(=C1)C(=O)O)CO</smiles> is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a hydroxymethyl group. It has a role as a human urinary metabolite, a nematicide, a bacterial xenobiotic metabolite and a fungal metabolite. It is a furoic acid and an aromatic primary alcohol.


The molecule <smiles>C12=C(N=CC=C1C([O-])=O)C=CC=C2</smiles> <smiles>C12=C(N=CC=C1C([O-])=O)C=CC=C2</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of quinoline-4-carboxylic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>ClC1=CC=C(OC=2C=C(COC[C@H](C3=CC=C(OCC)C=C3)C(F)(F)F)C=CC2)C=C1</smiles> <smiles>ClC1=CC=C(OC=2C=C(COC[C@H](C3=CC=C(OCC)C=C3)C(F)(F)F)C=CC2)C=C1</smiles> is A 1-(4-chlorophenoxy)-3-{[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl}benzene that has (S)-configuration. It is also related to or classified as 1-(4-chlorophenoxy)-3-{[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl}benzene  .


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-12214. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCCCCCCCCCC(=O)[O-])CCCCCCCCCC=O</smiles> is an oxo fatty acid anion that is the conjugate base of 22-ketodocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an omega-oxo fatty acid anion and an aldehydic acid anion. It is a conjugate base of a 22-oxodocosanoic acid.


The molecule <smiles>CCCN</smiles> <smiles>CCCN</smiles> is A member of the class of  alkylamines that is propane substituted by an amino group at C-1. It is also related to or classified as alkylamines .


The molecule <smiles>C=1(C=CC=C(C1NC2=NCCCS2)C)C.Cl</smiles> <smiles>C=1(C=CC=C(C1NC2=NCCCS2)C)C.Cl</smiles> is the hydrochloride salt of xylazine. It is used as a sedative, analgesic, and muscle relaxant in veterinary medicine. It has the role of emetic . It has the role of analgesic . It has the role of alpha-adrenergic agonist . It has the role of sedative . It has the role of muscle relaxant . It is also related to or classified as hydrochloride .


The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)[NH2+]C3=CC(=CC=C3)Br)OC</smiles> is an organic cation obtained by protonation of the secondary amino function of PD-153035. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a PD-153035.


The molecule <smiles>CC(N)=N</smiles> <smiles>CC(N)=N</smiles> is acetamidine. Its functional parent is acetic acid . It is also related to or classified as carboxamidine  .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CSCCC[NH3+]</smiles> <smiles>CSCCC[NH3+]</smiles> is conjugate acid of 3-methylthiopropylamine; major species at pH 7.3. It is a conjugate acid of 3-methylthiopropylamine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCC[C@H](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)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxytetradecanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxytetradecanoyl-CoA.


The molecule <smiles>CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C</smiles> <smiles>CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C</smiles> is the cationic form of 10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridine. It has the role of fluorochrome . It is also related to or classified as monocarboxylic acid , aminoacridines , acridinium ion .


The molecule <smiles>N1C=CC=Cc2ccccc12</smiles> <smiles>N1C=CC=Cc2ccccc12</smiles> is 1-benzazepine.  It is also related to or classified as benzazepine  . It is also related to or classified as mancude organic heterobicyclic parent , polycyclic heteroarene .


The molecule <smiles>C1=C(N=CN1C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CC(=O)O</smiles> is a N-glycosyl compound, a ribose monophosphate, a member of imidazoles and a monocarboxylic acid. It is a conjugate acid of a [1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-).


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(O)=O</smiles> is A prostaglandin E that is prostaglandin E1 bearing a keto substituent at the 6-position. It has the role of metabolite . It has the role of platelet aggregation inhibitor . Its functional parent is prostaglandin E1 . It is a conjugate acid of 6-oxoprostaglandin E1(1-) . It is also related to or classified as prostaglandins E  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(4R,7R,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C</smiles> is a phthalimide insecticide, a member of maleimides and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide. It derives from a chrysanthemic acid.


The molecule <smiles>ClC1=CC=C2CCC3=CC=CC=C3N(CCCN3CCC4(CC3)N3CCCCC3NC4=O)C2=C1</smiles> <smiles>ClC1=CC=C2CCC3=CC=CC=C3N(CCCN3CCC4(CC3)N3CCCCC3NC4=O)C2=C1</smiles> is A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(2-oxohexahydro-2H-spiro[imidazo[1,2-a]pyridine-3,4'-piperidin]-1'-yl)propyl group.  It is also related to or classified as organochlorine compound  . It is also related to or classified as dibenzoazepine  . It is also related to or classified as azaspiro compound , tertiary amino compound .


The molecule <smiles>[C@@H]1(C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)CC(CCCCC(=O)[O-])=O</smiles> <smiles>[C@@H]1(C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)CC(CCCCC(=O)[O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 6-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is 1-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)([O-])[O-])C(=O)[O-])O)O</smiles> is an organophosphate oxoanion resulting from the deprotonation of the carboxy and phosphate groups of 1-phospho-alpha-D-glucuronic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1-phospho-alpha-D-glucuronic acid.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)[C@@H](O)[C@H]4O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)[C@@H](O)[C@H]4O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched hexasaccharide consisting of beta-D-mannosyl, alpha-D-glucosyl, beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->4), (1->3), (1->4) and (1->4), to the mannosyl residue proximal to the reducing end of which has also linked (1->3) to it an alpha-D-glucuronosyl residue. It has the role of antigen . It is also related to or classified as hexasaccharide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> is an amino disaccharide comprising N-acetyl-beta-D-glucosamine linked (1->3) to a beta-D-galactose residue. It has the role of epitope . It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .


The molecule <smiles>O(C(=O)CCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>O(C(=O)CCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A phosphatidylcholine 29:0 in which the fatty acyl groups at positions 1 and 2 are specified as tetradecanoyl and pentadecanoyl respectively. It has the role of Papio hamadryas metabolite . It is also related to or classified as phosphatidylcholine 29:0  .


The molecule <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5(C4[C@@](C3=C1)(CC[C@H]5O)C)C)=O</smiles> <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5(C4[C@@](C3=C1)(CC[C@H]5O)C)C)=O</smiles> is (1S,2R,4R,10S,13R,14R)-13-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as stearoyl (octadecanoyl). It has a role as a human metabolite. It derives from an octadecanoic acid.