The molecule <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-40149. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCC(O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC(O)CCCCCCCCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 12. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .


The molecule <smiles>CC(C)C1=CC=C(C=C1)OCC(=O)NNC(=O)C2=NC=CN=C2</smiles> <smiles>CC(C)C1=CC=C(C=C1)OCC(=O)NNC(=O)C2=NC=CN=C2</smiles> is N'-[1-oxo-2-(4-propan-2-ylphenoxy)ethyl]-2-pyrazinecarbohydrazide. It is also related to or classified as carbohydrazide  . It is also related to or classified as pyrazines .


The molecule <smiles>C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](C[NH2+]C[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O</smiles> is an organic cation obtained by protonation of the secondary amino function of (R,S,S,S)-nebivolol. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R,S,S,S)-nebivolol. It is an enantiomer of a (S,R,R,R)-nebivolol(1+).


The molecule <smiles>C1=C(C=CC(=C1)[C@H](C(CC)CC)N2C=NC=N2)NC=3SC4=C(N3)C=CC=C4</smiles> <smiles>C1=C(C=CC(=C1)[C@H](C(CC)CC)N2C=NC=N2)NC=3SC4=C(N3)C=CC=C4</smiles> is an N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (S)-enantiomer of talarozole. The racemate is used for the treatment of keratinization disorders, psoriasis and acne. It is also related to or classified as N-{4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine  .


The molecule <smiles>CC(C(=O)O)OC(=O)CO</smiles> is a copolymer composed of 2-hydroxypropanoyl and 2-hydroxyacetyl units. It is a copolymer macromolecule and a polyester macromolecule.


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=C3C(=O)CCC=C3[C@]2([C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)O)O)O)O</smiles> is a C-glycosyl compound that is 1,8,10-trihydroxy-3-methylanthracen-9(10H)-one substituted by a 1-O-acetyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of anthracenes, a C-glycosyl compound and a polyphenol.


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)O)C)C)CO)OC(=O)C</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is an enone, an acetate ester, a diol, a cyclic terpene ketone and a pentacyclic triterpenoid.


The molecule <smiles>CC1=NC=C(C(=C1O)C=O)CO</smiles> is a pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6, a pyridinecarbaldehyde, a member of methylpyridines, a monohydroxypyridine and a hydroxymethylpyridine. It is a conjugate base of a pyridoxal(1+).


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)OCCCCCN</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)OCCCCCN</smiles> is A mannooligosaccharide derivative consisting of a D-mannosyl residue alpha-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6). It is also related to or classified as glycoside  . It is also related to or classified as mannooligosaccharide derivative .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>O=C1C(CCCCCCCCC(C1=O)(CCC(O)=O)CCC(O)=O)(CCC(O)=O)CCC(O)=O</smiles> <smiles>O=C1C(CCCCCCCCC(C1=O)(CCC(O)=O)CCC(O)=O)(CCC(O)=O)CCC(O)=O</smiles> is Plantaricin BN. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C</smiles> is 1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-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>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C82 mycolic acid having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate.


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


The molecule <smiles>CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O</smiles> is a pyranoindolizinoquinoline that is pyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by oxo groups at positions 3 and 14, and by an ethyl group and a hydroxy group at position 4 (the S enantiomer). It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a genotoxin and a plant metabolite. It is a pyranoindolizinoquinoline, a tertiary alcohol, a delta-lactone and a quinoline alkaloid.


The molecule <smiles>O\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12</smiles> <smiles>O\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12</smiles> is A member of the class of biindoles that is indirubin substituted at position 6 by a bromo group and in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as ketoxime  . It is also related to or classified as organobromine compound  . It is also related to or classified as oxindoles , biindole .


The molecule <smiles>CC1=CC(=O)C(=O)C=C1O</smiles> is a member of the class of monohydroxy-1,4-benzoquinones that is 2-hydroxy-1,4-benzoquinone carrying an additional methyl substituent at position 5. It is a conjugate acid of a 2-oxido-5-methylquinone.


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[H])O)O)O)C=3C(C4=C(OC3C5=CC=C(O)C=C5)C=C(O[C@@H]6O[C@H]([C@@H]([C@H]([C@H]6O)O)O)C)C=C4O)=O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[H])O)O)O)C=3C(C4=C(OC3C5=CC=C(O)C=C5)C=C(O[C@@H]6O[C@H]([C@@H]([C@H]([C@H]6O)O)O)C)C=C4O)=O</smiles> is A glycosyloxyflavone that is kaempferol having gentiobiosyl and alpha-L-rhamnosyl residues attached at positions O-3 and O-7 respectively. It has the role of plant metabolite . Its functional parent is kaempferol . It is also related to or classified as gentiobioside  .  It is also related to or classified as alpha-L-rhamnoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as polyphenol , dihydroxyflavone , disaccharide derivative .


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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O</smiles> is a luteolin glucosiduronic acid that consists of luteolin substituted by a beta-D-glucopyranosyluronic acid-(1->2)-beta-D-glucopyranosiduronic acid group at position 7 and a beta-D-glucopyranosyluronic acid group at position 4' via glycosidic linkages. It is a dihydroxyflavone and a luteolin O-glucuronoside. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate.


The molecule <smiles>C(C(CCCCCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>C(C(CCCCCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methyldodecanoic acid. It is a conjugate acid of 3-methyldodecanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as methyl-branched fatty acyl-CoA , medium-chain fatty acyl-CoA .


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


The molecule <smiles>C1=CC(=C(C=C1N)Cl)N</smiles> is a diamine that is 1,4-phenylenediamine substituted at position 2 by a chloro group. It has a role as a dye. It is a diamine and a member of monochlorobenzenes. It derives from a 1,4-phenylenediamine. It is a conjugate base of a 2-chloro-1,4-phenylenediaminium.


The molecule <smiles>CC(C)[C@H]([NH3+])C(O)=O</smiles> <smiles>CC(C)[C@H]([NH3+])C(O)=O</smiles> is the L-enantiomer of  valinium. It has the role of plant metabolite . It is a conjugate acid of L-valine . It is also related to or classified as valinium  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)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=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 4-fluoro-N-[(4S,7R,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]benzamide. 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(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)O)O</smiles> is a quercetin O-glucoside in which a glucofuranosyl residue is attached at position 3 of quercetin via a beta-glycosidic linkage. It has a role as a metabolite. It is a beta-D-glucoside, a quercetin O-glucoside, a monosaccharide derivative and a tetrahydroxyflavone.


The molecule <smiles>N[C@H](CCN[C@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@H](CCN[C@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O</smiles> is (R,R,R)-nicotianamine. Its functional parent is (R)-azetidine-2-carboxylic acid . It is also related to or classified as nicotianamine  .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N</smiles> is a nucleoside triphosphate analogue that is guanosine substituted at position 5' by a (beta,gamma-methylene)triphosphate group. It is a conjugate acid of a guanosine 5'-[beta,gamma-methylene]triphosphate(4-).


The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OCCCN</smiles> <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OCCCN</smiles> is A mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 3-aminopropyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-beta-D-mannosyl unit linked (1->6). It is also related to or classified as glycoside  . It is also related to or classified as mannooligosaccharide derivative .


The molecule <smiles>[K+].[K+].[K+].[K+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N</smiles> <smiles>[K+].[K+].[K+].[K+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N</smiles> is potassium hexacyanoferrate(4-). It is also related to or classified as potassium salt , hexacyanoferrate(4-) salt .


The molecule <smiles>CC1=CC(=NC=C1)C2=NC=CC(=C2)N=CC(=C(C)N)C</smiles> is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and 3-amino-2-methylbut-2-en-1-imino groups. It is a member of bipyridines, an imine and an enamine.


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)S(=O)(=O)CC(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)S(=O)(=O)CC(F)(F)F</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2,2,2-trifluoroethylsulfonyl)-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>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]</smiles> is a metalloprotoporphyrin in which the four pyrrole nitrogens of the protoporphyrin moiety are coordinated to iron. It is the most abundant of the heme compounds. It is a heme and a metalloprotoporphyrin.


The molecule <smiles>[H][C@]1(CCN1)C(O)=O</smiles> <smiles>[H][C@]1(CCN1)C(O)=O</smiles> is the (S)-enantiomer of azetidine-2-carboxylic acid. It is also related to or classified as azetidine-2-carboxylic acid  .


The molecule <smiles>CCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> <smiles>CCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6S,7S,8R)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl</smiles> <smiles>CCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl</smiles> is A tetrapeptide consisting of N-decanoyl-L-arginine, L-valine, L-lysine, and L-arginine joined in sequence by peptide linkages and in which the carboxy group at the C-terminus is substituted by a chloroacetyl group. It is a furin inhibitor that has antiviral activity against Chikungunya virus, Zika virus and Japanese encephalitis virus. It has the role of EC 3.4.21.75 (furin) inhibitor . It has the role of antiviral agent . It has the role of peptidomimetic . It is also related to or classified as organochlorine compound  . It is also related to or classified as tetrapeptide  .


The molecule <smiles>CCCCCN</smiles> is a primary aliphatic amine that is n-pentane in which a hydrogen of one of the methyl groups is replaced by an amino group. A water-soluble liquid with boiling point 104℃, it is a strong irritant.


The molecule <smiles>C[C@@H](CCC[C@@H](C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O)O</smiles> is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (1'S,5'S)-5'-hydroxyaverantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a metabolite. It is a conjugate base of a (1'S,5'S)-5'-hydroxyaverantin.


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OCCCN</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)OCCCN</smiles> is A mannooligosaccharide derivative consisting of a D-mannosyl residue alpha-linked to a 3-aminopropyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl unit linked (1->6). It is also related to or classified as glycoside  . It is also related to or classified as mannooligosaccharide derivative .


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)CC4CCCC4</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)CC4CCCC4</smiles> is N-[(4S,7R,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-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>CCCCCC(=O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O</smiles> is a member of the class of prostaglandins A obtained by oxidation of the 15-hydroxy group of prostaglandin A1 to the corresponding ketone. It has a role as an Escherichia coli metabolite and a human metabolite. It derives from a prostaglandin A1. It is a conjugate acid of a 15-dehydroprostaglandin A1(1-).


The molecule <smiles>[NH3+][C@@H](CCN[C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCN[C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O</smiles> is the tricarboxylic acid monoanion that is the conjugate base of (S,S,S)-nicotianamine, resulting from deprotonation of the central carboxy group and zwitterion formation of the other two. One of two major microspecies at physiological pH. It is also related to or classified as tricarboxylic acid monoanion .


The molecule <smiles>Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1</smiles> <smiles>Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1</smiles> is an azaspiro compound having a monofluoro-substituted chromane skeleton spiro-linked to an imidazolidinedione ring. It has the role of antioxidant . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor .   It is also related to or classified as organofluorine compound  . It is also related to or classified as chromanes , azaspiro compound , oxaspiro compound , imidazolidinone .


The molecule <smiles>[18OH2]</smiles> is a form of water consisting of two hydrogen atoms covalently bonded to an oxygen-18 atom. It is a water and an isotopically modified compound. It contains an oxygen-18 atom.


The molecule <smiles>S1C2C(CC=C(CCC=C(CC12)C)C)(C)C</smiles> <smiles>S1C2C(CC=C(CCC=C(CC12)C)C)(C)C</smiles> is 3,7,7,10-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene. It is also related to or classified as saturated organic heteromonocyclic parent , organosulfur heterocyclic compound .


The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a steroid acid anion that is the conjugate base of (25R)-Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25R)-Delta(4)-dafachronic acid.


The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\CCCCCCC(=O)O)O</smiles> is a hydroxyeicosatrienoic acid that consists of 8Z,11Z,13E-icosatrienoic acid bearing an additional 15-hydroxy substituent. It has a role as a metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O</smiles> <smiles>CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O</smiles> is an oxopurine that is uric acid in which the hydrogens at positions 1,3,7 and 9 are replaced by methyl groups. It is a purine alkaloid that is found in Chinese tea known as kucha (Camellia assamica var. kucha) and exhibits anti-inflammatory and analgesic properties. It has the role of analgesic . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . Its functional parent is 7,9-dihydro-1H-purine-2,6,8(3H)-trione . It is also related to or classified as oxopurine , purine alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCCCC/C=C/C(=O)O</smiles> is an icosenoic acid in which the double bond is at the 2-3 position and has E configuration. It is an icosenoic acid and an alpha,beta-unsaturated monocarboxylic acid.


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)CC3CC3</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)CC3CC3</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-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=C(CC(=O)O)C(=O)O</smiles> is a dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group. It has a role as a fungal metabolite and a human metabolite. It is a dicarboxylic acid and an olefinic compound. It derives from a succinic acid. It is a conjugate acid of an itaconate(2-).


The molecule <smiles>CC(C)CN(C[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C</smiles> <smiles>CC(C)CN(C[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C</smiles> is N-[[(2R,3R,4S)-1-acetyl-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-(2-methylpropyl)acetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@]2([C@]3([C@@]([C@@]4([C@](C[C@@H]([C@@H](C4)O)O)(C(C3)=O)[H])C)(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(CO)C)C)O)O)C)[H])C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@]([C@@]4([C@](C[C@@H]([C@@H](C4)O)O)(C(C3)=O)[H])C)(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(CO)C)C)O)O)C)[H])C)[H])[H])[H]</smiles> is A brassinosteroid that is castasterone carrying an additional hydroxy substituent at position 26. It has the role of plant metabolite . Its functional parent is castasterone .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as brassinosteroid , 26-hydroxy steroid , 2alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>CC1(C(N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)C3C=C4N3C(=O)N4[C@H]5C[C@@H]([C@H](O5)CO)O)N</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone.


The molecule <smiles>C(C(CCCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O</smiles> <smiles>C(C(CCCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methyldodecanoic acid. It is a conjugate acid of 2-hydroxy-3-methyldodecanoyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA , hydroxy fatty acyl-CoA , medium-chain fatty acyl-CoA .


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


The molecule <smiles>C1[C@]2([C@]3([C@@]([C@@]4([C@](CC([C@@H](C4)C)=O)(CC3)[H])C)(CC[C@@]2([C@H](C1)O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@]([C@@]4([C@](CC([C@@H](C4)C)=O)(CC3)[H])C)(CC[C@@]2([C@H](C1)O)C)[H])[H])[H]</smiles> is metholone. It has the role of antineoplastic agent . It has the role of anabolic agent . It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as anabolic androgenic steroid .


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


The molecule <smiles>C\\1=CC(=O)O/C1=C\\C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 5-oxofuran-2-ylidene group. It is a 2-oxo monocarboxylic acid and a butenolide. It derives from a pyruvic acid. It is a conjugate acid of a 2-oxo-3-(5-oxofuran-2-ylidene)propanoate.


The molecule <smiles>C1=CC=C(C=C1)C=C2C(=O)NC(=S)N2C(=O)C3=CC=C(C=C3)F</smiles> <smiles>C1=CC=C(C=C1)C=C2C(=O)NC(=S)N2C(=O)C3=CC=C(C=C3)F</smiles> is 1-[(4-fluorophenyl)-oxomethyl]-5-(phenylmethylene)-2-sulfanylidene-4-imidazolidinone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CS(=O)CCCCCCCC#N</smiles> is a member of the class of aliphatic nitriles that is octanenitrile in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is an aliphatic nitrile and a sulfoxide.


The molecule <smiles>CC(=CCC1=C(C(=C(C=C1OC)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4, methoxy group at positions 4' and 6' and a prenyl group at position 3'. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor. It is an aromatic ether, a member of chalcones and a polyphenol. It derives from a trans-chalcone. It is a conjugate acid of a 4'-O-methylxanthohumol(1-).


The molecule <smiles>ClC(Cl)(Cl)Cl</smiles> <smiles>ClC(Cl)(Cl)Cl</smiles> is A chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups. It has the role of hepatotoxic agent . It has the role of refrigerant .  It is also related to or classified as chlorocarbon  . It is also related to or classified as chloromethanes .


The molecule <smiles>COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5[C@H]6[C@H](O6)O[C@@H]5OC4=C1</smiles> is a member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin B1. It has a role as a xenobiotic metabolite. It is an aflatoxin, an aromatic ether, an aromatic ketone, an epoxide and a cyclic ketal. It derives from an aflatoxin B1.


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@@H](CCCCCCCCCCCCCC)O)=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@@H](CCCCCCCCCCCCCC)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 2-hydroxyhexadecanoyl-CoA  that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyhexadecanoic acid. Its functional parent is (R)-2-hydroxyhexadecanoic acid . It is a conjugate acid of (R)-2-hydroxyhexadecanoyl-CoA(4-) . It is also related to or classified as 2-hydroxyhexadecanoyl-CoA  .


The molecule <smiles>CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN4C=CC(=N)N4CCO)C(=O)O</smiles> is a cephalosporin compound having [2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. A 4th generation broad-spectrum cephalosporin. It is a member of 1,3-thiazoles, a member of pyrazoles and a cephalosporin.


The molecule <smiles>COCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O</smiles> <smiles>COCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O</smiles> is 2-[(3R,6aS,8R,10aS)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diglyceride with myristoyl and oleoyl as the two acyl groups. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride, a tetradecanoate ester and a diacylglycerol 32:1. It derives from an oleic acid.


The molecule <smiles>CC(=O)N[C@@H](CCCNC(N)=N)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CCCNC(N)=N)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy group of N(alpha)-acetyl-L-arginine; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CN=CC=C3)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)CC3=CN=CC=C3)C)OC)C</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-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>CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N</smiles> is a tetrahydrofuryl ester, a sulfonamide and a carbamate ester. It has a role as a HIV protease inhibitor and an antiviral drug.


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]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CO)NC(=O)C)O)O)O)NC(=O)C</smiles> is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion, a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of an alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate.


The molecule <smiles>CN(C[C@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> <smiles>CN(C[C@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CO)C)O)O)C)O)O)O)O</smiles> is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).


The molecule <smiles>CCCCCCCCCCCCCC/C=C/C(=O)O</smiles> is a heptadecenoic acid in which the olefinic double bond is at the 2-3 position. It is a heptadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>C(C(CCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>C(C(CCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylnonanoic acid. It is a conjugate acid of 3-methylnonanoyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA  . It is also related to or classified as methyl-branched fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@@H](O1)OC)O)O</smiles> is a methyl glycoside having beta-D-tyvelose as the glycoside component. It is a methyl glycoside and a monosaccharide derivative.


The molecule <smiles>COC(=O)C1CNCCC1O</smiles> is a piperidinecarboxylate ester that is the methyl ester of 4-hydroxypiperidine-3-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol.


The molecule <smiles>C[NH+](C)CC([O-])=O</smiles> <smiles>C[NH+](C)CC([O-])=O</smiles> is an amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of N,N-dimethylglycine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1CC2=CC=CC=C2C1</smiles> is an ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 (o)C) colourless liquid. It is a member of indanes and an ortho-fused bicyclic hydrocarbon.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CN(C(C)C)C(=O)C3=CC=CC=C3F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CN(C(C)C)C(=O)C3=CC=CC=C3F</smiles> is LSM-40161. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a monoalkyl phosphate that is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol in which the hydroxyl hydrogen is substituted by a phosphate group. It has a role as an environmental contaminant and a xenobiotic. It is a monoalkyl phosphate and an organofluorine compound.


The molecule <smiles>[K+].[K+].[K+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N</smiles> <smiles>[K+].[K+].[K+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N</smiles> is potassium hexacyanoferrate(3-). It is also related to or classified as potassium salt , hexacyanoferrate(3-) salt .


The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@]11C[C@@H](C(C)=CC1)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@@H](C)[C@]11C[C@@H](C(C)=CC1)C2(C)C</smiles> is A sesquiterpene that is cedrane which has a double bond between positions 8 and 9. It has the role of volatile oil component . It has the role of human urinary metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , bridged compound , carbotricyclic compound .


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)/C=C/SC)O</smiles> is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)acrylic acid. It is a conjugate acid of a 3-(methylthio)acryloyl-CoA(4-).


The molecule <smiles>C(=C/C=C(\C(=O)[O-])/C)/C([O-])=O</smiles> <smiles>C(=C/C=C(\C(=O)[O-])/C)/C([O-])=O</smiles> is 2-methyl-cis,cis-muconate. Its functional parent is cis,cis-muconate . It is also related to or classified as polyunsaturated dicarboxylic acid dianion  .


The molecule <smiles>CC1=CC(=NC=C1)C2=NC=CC(=C2)C=O</smiles> is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and formyl groups. It is a member of bipyridines and an arenecarbaldehyde.


The molecule <smiles>C1CC(=O)N(C1=O)OC(=O)CC2=CC(=C(C(=C2)I)O)[N+](=O)[O-]</smiles> is the ester formed between N-hydroxysuccinimide and (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid. It is a N-hydroxysuccinimide ester and a member of 2-nitrophenols. It contains a (4-hydroxy-3-iodo-5-nitrophenyl)acetyl group. It derives from a (4-hydroxy-3-iodo-5-nitrophenyl)acetic acid.


The molecule <smiles>CC1=C(O)C(=O)C2=C(C=C(O)C3=C2C(=O)C2=CC=CC(O)=C2C3=O)C1=O</smiles> <smiles>CC1=C(O)C(=O)C2=C(C=C(O)C3=C2C(=O)C2=CC=CC(O)=C2C3=O)C1=O</smiles> is A member of the class of tetraphenes that is 1,4,7,12-tetrahydrotetraphene substituted by oxo groups at positions 1, 4, 7, and 12, by hydroxy groups at positions 2, 6 and 8, and by a methyl group at position 3. It is a natural product found in Streptomyces antibioticus ATCC 11891 which exhibits cytotoxicity against A549 human lung cancer cells, HepG2 liver cancer cells, and MCF-7 breast cancer cells. It has the role of antineoplastic agent . It has the role of bacterial metabolite .  It is also related to or classified as phenols  . It is also related to or classified as p-quinones , angucycline antibiotic , tetraphenes .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)CCC(=O)NCCCOCCOCCOCCCN</smiles> is a seven-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine and D-leucine residues coupled in sequence, modified by insertion at the N-terminal position of the flexible and hydrophilic PEG chain 1,13-diamino-4,7,10-trioxatrideacne succinamic acid linker (Ttds).


The molecule <smiles>C[C@@H](CCC=C(C)C)CCO</smiles> is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3S-enantiomer). It is an enantiomer of a (R)-(+)-citronellol.


The molecule <smiles>[C@H](NC(=O)/C(/C1=CSC(=N1)N)=N\OC(C(=O)O)(C)C)([C@H](C)NS(O)(=O)=O)C(=O)NCCCC[C@@H](C(=O)O)N</smiles> <smiles>[C@H](NC(=O)/C(/C1=CSC(=N1)N)=N\OC(C(=O)O)(C)C)([C@H](C)NS(O)(=O)=O)C(=O)NCCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of aztreonam by the epsilon-amino group of the L-lysine molecule. Its functional parent is aztreonam . It is also related to or classified as L-lysine derivative .


The molecule <smiles>CN1C=CC=C1C(=O)NC(=O)COC(=O)C2=CC=CC=C2O</smiles> <smiles>CN1C=CC=C1C(=O)NC(=O)COC(=O)C2=CC=CC=C2O</smiles> is 2-hydroxybenzoic acid [2-[[(1-methyl-2-pyrrolyl)-oxomethyl]amino]-2-oxoethyl] ester. Its functional parent is salicylic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is A monocarboxylic acid anion that is the conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine arising from deprotonation of the carboxylic acid function of the alpha-N-acetylneuraminyl residue. It is also related to or classified as N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactoside(1-)  . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as anionic ganglioside .


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)CNC</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)CNC</smiles> is 1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphing-4-enine in which the double bond is trans. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a sphingosine(1+). It is an enantiomer of a L-erythro-sphingosine.


The molecule <smiles>CC(C)C(N)C(O)=O</smiles> <smiles>CC(C)C(N)C(O)=O</smiles> is A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. It has the role of plant metabolite . It has the role of Daphnia magna metabolite . It is a conjugate acid of valinate .  It is also related to or classified as alpha-amino acid  . It is also related to or classified as branched-chain amino acid .


The molecule <smiles>CCCC(C)C1(CC)C(=O)NC(=S)NC1=O</smiles> <smiles>CCCC(C)C1(CC)C(=O)NC(=S)NC1=O</smiles> is A barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has the role of anticonvulsant . It has the role of xenobiotic . It has the role of sedative . It has the role of intravenous anaesthetic . It has the role of environmental contaminant . It has the role of drug allergen . Its functional parent is 2-thiobarbituric acid . It is a conjugate acid of thiopental(1-) . It is also related to or classified as barbiturates  .


The molecule <smiles>CC(C)NC1=NC(=NC(=N1)OC)NC(C)C</smiles> is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which the one of the hydrogens of each amino group is substituted by an isopropyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine.


The molecule <smiles>Nc1ccc(cc1)-c1ccccc1</smiles> <smiles>Nc1ccc(cc1)-c1ccccc1</smiles> is an aminobiphenyl that is biphenyl substituted by an amino group at position 4. It has the role of carcinogenic agent . It is also related to or classified as aminobiphenyl .


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@@H]3CO</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6S,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)C)C6OC(C(O)C(O)C6O)COC(=O)/C=C/C7=CC=C(O)C=C7</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)C)C6OC(C(O)C(O)C6O)COC(=O)/C=C/C7=CC=C(O)C=C7</smiles> is Quercetin 3-(6'''-p-coumarylglucosyl)(1->2)-rhamnoside 7-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]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C)C5=CC(=C(C=C5)O)O)O)O)O)O</smiles> is a quercetin O-glucoside that is the 2''-acetyl derivative of petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, a quercetin O-glucoside, a trihydroxyflavone and an acetate ester. It derives from an alpha-L-rhamnopyranose and a petiolaroside.


The molecule <smiles>C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](OC3(C[C@H]2O)O[C@@H]4[C@H](O[C@H](C[C@]4(O3)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@]([C@H](O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C</smiles> is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and exhibits antibiotic properties. It has a role as a bacterial metabolite and an antimicrobial agent. It is an ortho ester, an oxaspiro compound, a cyclic acetal, a benzoate ester, an oligosaccharide derivative, a dichlorobenzene, a member of phenols and a tertiary alpha-hydroxy ketone.


The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC(CC2=CC=CC=C2)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O</smiles> <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC(CC2=CC=CC=C2)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin (penicillin G) by the epsilon-amino group of the L-lysine molecule. Its functional parent is benzylpenicillin . It is also related to or classified as L-lysine derivative .


The molecule <smiles>OC1C(C(O)=C(C1=O)C(=O)CCC(C)C)CC=C(C)C</smiles> <smiles>OC1C(C(O)=C(C1=O)C(=O)CCC(C)C)CC=C(C)C</smiles> is Prehumulinic acid. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)O)O)O)N)N)O</smiles> is a ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an amino group and hydrogen respectively. It is a ketoaldonic acid derivative and an amino sugar. It derives from a beta-neuraminic acid. It is a conjugate base of a legionaminate(1+).


The molecule <smiles>S1C2(C1CCC(=CCC(C=CC2)(C)C)C)C</smiles> <smiles>S1C2(C1CCC(=CCC(C=CC2)(C)C)C)C</smiles> is 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene. It is also related to or classified as saturated organic heteromonocyclic parent , organosulfur heterocyclic compound .


The molecule <smiles>C1CCC(=CC1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4)CN3C2=O)CO)C(=O)NCC5=CC=C(C=C5)F</smiles> <smiles>C1CCC(=CC1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4)CN3C2=O)CO)C(=O)NCC5=CC=C(C=C5)F</smiles> is LSM-13387. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is a sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a sphingomyelin 41:1 and a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine. It derives from a 15-methylhexadecasphing-4-enine and a tetracosanoic acid.


The molecule <smiles>COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C([C@@H]3O)C=CC5=C4C[C@@H](O5)C(=C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC</smiles> is an organic heteropentacyclic compound that is the 8'-O-beta-D-glucoside of dalcochinin. It has a role as a plant metabolite. It is a beta-D-glucoside, an organic heteropentacyclic compound, an aromatic ether, a secondary alcohol, an oxacycle and an olefinic compound.


The molecule <smiles>CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C4C(=C3C)C(=O)CC(O4)(C)C)C=O)O</smiles> is a member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, a Chaetomium metabolite and an antineoplastic agent. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound and a member of phenols.


The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O</smiles> <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of amoxicillin by the epsilon-amino group of the L-lysine molecule. Its functional parent is amoxicillin . It is also related to or classified as L-lysine derivative .


The molecule <smiles>CCCCCOC1=CC=CC=C1/C(=C\\SC)/N2C=CN=C2.Cl</smiles> is a hydrochloride resulting from the formal reaction of equimolar amounts of neticonazole and hydrogen chloride. An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan as an antifungal drug for the treatment of superficial skin infections. It has a role as an antifungal drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a hydrochloride, an imidazole antifungal drug and a conazole antifungal drug. It contains a neticonazole(1+).


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)CC4CCCC4</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)CC4CCCC4</smiles> is N-[(4S,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-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](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@H]7[C@@]6(CCC(=O)C7)C)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxodeoxycholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxodeoxycholoyl-CoA.


The molecule <smiles>C[C@H]1C/C=C/[C@@H]([C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O)O</smiles> is a macrolide that is a 14-memebered macrocycle fused to a 3-methoxyphenol ring. Isolated from Fungi and Cochliobolus lunatus, it exhibits antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent and a NF-kappaB inhibitor. It is a macrolide, a member of phenols, a secondary alcohol and an aromatic ether.


The molecule <smiles>CC(C)=C1CCC([C@]2(CCC([C@]3([H])CCC(C)=C3[C@]21[H])C)[H])C</smiles> <smiles>CC(C)=C1CCC([C@]2(CCC([C@]3([H])CCC(C)=C3[C@]21[H])C)[H])C</smiles> is A diterpene that is produced by a diterpene synthase from Catenulispora acidiphila. It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as organic tricyclic compound .


The molecule <smiles>[H]C(O)=N</smiles> <smiles>[H]C(O)=N</smiles> is A carboximidic acid that is  formic acid in which the carbonyl oxygen is replaced by an imino group. Its functional parent is formic acid . It is also related to or classified as carboximidic acid , one-carbon compound .


The molecule <smiles>CCCNC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> <smiles>CCCNC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> is (2S,3R)-2-(hydroxymethyl)-6-[oxo(3-pyridinyl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(C)C(C)O</smiles> is a secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group. It has a role as a plant metabolite, a biomarker and a human xenobiotic metabolite.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of an alpha-D-mannopyranosyl residue and two 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.


The molecule <smiles>N(C(=O)C=1C(=NOC1C)C2=C(C=CC=C2F)Cl)[C@@H]([C@@]3(N[C@H](C(S3)(C)C)C(O)=O)[H])C(=O)NCCCC[C@@H](C(=O)O)N</smiles> <smiles>N(C(=O)C=1C(=NOC1C)C2=C(C=CC=C2F)Cl)[C@@H]([C@@]3(N[C@H](C(S3)(C)C)C(O)=O)[H])C(=O)NCCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of flucloxacillin by the epsilon-amino group of the L-lysine molecule. Its functional parent is flucloxacillin . It is also related to or classified as L-lysine derivative .


The molecule <smiles>N[C@H](C(O)=O)CC1=CC(Cl)=C(C(Cl)=C1)OCC2=C3OC(C4=CC=CC=C4)=NC3=CC(N)=C2.Cl.Cl</smiles> <smiles>N[C@H](C(O)=O)CC1=CC(Cl)=C(C(Cl)=C1)OCC2=C3OC(C4=CC=CC=C4)=NC3=CC(N)=C2.Cl.Cl</smiles> is kYT 0353 is a potent and selective inhibitor of L-type amino acid transporter 1 (LAT1). It is also related to or classified as organic molecular entity .


The molecule <smiles>O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C=C3)=CC(O)=C(OC)C2)CO)C4OC(C(O)C4O)CO</smiles> <smiles>O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C=C3)=CC(O)=C(OC)C2)CO)C4OC(C(O)C4O)CO</smiles> is Isolariciresinol 9'-O-alpha-L-arabinofuranoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C[N+](=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1)C</smiles> is an organic cation that is phenothiazin-5-ium substituted by amino and dimethylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure A'.


The molecule <smiles>CC(C)[C@H](N)C([O-])=O</smiles> <smiles>CC(C)[C@H](N)C([O-])=O</smiles> is the L-enantiomer of valinate. It has the role of plant metabolite . It is also related to or classified as valinate  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F</smiles> <smiles>C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F</smiles> is 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O</smiles> is a dimethoxyflavone that is the 3,4'-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a quercetin.


The molecule <smiles>C1(Cl)=CC=CC(=C1NC2=CC=CC=C2CC(=O)O)Cl</smiles> <smiles>C1(Cl)=CC=CC(=C1NC2=CC=CC=C2CC(=O)O)Cl</smiles> is A monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of xenobiotic . It has the role of environmental contaminant . It has the role of drug allergen . Its functional parent is phenylacetic acid . Its functional parent is diphenylamine . It is a conjugate acid of diclofenac(1-) . It is also related to or classified as dichlorobenzene  . It is also related to or classified as monocarboxylic acid , amino acid , aromatic amine , secondary amino compound .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(C3OC=4C(CC3O)=C(O)C=C(O)C4)C=CC2O)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(C3OC=4C(CC3O)=C(O)C=C(O)C4)C=CC2O)CO</smiles> is Catechin 3'-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]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC=O</smiles> is a dTDP-sugar having 4-formamido-4,6-dideoxy-alpha-D-glucose as the sugar component. It derives from a dTDP-alpha-D-glucose. It is a conjugate acid of a dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose(2-).


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-40164. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-monophosphate. It is a conjugate acid of a uridine 5'-monophosphate(2-).


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)[O-]</smiles> is a flavonoid oxoanion that is the conjugate base of luteolin, arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of a luteolin.


The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=CC=C2)NC(N3CC(NC(C3=O)=O)CC)=O)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O</smiles> <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=CC=C2)NC(N3CC(NC(C3=O)=O)CC)=O)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of piperacillin by the epsilon-amino group of the L-lysine molecule. Its functional parent is piperacillin . It is also related to or classified as L-lysine derivative .


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


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=CC=CC=C3F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C</smiles> is N-[(4R,7R,8S)-5-[(2-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=C1CC1CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. The phytotoxin known as hypoglycin A is a mixture of the diastereoisomers that have L configuration at the amino-bearing carbon. It is a non-proteinogenic alpha-amino acid, a member of cyclopropanes and an olefinic compound.


The molecule <smiles>C1=C(C=CC(=C1)C(C(CC)CC)N2C=NC=N2)NC=3SC4=C(N3)C=CC=C4</smiles> <smiles>C1=C(C=CC(=C1)C(C(CC)CC)N2C=NC=N2)NC=3SC4=C(N3)C=CC=C4</smiles> is A member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which one of the amino hydrogens is replaced by a 4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl group. It is also related to or classified as aromatic amine , triazoles , benzothiazoles , secondary amino compound .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=C(NC5=O)N)CO)O)O</smiles> is a (3'->5')-dinucleotide composed from guanosine and cytidine units. It is a guanyl ribonucleotide and a (3'->5')-dinucleotide. It is a conjugate acid of a guanylyl-(3'->5')-cytidine(1-).


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


The molecule <smiles>C1C[C@H](N(C1)C(=O)CNC(=O)[C@H](CC(=O)O)N)C(=O)O</smiles> is a tripeptide composed of L-aspartic acid, glycine, and L-proline units joined in sequence. It derives from a L-aspartic acid, a glycine and a L-proline.


The molecule <smiles>C(C(CCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O</smiles> <smiles>C(C(CCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylnonanoic acid. It is a conjugate acid of 2-hydroxy-3-methylnonanoyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA , hydroxy fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3</smiles> is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1 and two hydroxy substituents at positions 7 and 8. It is a benzazepine, a member of catechols and a secondary amino compound.


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS/C(=N\O)/CC1=CC=CC=C1)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS/C(=N\O)/CC1=CC=CC=C1)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-phenylacetohydroximate. Major microspecies at pH 7.3. It is also related to or classified as S-substituted glutathione(1-)  .


The molecule <smiles>CC(=O)NCC(=O)NC</smiles> is an amino acid amide that is methylglycinamide with an acetyl group substituent on the amino group. It is an amino acid amide and a glycine derivative. It derives from a glycinamide.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(C(O)CC3=C(O)C2)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(C(O)CC3=C(O)C2)C4=CC(O)=C(O)C=C4)CO</smiles> is Catechin 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC1CC2C3C([C@@]4(C(=CC3)CC(O)CC4)C)CC[C@@]2(C1=O)C</smiles> <smiles>OC1CC2C3C([C@@]4(C(=CC3)CC(O)CC4)C)CC[C@@]2(C1=O)C</smiles> is 16a-Hydroxydehydroisoandrosterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4</smiles> is [(8R,9S,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-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>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H](OC([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)O)CO)O)O</smiles> is an amino trisaccharide that is D-mannopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Manp, a N-acetyl-beta-D-glucosamine and a D-mannopyranose.


The molecule <smiles>C(C(CCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O</smiles> <smiles>C(C(CCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylundecanoic acid. It is a conjugate acid of 2-hydroxy-3-methylundecanoyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA , hydroxy fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-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>CS(=O)(=O)C1=C(C=C(C(=C1)Cl)C2=CC(=C(C=C2Cl)S(=O)(=O)C)Cl)Cl</smiles> is an member of the class of biphenyls that is 2,2',5,5'-tetrachlorobiphenyl in which the 4 and 4' positions are substituted by methylsulfonyl groups. It is a sulfone, a member of biphenyls and a dichlorobenzene. It derives from a 2,2',5,5'-tetrachlorobiphenyl.


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


The molecule <smiles>CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4(C2=O)O7)COC6=O)C</smiles> is a diterpene triepoxide that is triptobenzene K in which the acylhydroquinone moiety has undergone oxidation to the corresponding triepoxyketone derivative. It has been isolated from the roots of Tripterygium wilfordii. It has a role as an antineoplastic agent, an anti-inflammatory agent and an immunosuppressive agent. It is a cyclic ketone, an organic heteroheptacyclic compound, a diterpene triepoxide and a butenolide.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC([C@@H](CO)O)[C@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->3) to D-ribitol. It has a role as a hapten. It is a glycoside and a trisaccharide. It derives from a ribitol.


The molecule <smiles>C=1C=C(O[13CH3])C=CC1NC(C)=O</smiles> <smiles>C=1C=C(O[13CH3])C=CC1NC(C)=O</smiles> is A (13)C-modified compound that is methacetin which has (13)C as the predominant isotope of the methoxy carbon. In normal subjects, methacetin is rapidly metabolised in the liver, being dealkylated by hepatic CYP1A2 to give paracetamol (acetaminophen); the methyl of the methoxy group is eliminated as CO2. Administering methacetin-(methoxy-(13)C) to a patient enables the liver (cytochrome P-450 1A2) function to be determined quickly and precisely by measuring the (13)CO2 in the breath (e.g. by isotope-selective non-dispersive infrared spectrometry (NDIRS)). It has the role of diagnostic agent . It has the role of isotopic tracer . It is also related to or classified as (13)C-modified compound , acetamides , aromatic ether .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-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>C1(C(/C=C/C2=CC=C(C=C2)O)=O)=CC=CC=C1O</smiles> <smiles>C1(C(/C=C/C2=CC=C(C=C2)O)=O)=CC=CC=C1O</smiles> is A member of the class of chalcones that is trans-chalcone hydroxylated at C-2' and C-4. It is also related to or classified as trans-chalcone  .


The molecule <smiles>C1CN(CCN1C[C@@H](CO)O)C2=CC=CC=C2</smiles> is a member of the class of N-arylpiperazines that is N-phenylpiperazine in which the amino hydrogen is replaced by a 2,3-dihydroxypropyl group (the S-enantiomer). A peripherally acting antitussive drug that is used as an alternative to opioids. It has a role as an antitussive. It is a N-alkylpiperazine, a N-arylpiperazine and a secondary alcohol.


The molecule <smiles>O[C@H]1[C@]2([C@]([C@]3([C@](C1)([C@H](CC3)C(O)=O)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]</smiles> <smiles>O[C@H]1[C@]2([C@]([C@]3([C@](C1)([C@H](CC3)C(O)=O)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]</smiles> is 11b-Hydroxyprogesterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C(=O)(OC)C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO</smiles> <smiles>C(=O)(OC)C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO</smiles> is A methyl ester derived from tuberonic acid. It has the role of plant metabolite . Its functional parent is tuberonic acid . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as methyl ester  . It is also related to or classified as cyclopentanones .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC=O)O</smiles> is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopropanoic acid. It derives from a 3-oxopropanoic acid. It is a conjugate acid of a 3-oxopropanoyl-CoA(4-).


The molecule <smiles>CN1C(=NC=N1)[C@@H]2[C@H](NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F</smiles> <smiles>CN1C(=NC=N1)[C@@H]2[C@H](NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F</smiles> is talazoparib is an orally available small molecule inhibitor of the DNA repair enzyme poly ADP-ribose polymerase (PARP) which is used as an antineoplastic agent in the treatment of selected cases of breast cancer. Talazoparib is associated with a moderate rate of serum aminotransferase elevations during therapy and is suspected to cause rare instances of clinically apparent acute liver injury. It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1N(C(C(=O)N(C1=C)C(=O)/C=C/C=C/C=C/C=C\CNC(=O)C(C(O)/C(=C\C=C/C=C/CC=2OC=NC2)/C)(C)C)C(OC)C)C</smiles> <smiles>O=C1N(C(C(=O)N(C1=C)C(=O)/C=C/C=C/C=C/C=C\CNC(=O)C(C(O)/C(=C\C=C/C=C/CC=2OC=NC2)/C)(C)C)C(OC)C)C</smiles> is Neocurromycin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CCNCCCCN)CN</smiles> is a polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions. It is a triamine and a polyazaalkane. It is a conjugate base of a sym-homospermidinium(3+).


The molecule <smiles>CCCCNC=O</smiles> is a member of the class of formamides that is formamide substituted by a butyl group at the N atom. It has a role as a human metabolite. It derives from a formamide.


The molecule <smiles>CC1=NC=C(C(=N1)N)CNC=O</smiles> is a member of the class of aminopyrimidine with the amino group at position 4 with additional methyl and formamidomethyl substituents at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite. It is an aminopyrimidine and a member of formamides.


The molecule <smiles>C=1C=C(OC)C=CC1NC(C)=O</smiles> <smiles>C=1C=C(OC)C=CC1NC(C)=O</smiles> is A member of the class of acetamides that is paracetamol in which the hydrogen of phenolic hydroxy group has been replaced by a methyl group. Its functional parent is paracetamol . Its functional parent is p-anisidine . It is also related to or classified as acetamides , aromatic ether .


The molecule <smiles>[Co]</smiles> is a cobalt group element atom that has atomic number 27. It has a role as a micronutrient. It is a cobalt group element atom and a metal allergen.


The molecule <smiles>[NH3+][C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O</smiles> is an amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH. It has the role of plant metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C(CC(=O)OP(=O)(O)O)[C@@H](C(=O)O)N</smiles> is a gamma-glutamyl phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a L-gamma-glutamyl phosphate(2-). It is an enantiomer of a D-gamma-glutamyl phosphate.


The molecule <smiles>C[S+](C)CC[C@H](N)C([O-])=O</smiles> <smiles>C[S+](C)CC[C@H](N)C([O-])=O</smiles> is A sulfonium betaine that is a conjugate base of S-methyl-L-methionine obtained by the deprotonation of the carboxy group. Its functional parent is L-methioninate . It is also related to or classified as methyl-L-methionine , sulfonium betaine .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](CC(O[C@@H]8[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)O)CO)O)O</smiles> is a branched amino octasaccharide consisting of a linear hexasaccharide chain of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 mutant of the core oligosaccharide of Neisseria meningitidis.


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a monomethoxyflavone that is quercetin methylated at position 7. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin.


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).


The molecule <smiles>C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2</smiles> <smiles>C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2</smiles> is (4S,7R)-4,7-bis(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of novobiocic acid. It is also related to or classified as organic anion .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CCOCC4)CO</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CCOCC4)CO</smiles> is (2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C3=NC4=CC=CC=C4S3</smiles> is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzothiazol-2-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent.


The molecule <smiles>C1=CC=C2C(=C1)C=NN=C2NN.Cl</smiles> is the hydrochloride salt of hydralazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has a role as a vasodilator agent and an antihypertensive agent. It contains a hydralazine.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OC)O</smiles> is a cinnamate ester that is the methyl ester of ferulic acid. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a cinnamate ester, a methyl ester and a member of guaiacols. It derives from a ferulic acid.


The molecule <smiles>C=CCC(=O)O</smiles> is that isomer of butenoic acid having the double bond at position C-3. It is a conjugate acid of a but-3-enoate.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[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)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)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-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C=C/CCCCCCCCC(=O)[O-]</smiles> is an octadecadienoate that is the conjugate base of dihomolinoleic acid. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a dihomolinoleic acid.


The molecule <smiles>CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl groups (the 3S,6S-diastereomer).


The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C</smiles> is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a quinolinium ion.


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CO)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at 3beta and 27-positions and a carboxy group at position 28. It is a pentacyclic triterpenoid, a monocarboxylic acid and a diol. It derives from a hydride of an oleanane.


The molecule <smiles>C[S+](C)CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>C[S+](C)CC[C@H]([NH3+])C([O-])=O</smiles> is A sulfonium compound that is a tautomer of S-methyl-L-methionine, arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as sulfonium compound .


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


The molecule <smiles>CC1=C(OC(=O)C(=C1OC)OC)C/C=C(\\C)/CCCCCCC2=CC=CC=C2</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a polyketide, a member of 2-pyranones and an ether.


The molecule <smiles>CCCC(=O)CC(O)=O</smiles> <smiles>CCCC(=O)CC(O)=O</smiles> is 3-oxohexanoic acid. Its functional parent is hexanoic acid . It is also related to or classified as 3-oxo monocarboxylic acid .


The molecule <smiles>CC(=NNC(=O)C1=CC=NC=C1)C2=CC=CS2</smiles> <smiles>CC(=NNC(=O)C1=CC=NC=C1)C2=CC=CS2</smiles> is N-(1-thiophen-2-ylethylideneamino)-4-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O)O</smiles> is a disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a glycosylglucose. It derives from a D-glucopyranose.


The molecule <smiles>C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O</smiles> <smiles>C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O</smiles> is A pyrimidine 5'-deoxyribonucleoside that is 5-fluorouridine in which the hydroxy group at the 5' position is replaced by a hydrogen. It is an  oral prodrug of the antineoplastic agent 5-fluorouracil. Designed to circumvent the rapid degradation of 5-fluorouracil by dihydropyrimidine dehydrogenase in the gut wall, it is converted into 5-fluorouracil in the presence of pyrimidine nucleoside phosphorylase. It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of prodrug . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrimidine 5'-deoxyribonucleoside .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C4CCC4)C(=O)CN(C)C)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C4CCC4)C(=O)CN(C)C)CO</smiles> is LSM-40166. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=C(C=C(C(=C1I)O)I)CC(C(=O)NC(CC2=CC(=C(C(=C2)I)O)I)C(=O)NC(CC3=CC(=C(C(=C3)I)O)I)C(=O)O)N</smiles> is a tripeptide consisting of three tyrosine residues each of which is substituted at the 3- and 5-positions by iodine. It is a tripeptide and an organoiodine compound.


The molecule <smiles>CN1C2=CC=CC=C2N3C1=NC(=C3C(=O)/C=C/C4=C(C(=CC=C4)OC)OC)C5=CC=CC=C5</smiles> is an organic heterotricyclic compound that is 9H-imidazo[1,2-a]benzimidazole which is substituted at positions 2, 3, and 9 by phenyl, 2,3-dimethoxycinnamoyl, and methyl groups, respectively. It is a potent activator of osteoblast differentiation. It has a role as an osteogenesis regulator. It is a benzenoid aromatic compound, an organic heterotricyclic compound and an aromatic ether.


The molecule <smiles>OC(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(OC)C=C1</smiles> <smiles>OC(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(OC)C=C1</smiles> is Methyl-10-gingerol.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , beta-hydroxy ketone .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>CC1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having dihydrothymine as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dTMP.


The molecule <smiles>COC1=C(OC)C2=C(C=C1)C(=O)C1=C(C=CC(\C=C(\C)CC(N)=O)=C1O)C2=O</smiles> <smiles>COC1=C(OC)C2=C(C=C1)C(=O)C1=C(C=CC(\C=C(\C)CC(N)=O)=C1O)C2=O</smiles> is A monohydroxyanthraquinone that is anthraquinone in which the hydrogen atoms at positions 1, 2, 5 and 6 are replaced hydroxy, 3-methylbut-3-enamidyl, methoxy and methoxy groups, respectively. It is a natural product isolated from Streptomyces sp. SN-593, and shows moderate cytotoxicity against HL-60 and NRK cells. It has the role of antineoplastic agent . It has the role of bacterial metabolite . Its functional parent is kinanthraquinone B . It is also related to or classified as primary carboxamide  .    It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , monohydroxyanthraquinone , olefinic compound .


The molecule <smiles>C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O</smiles> is a dicarboxylic acid comprising 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene having carboxy groups placed at the 3- and 5-positions. It is a dicarboxylic acid and a bridged compound. It is a conjugate acid of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate.


The molecule <smiles>C[N+](C)(C)CCCC(=O)OC.[Cl-]</smiles> is the chloride salt of carpronium. It is a hair growth stimulant used for the treatment of alopecia. It has a role as a muscarinic agonist and a vasodilator agent. It is a chloride salt, a quaternary ammonium salt and a methyl ester. It contains a carpronium.


The molecule <smiles>[H][C@@]12CCCN1C(=O)C1=C(N[C@@]2([H])C2=CNC3=CC=CC=C23)C(O)=CC=C1</smiles> <smiles>[H][C@@]12CCCN1C(=O)C1=C(N[C@@]2([H])C2=CNC3=CC=CC=C23)C(O)=CC=C1</smiles> is A pyrrolobenzodiazepine that is (11aS)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine substituted by an oxo group at position 5, by a hydroxy group at position 9, and by a 1H-indol-3-yl group at position 11S. It is a natural product discovered in Klebsiella oxytoca which is the causative toxin in antibiotic associated hemorrhagic colitis. It exhibits a microtubule-stabilizing activity that leads to mitotic arrest in the host cells. It has the role of toxin . It has the role of microtubule-stabilising agent . It has the role of bacterial metabolite .   It is also related to or classified as phenols  . It is also related to or classified as pyrrolobenzodiazepine , indoles , indole alkaloid .


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C</smiles> is an ergostanoid that is ergosta-1,4,24(28)-triene substituted by an oxo group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite. It is an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z,12Z-octadecadienoyl (linoleoyl). It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol (16:0/18:2). It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol(1-).


The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O</smiles> is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).


The molecule <smiles>O=C(O)C1=C(NC(=O)/C=C/C2=CC=C(C=C2)CCCCC)C=CC=C1</smiles> <smiles>O=C(O)C1=C(NC(=O)/C=C/C2=CC=C(C=C2)CCCCC)C=CC=C1</smiles> is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 4-pentylcinnamoyl group. It is a transient receptor potential (TRP) channel blocker and phospholipase A2 (PLA2) inhibitor. It has the role of TRP channel blocker . It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides , amidobenzoic acid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[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)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10R)-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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8S)-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]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has a role as a fundamental metabolite. It is a conjugate base of an aspartic acid. It is a conjugate acid of an aspartate(2-).


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(O)C3OC)C4=CC(OC)=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(O)C3OC)C4=CC(OC)=C(O)C=C4)CO</smiles> is Limocitrol 3-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]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O</smiles> is a berberine alkaloid isolated from Corydalis saxicola. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound and a berberine alkaloid.


The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCCCC([O-])=O</smiles> <smiles>[H]C(CCCCCC)=C([H])CCCCCCCC([O-])=O</smiles> is A long-chain unsaturated fatty acid anion that is the conjugate base of hexadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexadecenoate  .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as unsaturated fatty acid anion .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC=C(O)C=C5)C)C6OC(C(O)C(O)C6O)COC(=O)/C=C/C7=CC=C(O)C=C7</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC=C(O)C=C5)C)C6OC(C(O)C(O)C6O)COC(=O)/C=C/C7=CC=C(O)C=C7</smiles> is Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)O</smiles> is an oxooctadecadienoic acid that consists of (10E,12Z)-octadecadienoic acid with the oxo substituent located at position 9. It has a role as a metabolite. It is an oxooctadecadienoic acid and an enone. It derives from a 9-HODE. It is a conjugate acid of a 9-oxo-ODE(1-).


The molecule <smiles>CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C</smiles> is an enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine units. It has a role as an antimicrobial agent.


The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\C(=O)[H])\C)\C)=C(C)C(CC1)=O</smiles> <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\C(=O)[H])\C)\C)=C(C)C(CC1)=O</smiles> is A retinoid that is all-trans-retinal carrying an oxo substituent at position 4 on the cyclohexenyl ring. It has the role of mouse metabolite . Its functional parent is all-trans-retinal . It is also related to or classified as retinoid  . It is also related to or classified as enal  . It is also related to or classified as enone  .


The molecule <smiles>[O-][As](=O)([O-])[O-]</smiles> is an arsenate ion resulting from the removal of three protons from arsenic acid. It is a conjugate base of an arsenate(2-).


The molecule <smiles>[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C.C(C)([NH3+])C</smiles> <smiles>[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C.C(C)([NH3+])C</smiles> is an organoammonium salt resulting from the formal reaction of the carboxy group of (S)-imazapyr with isopropylamine. It is also related to or classified as organoammonium salt .


The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-13384. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]([C@H](C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)[C@@H](C4=CC5=C(C=C4)OCO5)O</smiles> is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.


The molecule <smiles>[C@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C.C(C)([NH3+])C</smiles> <smiles>[C@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C.C(C)([NH3+])C</smiles> is an  organoammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapyr with isopropylamine. It is also related to or classified as organoammonium salt .


The molecule <smiles>CCCCCCCCC/C=C(/C(=O)O)\\O</smiles> is a hydroxy monounsaturated fatty acid that is dodec-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. A minor tautomer of 2-oxododecanoic acid. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a 2-hydroxydodec-2-enoate. It is a tautomer of a 2-oxododecanoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\C(=O)[H])\C)\C)=C(C)C(CC1)O</smiles> <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\C(=O)[H])\C)\C)=C(C)C(CC1)O</smiles> is A retinoid that is all-trans-retinal carrying a hydroxy substituent at position 4 on the cyclohexenyl ring. It has the role of marine metabolite . Its functional parent is all-trans-retinal . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as retinoid  . It is also related to or classified as enal  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3</smiles> is 2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC(=O)C1=C(C(=C(C=C1O)O)Cl)[O-]</smiles> is a phenolate anion resulting from the removal of a proton from the phenolic hydroxy group of (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. It is the major species at pH 7.3. It is a conjugate base of a (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one.