The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3. It is also related to or classified as mycolic acid analogue .


The molecule <smiles>CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O</smiles> is a pyrazolidine that is phenylbutazone which is substituted by a 3-carboxypropanoylmethyl group at the 4-position. Suxibuzone is a prodrug for phenylbutazone and is commonly used as an anti-inflammatory drug in horses. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, an antirheumatic drug, a non-narcotic analgesic and a peripheral nervous system drug. It is a member of pyrazolidines, a monocarboxylic acid and a hemisuccinate.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1cc(ccc1O)\C=C\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O</smiles> <smiles>COc1cc(ccc1O)\C=C\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O</smiles> is the 4-O-feruloyl derivative of D-quinic acid. Its functional parent is (-)-quinic acid . Its functional parent is trans-ferulic acid . It is a conjugate acid of 4-O-feruloyl-D-quinate .  It is also related to or classified as enoate ester  . It is also related to or classified as quinic acid .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)OO)OO</smiles> is a bis(hydroperoxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroperoxy groups are located at positions 5S and 15S. It has a role as a human blood serum metabolite, a human xenobiotic metabolite and a rat metabolite. It is a conjugate acid of a (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3. It is also related to or classified as mycolic acid analogue .


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)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)COP(OCCN)(=O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)N)OP(OCCCCCCS)(=O)O)O)O</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)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)COP(OCCN)(=O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)N)OP(OCCCCCCS)(=O)O)O)O</smiles> is A myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue at the 6-position. Its functional parent is myo-inositol . It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide derivative , myo-inositol monophosphate derivative .


The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2(C(=O)C4=C(C=CC(=C41)Cl)O)O)O)[O-])C(=O)N)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxychlortetracycline; major species at pH 7.3. It is a zwitterion, a member of tetracyclines and an an 11a-hydroxytetracyline zwitterion.


The molecule <smiles>COc1cc(cc2OCOc12)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12</smiles> <smiles>COc1cc(cc2OCOc12)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12</smiles> is Austrobailignan 1. It is also related to or classified as lactone  . It is also related to or classified as lignan  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and octadecanoyl respectively. It derives from a cis-vaccenic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3. It is also related to or classified as mycolic acid analogue .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phospho-D-myo-inositol(1-).


The molecule <smiles>CCCC[C@@H](NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O)C(=O)N[C@@H](CCCCN)C(=O)OC</smiles> <smiles>CCCC[C@@H](NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O)C(=O)N[C@@H](CCCCN)C(=O)OC</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of N-{[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-D-norleucyl-L-lysine with methanol. It is a partial agonist of somatostatin subtype receptor 3 (Ki = 24 nM) that exhibits anticonvulsant effects. It has the role of somatostatin receptor agonist . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as methyl ester  . It is also related to or classified as oligopeptide  . It is also related to or classified as benzenes , L-lysine derivative , C-nitro compound , ureas , L-phenylalanine derivative .


The molecule <smiles>C[C@H]1C/C=C\\C(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O</smiles> is a macrolide that is isolated from the cultured broth of Hypomyces subiculosus and shows antifungal activity and inhibits the growth of some human cancer cells. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent, a fungal metabolite and an antifungal agent. It is a macrolide, an enone, an aromatic ether, an epoxide, a diol, a polyketide, a member of phenols and a secondary alpha-hydroxy ketone.


The molecule <smiles>CC1=C(C(CCC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a hydroxyretinoic glucuronide that is all-trans-4-hydroxyretinoic acid attached to a beta-D-glucuronic acid residue via a glycosidic linkage. It is a hydroxyretinoic glucuronide and a beta-D-glucosiduronic acid. It derives from an all-trans-4-hydroxyretinoic acid. It is a conjugate acid of a 4-(beta-D-glucopyranuronosyloxy)retinoate(2-).


The molecule <smiles>C(CCC(N)=O)CCCCCC/C=C\C/C=C\C/C=C\CC</smiles> <smiles>C(CCC(N)=O)CCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-11,14,17-trienoic acid with ammonia. Its functional parent is all-cis-icosa-11,14,17-trienoic acid . It is also related to or classified as primary fatty amide  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3. It is also related to or classified as mycolic acid analogue .


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)CC4=CC=CC=N4</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)CC4=CC=CC=N4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-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>C([C@H](C=O)O)O</smiles> is the D-enantiomer of glyceraldehyde. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an enantiomer of a L-glyceraldehyde.


The molecule <smiles>O[C@H](CC(O)=O)C(O)=O</smiles> <smiles>O[C@H](CC(O)=O)C(O)=O</smiles> is an optically active form of malic acid having (R)-configuration. It is a conjugate acid of (R)-malate(2-) . It is also related to or classified as malic acid  .


The molecule <smiles>COCC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> <smiles>COCC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> is (2S,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCN(C/C=C/I)C1CCC2=C(C1)C=C(C=C2)O</smiles> is a tertiary amino compound that consists of 2-amino-7-hydroxytetralin in which the two amino hydrogens are substituted by 2E)-3-iodoallyl and propyl groups. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has a role as a dopamine agonist. It is a tertiary amino compound, a member of tetralins, an organoiodine compound and a member of phenols. It is a conjugate base of a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol(1+). It derives from a hydride of a tetralin.


The molecule <smiles>C1=2NC(NC1=NC(=O)NC2O)=O</smiles> <smiles>C1=2NC(NC1=NC(=O)NC2O)=O</smiles> is A tautomer of uric acid having oxo groups at C-2 and C-8 and a hydroxy group at C-6. It is a conjugate acid of 6-hydroxy-2,8-dioxo-2,7,8,9-tetrahydropurin-1-ide . It is also related to or classified as uric acid .


The molecule <smiles>C=1(C(=C(C(=C(C1Cl)C)C=O)O)C/C=C(/CC/C=C(\C)/[C@@]2(C[C@@H](C(O2)(C)C)O)[H])\C)O</smiles> <smiles>C=1(C(=C(C(=C(C1Cl)C)C=O)O)C/C=C(/CC/C=C(\C)/[C@@]2(C[C@@H](C(O2)(C)C)O)[H])\C)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a {(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyltetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl} group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by various filamentous fungi, including Acremonium egyptiacum. It is a conjugate acid of ascofuranol(1-) .    It is also related to or classified as dihydroxybenzaldehyde  . It is also related to or classified as sesquiterpenoid , resorcinols , monohydroxytetrahydrofuran , meroterpenoid , olefinic compound , monochlorobenzenes .


The molecule <smiles>C(C(Cl)(Cl)Cl)(O)O</smiles> is an organochlorine compound that is the hydrate of trichloroacetaldehyde. It has a role as a sedative, a general anaesthetic, a mouse metabolite and a xenobiotic. It is an organochlorine compound, an aldehyde hydrate and an ethanediol.


The molecule <smiles>CCCNC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> <smiles>CCCNC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)\C(=C\CC)\C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)\C(=C\CC)\C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 2-methyl-(2E)-pentenoyl-CoA(4-). Its functional parent is propionyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@@H](CN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)OC)COC</smiles> is a complex organic heteropentacyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with sofosbuvir (under the brand name Epclusa) for treatment of patients with chronic hepatitis C of all six major genotypes. It has a role as an antiviral drug and a hepatitis C virus nonstructural protein 5A inhibitor. It is an organic heteropentacyclic compound, a N-acylpyrrolidine, a L-valine derivative, a carbamate ester, a member of imidazoles, a ring assembly and an ether.


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3CCCC3)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3CCCC3)C)OC)C</smiles> is 1-[(5S,6R,9S)-8-(cyclopentylmethyl)-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-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3. It is also related to or classified as mycolic acid analogue .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)O</smiles> is a carbohydrate acid derivative anion that is the conjugate base of luteolin 7-O-beta-D-glucosiduronic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a luteolin 7-O-beta-D-glucosiduronic acid. It is a conjugate acid of a luteolin 7-O-beta-D-glucosiduronate(2-).


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H]([C@H]([C@@H](C3=C)O)O)O)C</smiles> is a hydroxy seco-steroid that is calciol carrying three additional hydroxy substituents at positions 1alpha, 2beta and 25. It has a role as a human metabolite. It is a member of D3 vitamins, a hydroxy seco-steroid, a seco-cholestane, a secondary alcohol, a steroid hormone and a tertiary alcohol. It derives from a calciol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3. It is also related to or classified as mycolic acid analogue .


The molecule <smiles>CC1=C(C(=C(C=C1O)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-heptaprenyl. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-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>C1=CC2=C(C=C1[O-])SC(=N2)C3=NC(=CS3)O</smiles> is the conjugate base of oxidized Photinus luciferin arising from removal of the acidic proton at the 5-position of the thiazol-4-one ring; major species at pH 7.3. It is a conjugate base of an oxidized Photinus luciferin.


The molecule <smiles>[C@]12(CC[C@@H](C[C@]2(CC[C@]3([C@]45[C@](CC[C@]13[H])([C@H](C[C@H]4O5)C6=COC(C=C6)=O)C)[H])O)O)C</smiles> <smiles>[C@]12(CC[C@@H](C[C@]2(CC[C@]3([C@]45[C@](CC[C@]13[H])([C@H](C[C@H]4O5)C6=COC(C=C6)=O)C)[H])O)O)C</smiles> is A cardiotonic steroid secreted by the toad Bufo rubescens and other related species such as Bufo marinus. An endogenous Na/K-ATPase inhibitor, it is a vasoconstrictor with effects similar to digitalis. It has the role of epitope . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . Its functional parent is (5beta)-bufadienolide . It is also related to or classified as epoxy steroid , steroid hormone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3. It is also related to or classified as mycolic acid analogue .


The molecule <smiles>C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC=C(C=C3)O</smiles> is a hydroxyisoflavanone comprising isoflavanone carrying three hydroxy substituents at positions 5, 7 and 4'. It has a role as a bacterial metabolite.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->3)-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a (1->4) linkage and alpha-L-Fuc residues attached via (1->3) and (1->6) linkages. It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>CC(C)CCCC(C)CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having 4,8-dimethylnonanoyl as the acyl substituent. It is an ammonium betaine, a carboxylic ester and an O-(dimethylnonanoyl)carnitine. It derives from a carnitine.


The molecule <smiles>C1=2NC(NC1=NC(=O)[N-]C2O)=O</smiles> <smiles>C1=2NC(NC1=NC(=O)[N-]C2O)=O</smiles> is A tautomer of urate(1-) in which the negative charge resides on N-1; principal microspecies at pH 7.3. It is also related to or classified as urate(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)CC3=CN=CN=C3)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)CC3=CN=CN=C3)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-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>CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3</smiles> is a tertiary amine. It has a role as an estrogen antagonist and an estrogen receptor modulator. It derives from a hydride of a stilbene.


The molecule <smiles>C[C@@H]1O[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](NC(C)=O)[C@@H](O)C1=O</smiles> <smiles>C[C@@H]1O[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](NC(C)=O)[C@@H](O)C1=O</smiles> is dianion of UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> is [(8R,9R,10S)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1C2=C(C(O)=C(C3OC(C(O)C(C3)(N(C)C)C)C)C=C2C4OC(C(O)C(C4)N(C)C)C)C(C=5N(O)C(C(=O)NCCC(=O)O)=CC5)C6=C1C=C(C)C7=C6OC(=CC7=O)C8(OC8C9OC9C)C</smiles> <smiles>O=C1C2=C(C(O)=C(C3OC(C(O)C(C3)(N(C)C)C)C)C=C2C4OC(C(O)C(C4)N(C)C)C)C(C=5N(O)C(C(=O)NCCC(=O)O)=CC5)C6=C1C=C(C)C7=C6OC(=CC7=O)C8(OC8C9OC9C)C</smiles> is Chromoxymycin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N</smiles> is the alpha-anomer of GDP-D-mannose. It has a role as a plant metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a GDP-alpha-D-mannose(2-).


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3. It is also related to or classified as mycolic acid analogue .


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=C3)F</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=C3)F</smiles> is N-[(4S,7S,8S)-5-[(3-fluorophenyl)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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O.[Cl-]</smiles> is a member of the class of anthocyanin chlorides that has cyanin cation as the cationic counterpart. It contains a cyanin.


The molecule <smiles>CCCCCC[C@H](C/C=C/CCCCCCCC(=O)O)O</smiles> is a straight-chain, 18:1, long-chain fatty acid having a trans- double bond at position 9 and an R-oriented hydroxy group at position 12. It is a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an elaidic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O</smiles> is A chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3. It is also related to or classified as mycolic acid analogue .


The molecule <smiles>C(CCC(N)=O)CCC/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>C(CCC(N)=O)CCC/C=C\C/C=C\C/C=C\CCCCC</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-8,11,14-trienoic acid with ammonia. Its functional parent is all-cis-icosa-8,11,14-trienoic acid . It is also related to or classified as primary fatty amide  .


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3[C@@H](CC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)Cl</smiles> is a prednisolone compound having an alpha-chloro substituent at the 7-position and an alpha-methyl substituent at the 16-position. It has a role as an anti-inflammatory drug and an antipruritic drug. It is a 20-oxo steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1</smiles> is an organic cation that is the conjugate acid of 13-deoxydaunorubicin, obtained by protonation of the primary amino function. It is a conjugate acid of 13-deoxydaunorubicin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C</smiles> is a piperidinecarboxamide in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond. It is used as a local amide-type anaesthetic. It has a role as a local anaesthetic and a drug allergen.


The molecule <smiles>C=1(C(=C(C(=C(C1Cl)C)C=O)O)C/C=C(/CC/C=C(\C)/[C@@]2(C[C@@H](C(O2)(C)C)O)[H])\C)[O-]</smiles> <smiles>C=1(C(=C(C(=C(C1Cl)C)C=O)O)C/C=C(/CC/C=C(\C)/[C@@]2(C[C@@H](C(O2)(C)C)O)[H])\C)[O-]</smiles> is A phenolate anion resulting from the deprotonation of the hydroxy group that is para- to the aldehyde group of ascofuranol. The major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It is isolated from several plants including spearmint. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It derives from a ferulic acid. It is a conjugate acid of a glycosmisate. It is an enantiomer of a (2S,3R)-glycosmisic acid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 4-fluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)[C@@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazaquin with 1 mol eq. of ammonia. It contains a (R)-imazaquin(1-). It is an enantiomer of a (S)-imazaquin-ammonium.


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O</smiles> is the 16alpha-hydroxy derivative of estrone; a minor estrogen metabolite. It has a role as a human metabolite and a mouse metabolite. It is a 16alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from an estrone.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)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)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7R,8R)-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]-2-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=C(C=C1)NC2=CC3=[N+](C4=C(C=C(C(=C4)N)C)N=C3C(=C2)C)C5=CC=C(C=C5)C</smiles> is an organic cation consisting of 1,8-dimethyl-3-(4-methylanilino)phenazine carrying additional 4-methylphenyl and amino substituents at positions 5 and 7 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is a member of phenazines and an organic cation.


The molecule <smiles>[H]SS[S-]</smiles> <smiles>[H]SS[S-]</smiles> is trisulfanide. It is a conjugate acid of trisulfide(2-) . It is also related to or classified as sulfur hydride .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#24 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#24.


The molecule <smiles>C1=C([C@H]([C@@H]([C@H]([C@H]1N[C@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O)O)O)CO</smiles> is a member of the class of validamycins that is validamycin A in which the pro-R hydrogen at the unsubstituted position of the cycloxexane ring has been replaced by a hydroxy group. It is an antibiotic fungicide, a polyol, a secondary amino compound and a member of validamycins.


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-[(4S,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>CCCCCCCCCCCCCCCCCCC(C)CC(C)\C=C(/C)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(C)CC(C)\C=C(/C)C(O)=O</smiles> is A branched chain fatty acid with methyl branching at C-2, -4 and -6, and with a double bond at C-2. It is also related to or classified as monounsaturated fatty acid , branched-chain fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-cyclohexyl-3-[(4R,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C(F)(F)F)Cl</smiles> is a member of the class of phenylureas that is urea in which each nitrogen is substituted by a 4-chloro-3-(trifluoromethyl)phenyl group. It has a role as an epitope. It is an organofluorine pesticide, an organochlorine pesticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes and a member of phenylureas. It derives from a 1,3-diphenylurea.


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]</smiles> is an organic sodium salt which is the disodium salt of dexamethasone phosphate. It has a role as a glucocorticoid receptor agonist. It contains a dexamethasone phosphate(2-).


The molecule <smiles>C1=CC=C(C=C1)C2C(C2C3=CC=CC=C3)CS(=O)C4=CC=CC=C4</smiles> is a sulfoxide in which the S atom is substituted by a phenyl and (2,3-diphenylcyclopropyl)methyl group. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a sulfoxide, a member of cyclopropanes and a member of benzenes.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)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)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5R,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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[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]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is an inositol phosphate oxoanion resulting from the removal of all three protons from the phosphate groups of bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>C([C@@H]([C@H]([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O)O)OP(=O)(O)O</smiles> is a ketooctose derivative that is D-glycero-D-altro-octulose carrying two phosphate substituents at positions 1 and 8. It is a ketooctose derivative and a ketose phosphate.


The molecule <smiles>C1(=C(C(=C(C(=C1Cl)C)C([H])=O)O)C/C=C(/C=C/[C@@]2([C@H](C(=O)CC[C@H]2C)C)C)\C)O</smiles> <smiles>C1(=C(C(=C(C(=C1Cl)C)C([H])=O)O)C/C=C(/C=C/[C@@]2([C@H](C(=O)CC[C@H]2C)C)C)\C)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a (1E,3E)-3-methyl-1-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-1,3-dien-5-yl group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by several fungi including Ascochyta viciae . It exhibits anticancer, antifungal and antiprotozoal activities. It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of antiprotozoal drug . It has the role of angiogenesis inhibitor . It has the role of fungal metabolite . It is a conjugate acid of ascochlorin(1-) .    It is also related to or classified as dihydroxybenzaldehyde  . It is also related to or classified as cyclohexanones , sesquiterpenoid , resorcinols , meroterpenoid , olefinic compound , monochlorobenzenes .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](COP(=O)(O)O)O)O)(C(=O)O)O)O</smiles> is an amino sugar phosphate. It has a role as a human metabolite and a mouse metabolite. It derives from a N-acetylneuraminate.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCCC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCCC3</smiles> is N-[(5S,6S,9S)-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]methanesulfonamide. 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=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 3-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-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>CSCCC(=O)C(=O)COP(=O)([O-])[O-]</smiles> is dianion of 5-(methylsulfanyl)-2,3-dioxopentyl phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate.


The molecule <smiles>COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a flavanone 7-O-beta-D-glucoside having hesperetin as the flavanone component. It has a role as a metabolite. It is a flavanone 7-O-beta-D-glucoside, a monomethoxyflavanone, a member of 3'-hydroxyflavanones, a dihydroxyflavanone, a monosaccharide derivative and a member of 4'-methoxyflavanones. It derives from a hesperetin.


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CCC</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CCC</smiles> is [(8R,9S,10S)-9-(4-pent-1-ynylphenyl)-6-propyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Phe. Major species at pH 7.3. It has a role as a human urinary metabolite. It is a conjugate base of a gamma-Glu-Phe.


The molecule <smiles>O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]2O)[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]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is an inositol phosphate consisting of two units of 1L-myo-inositol phosphate in which the phosphate group of the first is joined to the 3-position of the second. It is a conjugate acid of bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate(3-) . It is also related to or classified as inositol phosphate .


The molecule <smiles>CC(CO)(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methylserine; major species at pH 7.3 It is a tautomer of a 2-methyl-DL-serine.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\\CCCC(=O)O)O)O</smiles> is a thromboxane A that is thromboxane A2 carrying an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a thromboxanes A, an epoxy monocarboxylic acid, a secondary allylic alcohol and a diol. It derives from a thromboxane A2. It is a conjugate acid of a 19-hydroxythromboxane A2(1-).


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


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is an inositol phosphate oxoanion resulting from the removal of a proton from each of the phosphate groups of CDP-1L-myo-inositol. The major species at pH 7.3. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,9R)-9-hydroxydec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,9R)-9-hydroxydec-2-enoic acid. It is a conjugate acid of an ascr#15(1-).


The molecule <smiles>CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C</smiles> <smiles>CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C</smiles> is tolterodine. It has the role of muscarinic antagonist . It has the role of muscle relaxant . It has the role of antispasmodic drug . Its functional parent is p-cresol . It is also related to or classified as tertiary amine  .


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(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)/CCC=C(C)C)/C)/C</smiles> is a carotenol that is a natural xanthophyll pigment. It was formerly used as a food colourant (E161d), but approval for this purpose has been withdrawn throughout the European Union. It has a role as a food colouring and a plant metabolite. It derives from a hydride of a gamma-carotene.


The molecule <smiles>C[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, glycine, L-alanine, and glycine residues joined in sequence by peptide linkages. It derives from a L-alanine and a glycine.


The molecule <smiles>C=1(C(=C(C(=C(C1Cl)C)C([H])=O)O)C/C=C(/CC/C=C(\C)/[C@@]2(CC(C(O2)(C)C)=O)[H])\C)[O-]</smiles> <smiles>C=1(C(=C(C(=C(C1Cl)C)C([H])=O)O)C/C=C(/CC/C=C(\C)/[C@@]2(CC(C(O2)(C)C)=O)[H])\C)[O-]</smiles> is A phenolate anion that is the conjugate base of ascofuranone resulting from the deprotonation of the 4-hydroxy group. Major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is 10-(perfluorobutyl)decyl phosphatidylcholine. It is also related to or classified as organofluorine compound  . It is also related to or classified as phosphatidylcholine(1+)  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is (3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)CN(CC(O)=O)CC([O-])=O</smiles> <smiles>OC(=O)CN(CC(O)=O)CC([O-])=O</smiles> is nitrilotriacetate(1-). It is a conjugate acid of nitrilotriacetate(2-) . It is also related to or classified as tricarboxylic acid monoanion , NTA .


The molecule <smiles>ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl</smiles> <smiles>ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl</smiles> is an organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene. A proinsecticide (by epoxidation of the non-chlorinated double bond to give dieldrin), it was widely used as an insecticide before being banned in the 1970s as a persistent organic pollutant. It has the role of proinsecticide . It has the role of persistent organic pollutant .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organochlorine insecticide .


The molecule <smiles>CC1=CC(=O)[C@]2([C@@H]([C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O2)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CO</smiles> is a class I yanuthone that is yanuthone F in which the hydroxy group attached to the epoxycyclohexenone ring has been converted into the corresponding beta-D-glucoside. It has a role as an Aspergillus metabolite. It is a class I yanuthone and a beta-D-glucoside. It derives from a yanuthone F.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=C(OC)C3=O)C4=CC(O)=C(OC)C=C4)=CC2OC)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=C(OC)C3=O)C4=CC(O)=C(OC)C=C4)=CC2OC)CO</smiles> is Oxyayanin B 6-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3 (the 3aS,4S,4aR,7aR,8R,9aR stereoisomer). It has a role as an anti-inflammatory agent, an antineoplastic agent, a plant metabolite and a metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.


The molecule <smiles>O=C1C=C(O)C2=C(O)C3=C(O)C(C)=C(OC3=CC2=C1)C</smiles> <smiles>O=C1C=C(O)C2=C(O)C3=C(O)C(C)=C(OC3=CC2=C1)C</smiles> is Peninaphone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)(C)c1ccc(O)cc1</smiles> <smiles>CC(C)(C)c1ccc(O)cc1</smiles> is A member of the class of phenols that is phenol substituted with a  tert-butyl group at position 4. It has the role of allergen . It is also related to or classified as phenols  .


The molecule <smiles>[O-]C(=O)CCCCC([O-])=O</smiles> <smiles>[O-]C(=O)CCCCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of adipic acid. It has the role of human xenobiotic metabolite . It is also related to or classified as saturated dicarboxylic acid dianion(2-)  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O</smiles> is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-11-methyldodecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.


The molecule <smiles>C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)O</smiles> is a C19-gibberellin, initially identified in Phaseolus coccineus. It differs from gibberellin A1 in the presence of an extra beta-OH group at C-3 (gibbane numbering). It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A8(1-).


The molecule <smiles>C12C3C4C5C1[Ti]23451234C5C1C2C3C45</smiles> <smiles>C12C3C4C5C1[Ti]23451234C5C1C2C3C45</smiles> is A bis(eta(5)-cyclopentadienyl)metal(II) having Ti(II) as the metal(II) species. The parent of the class of titanonocenes. It is also related to or classified as bis(eta(5)-cyclopentadienyl)metal(II) , titanocenes .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C3=C(C=4C=CC=CC4C2)C=CC=C3)O)O)O)C(O)=O</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C3=C(C=4C=CC=CC4C2)C=CC=C3)O)O)O)C(O)=O</smiles> is 9-phenanthryl beta-D-glucosiduronic acid. Its functional parent is 9-phenanthrol . It is also related to or classified as beta-D-glucosiduronic acid , phenanthryl beta-D-glucopyranoside .


The molecule <smiles>OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1</smiles> <smiles>OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1</smiles> is the dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas. It has the role of diagnostic agent . It has the role of reagent . It has the role of indicator . It is also related to or classified as dipeptide  .


The molecule <smiles>C1C[NH2+]CC[NH2+]1</smiles> <smiles>C1C[NH2+]CC[NH2+]1</smiles> is A secondary aliphatic ammonium ion obtained by protonation of both amino groups of piperazine. It is a conjugate acid of piperazine . It is also related to or classified as secondary aliphatic ammonium ion  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is (3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1</smiles> <smiles>C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1</smiles> is A cyclosiloxane that is the octamethyl derivative of  cyclotetrasiloxane.  It is also related to or classified as cyclosiloxane  . It is also related to or classified as organosilicon compound .


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


The molecule <smiles>[O-][Mo]([O-])(=O)=O</smiles> <smiles>[O-][Mo]([O-])(=O)=O</smiles> is A divalent inorganic anion obtained by removal of both protons from molybdic acid. It has the role of Escherichia coli metabolite . It is also related to or classified as molybdenum oxoanion , divalent inorganic anion .


The molecule <smiles>C1=CSC(=C1)CNC2=CC(=C(C=C2C3=NNN=N3)S(=O)(=O)N)Cl</smiles> is a sulfonamide that is benzenesulfonamide which is substituted at positions 2, 4, and 5 by chlorine, (2-thienylmethyl)amino and 1H-tetrazol-5-yl groups, respectively. It is a diuretic that has been used in the management of oedema and hypertension. It has a role as a loop diuretic. It is a member of tetrazoles, a member of monochlorobenzenes, a sulfonamide and a member of thiophenes.


The molecule <smiles>OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1</smiles> <smiles>OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1</smiles> is A pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine. It has the role of geroprotector . It has the role of antioxidant . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of protein kinase inhibitor . It has the role of chelator . It has the role of radical scavenger . It has the role of Aurora kinase inhibitor . It has the role of plant metabolite . It has the role of phytoestrogen . It has the role of EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor . It is a conjugate acid of quercetin-7-olate .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as pentahydroxyflavone .


The molecule <smiles>CCCCCC/C=C\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z)-dodecadienoic acid. It is a (3E,5Z)-dienoyl-CoA, a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3E,5Z)-dodecadienoyl-CoA(4-).


The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C=C2O[C@H]([C@@H]1C)C</smiles> <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C=C2O[C@H]([C@@H]1C)C</smiles> is Peninaphone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-fluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCC(=O)O)CC(O)=O.C1CNCCN1</smiles> <smiles>C(CCC(=O)O)CC(O)=O.C1CNCCN1</smiles> is A piperazinium salt obtained by combining equimolar amounts of piperazine and adipic acid. It has the role of anthelminthic drug . It has the role of antinematodal drug . It is also related to or classified as piperazinium salt .


The molecule <smiles>C(CC(=O)O)C(=O)N</smiles> is a dicarboxylic acid monoamide of succinic acid. It has a role as a metabolite. It derives from a succinic acid. It is a conjugate acid of a succinamate.


The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(C[C@H](O)[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4([C@H](O)C[C@H](OC(=O)C)C5(C)C)C)C)C</smiles> <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(C[C@H](O)[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4([C@H](O)C[C@H](OC(=O)C)C5(C)C)C)C)C</smiles> is 1,11-dihydroxychevalone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCC(CCCC)CO</smiles> is a primary alcohol that is 1-octanol substituted by a butyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a primary alcohol, a fatty alcohol and an alkyl alcohol. It derives from a hydride of an octane.


The molecule <smiles>CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4</smiles> is an indole alkaloid obtained by formal acetylation of the 17-hydroxy group of norajmaline. It is an acetate ester, a hemiaminal, a bridged compound, an organonitrogen heterocyclic compound, a secondary alcohol, a tertiary amino compound, a secondary amino compound, an organic heteropolycyclic compound and an indole alkaloid. It derives from a norajmaline. It is a conjugate base of a 17-O-acetylnorajmaline(1+).


The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C=C2O[C@H]([C@H]1C)C</smiles> <smiles>O=C1C2=C(O)C3=C(O)C=C(O)C=C3C=C2O[C@H]([C@H]1C)C</smiles> is Peninaphone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>NCCCCCC(O)=O</smiles> <smiles>NCCCCCC(O)=O</smiles> is an epsilon-amino acid comprising hexanoic acid carrying an amino substituent at position C-6. Used to control postoperative bleeding, and to treat overdose effects of the thrombolytic agents streptokinase and tissue plasminogen activator. It has the role of metabolite . It has the role of antifibrinolytic drug . It has the role of hematologic agent . Its functional parent is hexanoic acid . It is a conjugate acid of 6-aminohexanoate . It is also related to or classified as epsilon-amino acid , omega-amino fatty acid .


The molecule <smiles>CC(=O)CC(=O)O</smiles> is a 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has a role as a metabolite. It is a ketone body and a 3-oxo fatty acid. It derives from a butyric acid. It is a conjugate acid of an acetoacetate. It is a tautomer of a 3-hydroxy-3-butenoic acid.


The molecule <smiles>OC(=O)\C=C/C(O)=O.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1</smiles> <smiles>OC(=O)\C=C/C(O)=O.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1</smiles> is the maleic acid salt of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has the role of anti-allergic agent . It is also related to or classified as maleate salt .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H+].[Cl-].CN1CCN2C(C1)c1ccccc1Cc1ccccc21</smiles> <smiles>[H+].[Cl-].CN1CCN2C(C1)c1ccccc1Cc1ccccc21</smiles> is the hydrochloride salt of mianserin, a tetracyclic compound with antidepressant effects. It has the role of geroprotector . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@]1(CC(ON1C)C2=CC=C(C=C2)Cl)C3=CN=CC=C3</smiles> is a diastereoisomeric mixture of (3R,5S)- and (3R,5R)-pyrisoxazole. A novel isomeric fungicide primarily used for control of control tomato botrytis and also for fungal diseases of wheat and other crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It contains a (3R,5R)-pyrisoxazole and a (3R,5S)-pyrisoxazole.


The molecule <smiles>NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O</smiles> is A (3'->5')-dinucleotide composed from cytidine and guanosine units. Its functional parent is guanosine . Its functional parent is 3'-CMP . It is also related to or classified as (3'->5')-dinucleotide .


The molecule <smiles>OC(=O)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1</smiles> <smiles>OC(=O)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1</smiles> is 3,5,3'-triiodothyropyruvic acid. Its functional parent is pyruvic acid . It is a conjugate acid of 3,5,3'-triiodothyropyruvate . It is also related to or classified as organoiodine compound  .


The molecule <smiles>C[C@@]1(CC[C@@]2([C@@H](C1)CC[C@]3([C@H]2CCCC3=C)C)C)C=C</smiles> is a carbotricyclic compound and diterpene that is tetradecahydrophenanthrene which is substituted by a methylene group at position 1, methyl groups at positions 4b, 7, and 10a, and a vinyl group at position 7 (the 4aS,4bR,7S,8aR,10aS stereoisomer). It has a role as a plant metabolite. It is a carbotricyclic compound, a diterpene and an olefinic compound.


The molecule <smiles>Cc1cc(=O)[nH]c2ccccc12</smiles> <smiles>Cc1cc(=O)[nH]c2ccccc12</smiles> is A quinolone that is quinolin-2(1H)-one substituted by a methyl group at position 4. It is also related to or classified as quinolone .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3ccccc3c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc3ccccc3c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 9-phenanthryl beta-D-glucopyranoside. Its functional parent is 9-phenanthrol . It is also related to or classified as phenanthryl beta-D-glucopyranoside .


The molecule <smiles>C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN</smiles> <smiles>C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN</smiles> is A glutamic acid derivative in which one of the amino hydrogens of glutamic acid has been replaced by a 4-amino-1-carboxybutyl group. It has the role of plant metabolite . It is also related to or classified as glutamic acid derivative , ornithine derivative , tricarboxylic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A 26-carbon, straight-chain, saturated fatty acid. It is a conjugate acid of cerotate . It is also related to or classified as fatty acid 26:0  . It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a nicotinamide mononucleotide that is obtained by addition of hydride to position 4 on the pyridine ring of NMN(+). It has a role as a metabolite. It derives from a NMN(+). It is a conjugate acid of a NMNH(2-).


The molecule <smiles>[NH3+][C@@H](CCCCNO)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCCCNO)C([O-])=O</smiles> is zwitterionic form of N(6)-hydroxy-L-lysine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>Oc1ccc(CC([O-])=O)cc1O</smiles> <smiles>Oc1ccc(CC([O-])=O)cc1O</smiles> is A dihydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It has the role of human metabolite . Its functional parent is phenylacetate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F</smiles> is a piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of benzimidazoles and a member of piperidines.


The molecule <smiles>O=C1C2=C(O)C3=C([C@H](C(=O)OC)[C@@](O)(C)CC3)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> <smiles>O=C1C2=C(O)C3=C([C@H](C(=O)OC)[C@@](O)(C)CC3)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> is Resomycin A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>Cn1c(N)nc2ncc(cc12)-c1ccccc1</smiles> <smiles>Cn1c(N)nc2ncc(cc12)-c1ccccc1</smiles> is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish. It has the role of mutagen . It has the role of carcinogenic agent . It is also related to or classified as imidazopyridine , primary amino compound .


The molecule <smiles>C(CCCCCCCCC)CCCCCCCCO</smiles> <smiles>C(CCCCCCCCC)CCCCCCCCO</smiles> is A long-chain primary fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 18 carbon atoms. It has the role of plant metabolite . It has the role of human metabolite . It has the role of algal metabolite .  It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as octadecanol .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O.O.O.[Na+].NCCCC(O)(P(O)(O)=O)P(O)([O-])=O</smiles> <smiles>O.O.O.[Na+].NCCCC(O)(P(O)(O)=O)P(O)([O-])=O</smiles> is A hydride that is the trihydrate of alendronate sodium. It has the role of EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor . It has the role of bone density conservation agent . It is also related to or classified as hydrate , organic sodium salt .


The molecule <smiles>NC(COP(O)(=O)OCCNC(N)=N)C(O)=O</smiles> <smiles>NC(COP(O)(=O)OCCNC(N)=N)C(O)=O</smiles> is A serine derivative that is serine in which the hydrogen of the hydroxy group has been replaced by a (2-carbamimidamidoethoxy)(hydroxy)phosphoryl group. It has the role of animal metabolite . It is also related to or classified as O-phosphoamino acid , guanidines , serine derivative .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols.


The molecule <smiles>[K+].C#C[B-](C#C)(C#C)C#C</smiles> <smiles>[K+].C#C[B-](C#C)(C#C)C#C</smiles> is potassium tetraethynylborate.  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as alkynylborate salt .


The molecule <smiles>C[N@@+]1(CCC2=CC(=C(C(=C2[C@@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C</smiles> is the (1S,2R,1'S,2'R)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1R,2S,1'R,2'S)-doxacurium.


The molecule <smiles>O=C1O/C(=C\C2=CC(OC)=C(O)C(=C2)O)/C(=C1C3=CC=C(O)C=C3)O</smiles> <smiles>O=C1O/C(=C\C2=CC(OC)=C(O)C(=C2)O)/C(=C1C3=CC=C(O)C=C3)O</smiles> is Aspulvinone R. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide compound consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->3)-[Man-alpha(1->6)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and two Fuc residues attached via alpha-(1->3)- and alpha-(1->6)-linkages. It is also related to or classified as glucosamine oligosaccharide , amino sugar , amino heptasaccharide .


The molecule <smiles>CN1C=2C=C(C=NC2N=C1NO)C3=CC=CC=C3</smiles> <smiles>CN1C=2C=C(C=NC2N=C1NO)C3=CC=CC=C3</smiles> is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, hydoxyamino, and phenyl groups, respectively. The active metabolite of the dietary carcinogen PhIP. It has the role of mutagen . It has the role of genotoxin . It has the role of carcinogenic agent . It has the role of neurotoxin . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of rat metabolite . Its functional parent is PhIP . It is also related to or classified as hydroxylamine  . It is also related to or classified as imidazopyridine .


The molecule <smiles>COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO</smiles> is a guaiacyl lignin obtained by cyclodimerisation of coniferol. It has a role as a plant metabolite and an anti-inflammatory agent. It is a member of 1-benzofurans, a primary alcohol, a guaiacyl lignin and a member of guaiacols. It derives from a coniferol.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of oleic acid with methanol. Its functional parent is oleic acid . It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C(O)=C2O)C=3C=C(OC)C=C(O)C3</smiles> <smiles>O1C(CC(=O)C2=C1C=C(O)C(O)=C2O)C=3C=C(OC)C=C(O)C3</smiles> is 5,6,7-trihydroxy-2-(3-hydroxy-5-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>NC(=O)CNCCS(O)(=O)=O</smiles> <smiles>NC(=O)CNCCS(O)(=O)=O</smiles> is A Good's buffer substance, pKa = 6.9 at 20 degreeC. It is also related to or classified as amino sulfonic acid , ACES .


The molecule <smiles>C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)[O-]</smiles> is a organophosphonate oxoanion obtained by removal of a proton from the phosphonate group of cidofovir. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a member of cidofovir anhydrous. It is a conjugate acid of a cidofovir(2-).


The molecule <smiles>[H][N+]([H])(CCS([O-])(=O)=O)C(CO)(CO)CO</smiles> <smiles>[H][N+]([H])(CCS([O-])(=O)=O)C(CO)(CO)CO</smiles> is the zwitterionic form of TES buffer. It is also related to or classified as TES .


The molecule <smiles>C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O</smiles> is a nitrate ester and a glucitol derivative. It has a role as a nitric oxide donor and a vasodilator agent.


The molecule <smiles>O=C1O[C@@H](CC(=O)N(O)CCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O[C@@H](CC(=O)N(O)CCCC[C@H](C(O[C@@H](CC(N(CCCC[C@H]1NC(=O)CCC(=O)O)O)=O)C)=O)NC(=O)CCC(=O)O)C)C</smiles> <smiles>O=C1O[C@@H](CC(=O)N(O)CCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O[C@@H](CC(=O)N(O)CCCC[C@H](C(O[C@@H](CC(N(CCCC[C@H]1NC(=O)CCC(=O)O)O)=O)C)=O)NC(=O)CCC(=O)O)C)C</smiles> is Thalabetaosamide. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O(C1=C(O)C=C(CC(O)=O)C(O)=C1)C</smiles> <smiles>O(C1=C(O)C=C(CC(O)=O)C(O)=C1)C</smiles> is 2-(2,5-dihydroxy-4-methoxyphenyl)acetic acid.  It is also related to or classified as phenols  . It is also related to or classified as phenylacetic acids .


The molecule <smiles>C([C@@H]([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)N)O)C(=O)C(=O)[O-]</smiles> is a member of the class of neuraminates obtained by deprotonation of the carboxy group of keto-neuraminic acid. It is a conjugate base of a keto-neuraminic acid.


The molecule <smiles>C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O[C@H](C(O)=O)[C@@](C)(O)[C@@H]2OC(N)=O)OP(O)(=O)OC[C@@H](OC\C=C(/C)CC\C=C\C(C)(C)CCC(=C)C\C=C(/C)CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1=C(O)CCC1=O</smiles> <smiles>C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O[C@H](C(O)=O)[C@@](C)(O)[C@@H]2OC(N)=O)OP(O)(=O)OC[C@@H](OC\C=C(/C)CC\C=C\C(C)(C)CCC(=C)C\C=C(/C)CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1=C(O)CCC1=O</smiles> is A glycophospholipid antibiotic compound with the lipid portion conjugated to a pentasaccharide fraction via a phosphate linkage. It has the role of antimicrobial agent . It is also related to or classified as glycophospholipid  .


The molecule <smiles>C1CCCCC1</smiles> <smiles>C1CCCCC1</smiles> is an alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon. It has the role of non-polar solvent .  It is also related to or classified as cycloalkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C=O)O)C)C)\\C(C)C</smiles> is a 3beta-sterol that is (24Z)-stigmasta-7,24(28)-diene which is substituted at the 3beta and 4alpha positions by hydroxy and formyl groups, respectively. It is a member of phytosterols, a 3beta-sterol, a Delta(7)-sterol and a 4alpha-formyl steroid. It derives from a 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol and a 4alpha-hydroxymethyl-stigmasta-7,24(24(1))-dien-3beta-ol.


The molecule <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is hexadecasphing-4-enine substituted at position 15 by a methyl group.  It is also related to or classified as sphingoid  . It is also related to or classified as aminodiol .


The molecule <smiles>C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of diphenic acid. It is a conjugate base of a diphenate(1-).


The molecule <smiles>O[C@@H]1C[C@H]2[C@]([C@@H]3C([C@H]4[C@](/C(=C/CCC(=C)C(C)C)/CC4)(C)CC3)=CC2)(CO)CC1</smiles> <smiles>O[C@@H]1C[C@H]2[C@]([C@@H]3C([C@H]4[C@](/C(=C/CCC(=C)C(C)C)/CC4)(C)CC3)=CC2)(CO)CC1</smiles> is Abscisterol B. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[NH+](C)CCOP([O-])([O-])=O</smiles> <smiles>C[NH+](C)CCOP([O-])([O-])=O</smiles> is conjugate base of N,N-dimethylethanolamine phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=C(O)C1=C(O)C=CC=C1/C=C/C=C/[C@H](C(=O)/C(=C/C2OC2C)/C)[C@@H](OC)C</smiles> <smiles>O=C(O)C1=C(O)C=CC=C1/C=C/C=C/[C@H](C(=O)/C(=C/C2OC2C)/C)[C@@H](OC)C</smiles> is Gibbestatin B. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>C#[C-].[Na+]</smiles> is the salt formed from the acetylide monoanion and a single sodium cation. It is an acetylide and an organic sodium salt. It contains a dicarbide(1-).


The molecule <smiles>O[As](O)O</smiles> <smiles>O[As](O)O</smiles> is an arsenic oxoacid consisting of three hydroxy groups attached to a central arsenic atom. It is a conjugate acid of arsenite(1-) . It is also related to or classified as arsenic oxoacid .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])[O-])O)O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phospohate OH groups of pApA. Major microspecies at pH 7.3. It is a conjugate base of a pApA.


The molecule <smiles>O=C1C(OC)=CC(=O)C(=C1C)CC2=C(O)C(OC)=C(O)C(=C2)OC</smiles> <smiles>O=C1C(OC)=CC(=O)C(=C1C)CC2=C(O)C(OC)=C(O)C(=C2)OC</smiles> is Salmoquinone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>N1C(N2[C@@]3([C@]([C@@H]1CO)(NC(N3)=N)[H])C(CC2)(O)O)=N</smiles> <smiles>N1C(N2[C@@]3([C@]([C@@H]1CO)(NC(N3)=N)[H])C(CC2)(O)O)=N</smiles> is A pyrrolopurine that is 2,6-diiminodecahydropyrrolo[1,2-c]purine carrying an additional hydroxymethyl substituent at position 4 as well as two hydroxy substituents at position 10. A toxin that is isolated from marine dinoflagellates and cyanobacteria and is known to cause paralytic shellfish poisoning. It has the role of toxin . It has the role of xenobiotic . It has the role of neurotoxin . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as paralytic shellfish toxin  .  It is also related to or classified as alkaloid  .  It is also related to or classified as ketone hydrate  . It is also related to or classified as pyrrolopurine , guanidines .


The molecule <smiles>OP(O)(O)=O.C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1</smiles> <smiles>OP(O)(O)=O.C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1</smiles> is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (S)-benproperine and phosphoric acid. It is also related to or classified as organoammonium phosphate .


The molecule <smiles>C[C@@H]([NH3+])C(=O)N[C@H](C)C([O-])=O</smiles> <smiles>C[C@@H]([NH3+])C(=O)N[C@H](C)C([O-])=O</smiles> is A dipeptide zwitterion that is the zwitterionic form of D-alanyl-D-alanine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It has the role of Escherichia coli metabolite . It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O</smiles> is a racemate comprising equimolar amounts of (R)-(+)- and (S)-(-)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid. While only the (S)-(-) enantiomer is a COX1 and COX2 inhibitor, the (R)-(+) enantiomer exhibits potent analgesic activity. A non-steroidal anti-inflammatory drug, ketorolac is mainly used (generally as the tromethamine salt) for its potent analgesic properties in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It was withdrawn from the market in many countries in 1993 following association with haemorrhage and renal failure. It has a role as a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It contains a (R)-ketorolac and a (S)-ketorolac. It is a conjugate acid of a ketorolac(1-).


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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)OC)NC(=O)C)O)CO)O)O)O</smiles> is an amino trisacharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 2 have been converted into the corresponding 2-O-methyl-beta-D-galactopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is a member of acetamides and an amino trisaccharide.


The molecule <smiles>[S--]</smiles> <smiles>[S--]</smiles> is A divalent inorganic anion obtained by removal of both protons from hydrogen sulfide. It is also related to or classified as divalent inorganic anion .


The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O</smiles> is a natural product found in Rheedia edulis and Garcinia livingstonei. It has a role as a plant metabolite. It is a biflavonoid, a hydroxyflavanone and a hydroxyflavone.


The molecule <smiles>COc1c2occc2c(O)c2ccc(=O)oc12</smiles> <smiles>COc1c2occc2c(O)c2ccc(=O)oc12</smiles> is A member of the class of psoralens that is xanthotoxin substituted by a hydroxy group at position 5. It has the role of metabolite . Its functional parent is methoxsalen . It is a conjugate acid of 5-hydroxyxanthotoxin(1-) . It is also related to or classified as psoralens .


The molecule <smiles>CN1c2ccccc2Sc2ccc(CC(O)=O)cc12</smiles> <smiles>CN1c2ccccc2Sc2ccc(CC(O)=O)cc12</smiles> is phenothiazine substituted at nitrogen by a methyl group and at C-2 by a carboxymethyl group. It has the role of non-steroidal anti-inflammatory drug . It has the role of drug allergen . Its functional parent is 10H-phenothiazine . It is also related to or classified as phenothiazines .


The molecule <smiles>[H][N+]([H])(CCS([O-])(=O)=O)CC(N)=O</smiles> <smiles>[H][N+]([H])(CCS([O-])(=O)=O)CC(N)=O</smiles> is 2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate.  It is also related to or classified as 1,1-diunsubstituted alkanesulfonate  . It is also related to or classified as ACES .


The molecule <smiles>[NH3+]C(CO)C(=O)NNCc1ccc(O)c(O)c1O</smiles> <smiles>[NH3+]C(CO)C(=O)NNCc1ccc(O)c(O)c1O</smiles> is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of benserazide . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Br-].O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O.O</smiles> <smiles>[Br-].O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O.O</smiles> is A hydrate that is the monohydrate form of tiotropium bromide. Used for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has the role of bronchodilator agent . It has the role of muscarinic antagonist . It is also related to or classified as hydrate .


The molecule <smiles>NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is A zwitterionic form of L-lombricine where the carboxy and phosphate groups are anionic and the amino and guanidino groups are cationic; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


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)CCCCCCC/C=C\\C/C=C\\CCCCCO)O</smiles> is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-18-hydroxyoctadecadienoic acid. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA(4-).


The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)NC(=S)N</smiles> is a substituted aniline that is thiourea in which one of the hydrogens has been replaced by a (p-aminophenyl)sulfonyl group. It has a role as an antibacterial drug and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is a sulfonamide antibiotic, a member of thioureas and a substituted aniline. It derives from a sulfanilamide.


The molecule <smiles>O=C/1N2[C@](OC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@H](O)CC2</smiles> <smiles>O=C/1N2[C@](OC)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@H](O)CC2</smiles> is (+/-)-8-hydroxy-brevianamide R. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C12=C(C=CC3=C1N=C(N3C)NOC(C)=O)N=CC=C2</smiles> <smiles>C12=C(C=CC3=C1N=C(N3C)NOC(C)=O)N=CC=C2</smiles> is an imidazoquinoline that is 3H-imidazo[4,5-f]quinoline substituted by a methyl group at position 3 and an acetoxyamino group at position 2. The active metabolite of the dietary carcinogen 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine (IQ). It has the role of carcinogenic agent . It has the role of human xenobiotic metabolite . It has the role of rat metabolite . It is also related to or classified as N-acetoxyarylamine  . It is also related to or classified as imidazoquinoline .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[NH2+]CCOP(=O)([O-])[O-]</smiles> is conjugate base of N-methylethanolamine phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-methylethanolamine phosphate.


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


The molecule <smiles>CSC1=NC2=CC=CC=C2S1</smiles> is an organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol. It has a role as an aryl hydrocarbon receptor agonist and a xenobiotic metabolite. It is a member of benzothiazoles and a methyl sulfide. It derives from a hydride of a benzothiazole.


The molecule <smiles>Cn1cnc2[nH]c(=O)[nH]c(=O)c12</smiles> <smiles>Cn1cnc2[nH]c(=O)[nH]c(=O)c12</smiles> is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . Its functional parent is 7H-xanthine . It is also related to or classified as oxopurine , purine alkaloid .


The molecule <smiles>[C@@H]1(O[C@@H]([C@@H](CC1)N)O[C@H]2[C@H](O)[C@H]([C@@H](C[C@@H]2N)N)O[C@H]3OC[C@]([C@@H]([C@H]3O)NC)(C)O)CNC.S(O)(=O)(=O)O</smiles> <smiles>[C@@H]1(O[C@@H]([C@@H](CC1)N)O[C@H]2[C@H](O)[C@H]([C@@H](C[C@@H]2N)N)O[C@H]3OC[C@]([C@@H]([C@H]3O)NC)(C)O)CNC.S(O)(=O)(=O)O</smiles> is micronomicin sulfate. Its functional parent is micronomicin . It is also related to or classified as aminoglycoside sulfate salt .


The molecule <smiles>O=C/1N2[C@](O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@@H]5O[C@@H]5C2</smiles> <smiles>O=C/1N2[C@](O)(C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)[C@@H]5O[C@@H]5C2</smiles> is (+/-)-7,8-epoxy-brevianamide Q. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)C\C(=C\C=C(\O)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)C\C(=C\C=C(\O)C(O)=O)C(O)=O</smiles> is the (2Z,4E)-stereoisomer of 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid. It is a conjugate acid of (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) . It is also related to or classified as 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid  .


The molecule <smiles>C=1(C2=C(C(=CC1C(=O)[O-])Cl)C[C@H](OC2=O)C)O</smiles> <smiles>C=1(C2=C(C(=CC1C(=O)[O-])Cl)C[C@H](OC2=O)C)O</smiles> is conjugate base of ochratoxin alpha; major species at pH 7.3. It is also related to or classified as organochlorine compound  . It is also related to or classified as isocoumarins , isochromanes .


The molecule <smiles>Oc1c(Br)cc(cc1Br)C([O-])=O</smiles> <smiles>Oc1c(Br)cc(cc1Br)C([O-])=O</smiles> is 3,5-dibromo-4-hydroxybenzoate. Its functional parent is benzoate . Its functional parent is 2,6-dibromophenol . It is also related to or classified as monohydroxybenzoate .


The molecule <smiles>C[C@](O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>C[C@](O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is dianion of 4-CDP-2-C-methyl-D-erythritol arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)C(OC2)O</smiles> <smiles>O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)[C@@H](O)C(OC2)O</smiles> is A glycosylxylose consisting of alpha-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is D-xylopyranose . It is also related to or classified as glycosylxylose .


The molecule <smiles>C[C@@H](CC/C=C(\\C)/C=O)/C=C/O</smiles> is an 8-oxocitronellyl enol in which the chiral centre has S configuration. It is an enantiomer of a (R)-8-oxocitronellyl enol.


The molecule <smiles>[O-]c1c[nH]c2ccccc2c1=O</smiles> <smiles>[O-]c1c[nH]c2ccccc2c1=O</smiles> is conjugate base of 3-hydroxyquinolin-4(1H)-one arising from deprotonation of the 3-hydroxy group; major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC</smiles> is a member of the class of furanocoumarins that is furo[3,2-g]chromen-7-one, bearing additional isopropyl and methoxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a furanocoumarin, an aromatic ether and a lactone.


The molecule <smiles>O=C(N[C@H]([C@H](O)[C@H](O)CCCCCCCCCCCCCC)CO)[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(N[C@H]([C@H](O)[C@H](O)CCCCCCCCCCCCCC)CO)[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCC</smiles> is (2S, 3S, 4R)-2-[(2'R)-2'-hydroxyhexacosanoylamino]-1, 3, 4-octadecanetriol. It is also related to or classified as N-acylphytosphingosine  .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(O[C@@H](CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)C</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(O[C@@H](CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)C</smiles> is Naringenin 5-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)NC(CCCNC(N)=O)C(O)=O</smiles> <smiles>CC(=O)NC(CCCNC(N)=O)C(O)=O</smiles> is an N-acetyl-amino acid that is the N(alpha)-acetyl derivative of citrulline. Its functional parent is citrulline . It is also related to or classified as N-acetyl-amino acid , monocarboxylic acid , ureas .


The molecule <smiles>C=1(C2=C(C(=CC1C(=O)O)Cl)C[C@H](OC2=O)C)O</smiles> <smiles>C=1(C2=C(C(=CC1C(=O)O)Cl)C[C@H](OC2=O)C)O</smiles> is A member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has the role of human xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of marine xenobiotic metabolite . It has the role of human urinary metabolite . It is a conjugate acid of ochratoxin alpha(1-) .  It is also related to or classified as phenols  . It is also related to or classified as organochlorine compound  . It is also related to or classified as benzoic acids , isocoumarins , isochromanes .


The molecule <smiles>COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O</smiles> is an organic heterotetracyclic compound that is alpha-peltatin in which the phenolic hydroxy group of the 4-hydroxy-3,5-dimethoxyphenyl substitutent had been converted into the corresponding methyl ether. It has a role as an antineoplastic agent and a plant metabolite. It is a furonaphthodioxole, a lignan, a member of phenols, a gamma-lactone and an organic heterotetracyclic compound. It derives from an alpha-peltatin.


The molecule <smiles>NC(CO)(CO)CO</smiles> <smiles>NC(CO)(CO)CO</smiles> is A primary amino compound that is tert-butylamine in which one hydrogen attached to each methyl group is replaced by a hydroxy group. A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 degreeC; pKa = 7.82 at 37 degreeC. It has the role of buffer . It is also related to or classified as triol , primary amino compound .


The molecule <smiles>CCS(=O)(=O)CCn1c(C)ncc1[N+]([O-])=O</smiles> <smiles>CCS(=O)(=O)CCn1c(C)ncc1[N+]([O-])=O</smiles> is 1H-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group.  It is used as an antiprotozoal, antibacterial agent. It has the role of antiamoebic agent . It has the role of antiparasitic agent . It has the role of antiprotozoal drug . It has the role of antibacterial drug . It is also related to or classified as imidazoles .


The molecule <smiles>CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O</smiles> <smiles>CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O</smiles> is A member of the class of benzamides obtained from formal condensation between the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid and the primary amino group of (1-ethylpyrrolidin-2-yl)methylamine. It has the role of antidepressant . It has the role of antipsychotic agent . It has the role of dopaminergic antagonist . It has the role of antiemetic .  It is also related to or classified as sulfonamide  . It is also related to or classified as benzamides , N-alkylpyrrolidine .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O</smiles> is the furanose form of D-tagatose 1,6-bisphosphate. It derives from a D-tagatofuranose. It is a conjugate acid of a D-tagatofuranose 1,6-bisphosphate(4-).


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](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino tetrasaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 2 of the central alpha-D-galactopyranosyl moiety has been glycosylated by an alpha-L-fucopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It derives from an alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-alpha-D-Galp.


The molecule <smiles>C[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O</smiles> is trianion arising from deprotonation of all three carboxylic acid groups of (2S,3S)-2-methylcitric acid. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>O=C1N([C@H](C(=O)O[C@H]([C@@H]([C@H](OC(=O)C)[C@H](C=C([C@H]([C@@H](C=C1)C)O)C)C)C)C)CC2=CC=CC=C2)C</smiles> <smiles>O=C1N([C@H](C(=O)O[C@H]([C@@H]([C@H](OC(=O)C)[C@H](C=C([C@H]([C@@H](C=C1)C)O)C)C)C)C)CC2=CC=CC=C2)C</smiles> is Torrubiellutin C. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O</smiles> <smiles>Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O</smiles> is A hydrochloride that is the monohydrochloride salt of benserazide. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide hydrochloride has no antiparkinson actions when given alone. It has the role of antiparkinson drug . It has the role of dopaminergic agent . It has the role of EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>OC(CCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCCC)O)O)=O</smiles> <smiles>OC(CCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCCC)O)O)=O</smiles> is A DiHETE that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has the role of human xenobiotic metabolite . It is a conjugate acid of 14(R),15(S)-DiHETE(1-) . It is also related to or classified as dihydroxyicosatetraenoic acid .