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


The molecule <smiles>O=C(NCC[NH3+])C[C@](CC(=O)NC[C@@H](C([O-])=O)[NH3+])(C([O-])=O)O</smiles> <smiles>O=C(NCC[NH3+])C[C@](CC(=O)NC[C@@H](C([O-])=O)[NH3+])(C([O-])=O)O</smiles> is the stereoconfiguration is based on CHEBI:134612, pmid:20810662. Its functional parent is staphyloferrin B(2-) . It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21</smiles> is A  steroid glucosiduronic acid that is the 3-beta-D-glucuronide of estriol; a steroid hormone ligand recognised by the monoclonal antibody 4155. It has the role of estrogen . It has the role of epitope . Its functional parent is estriol . It is a conjugate acid of estriol 3-O-(beta-D-glucuronide)(1-) . It is also related to or classified as 16alpha-hydroxy steroid  .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as steroid glucosiduronic acid .


The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO</smiles> <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO</smiles> is LSM-39135. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]1C(=O)[C@@H](CC(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</smiles> is a dTDP-sugar having 4-dehydro-2,6-dideoxy-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and tetracosanoyl respectively. It derives from a tetracosanoic acid and an oleic acid.


The molecule <smiles>C=1C=C(C=CC1N)/N=N/C2=CC=C(C=C2)N(CCO)CCO</smiles> <smiles>C=1C=C(C=CC1N)/N=N/C2=CC=C(C=C2)N(CCO)CCO</smiles> is Disperse Black 9. It has the role of dye . It is also related to or classified as organic molecular entity .


The molecule <smiles>CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1</smiles> <smiles>CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1</smiles> is A benzamide obtained by the formal condensation of the carboxy group of 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid with the anilino group of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline. It is a multi-target tyrosine kinase inhibitor that targets ABL, SRC, FGFR, and others and was designed to overcome the resistance of BCR-ABL mutation to imatinib, in particular the gatekeeper mutation ABL(T315I). It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor .    It is also related to or classified as acetylenic compound  . It is also related to or classified as benzamides , N-methylpiperazine , imidazopyridazine , (trifluoromethyl)benzenes .


The molecule <smiles>C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> <smiles>C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> is A member of the class of indanones that is 5,6-dimethoxyindan-1-one which is substituted at position 2 by an (N-benzylpiperidin-4-yl)methyl group. It is also related to or classified as indanones , piperidines , aromatic ether .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(NCC[NH3+])C[C@](CC(=O)[O-])(C([O-])=O)O</smiles> <smiles>O=C(NCC[NH3+])C[C@](CC(=O)[O-])(C([O-])=O)O</smiles> is the stereoconfiguration is based on CHEBI:134612, pmid:20810662. It is also related to or classified as organic molecular entity .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)[C@@H](C5)O)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)[C@@H](C5)O)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucuronide anion that is the conjugate base of estriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


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)CC3=CC=CC=N3</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)CC3=CC=CC=N3</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C1(C(O)C(OC2=C(C(O)=C(C(=C2)C)C(OC)=O)C)=C(C(=O)C1O)C)C)C</smiles> <smiles>O(C1(C(O)C(OC2=C(C(O)=C(C(=C2)C)C(OC)=O)C)=C(C(=O)C1O)C)C)C</smiles> is Methyl 4-(4,6-dihydroxy-5-methoxy-2,5-dimethyl-3-oxocyclohexen-1-yl)oxy-2-hydroxy-3,6-dimethylbenzoate. 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>C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H]2C)C3=CC=C(C=C3)O</smiles> is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a methyl group at position 3, a prop-1-en-1-yl group at position 5 and a 4-hydroxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of phenols.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](O2)COP(=O)(O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O[C@H]7C[C@H](N8C=C(C(=O)N(C8=O)CCSSCCN9C(=O)C(=CN(C9=O)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@H](N2C=C(C(=O)N(C2=O)CCSSCCN2C(=O)C(=CN(C2=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O3)O)N2C=C(C(=O)NC2=O)C)O)N2C=NC3=C(N=CN=C32)N)O)N2C=NC3=C(N=CN=C32)N)O)N2C=NC3=C2N=C(NC3=O)N)O)N2C=CC(=NC2=O)N)O)N2C=NC3=C2N=C(NC3=O)N)O)O)C)C)O[C@@H]1CO)O)N1C=CC(=NC1=O)N)O)N1C=NC2=C1N=C(NC2=O)N)O)N1C=CC(=NC1=O)N)O)N1C=C(C(=O)NC1=O)C)O)N1C=C(C(=O)NC1=O)C)O)N1C=NC2=C(N=CN=C21)N)O)N1C=NC2=C(N=CN=C21)N)O)N1C=NC2=C1N=C(NC2=O)N)O)N1C=CC(=NC1=O)N)O)N1C=NC2=C1N=C(NC2=O)N)O)O)C)C)O[C@@H]7CO)O)N1C=CC(=NC1=O)N)O)N1C=NC2=C1N=C(NC2=O)N)O)N1C=CC(=NC1=O)N)O</smiles> is a cyclic oligonucleotide consisting of TGCGAATTCGCT and TGCGAATTCGCT strands of DNA linked by hydrogen bonding between the base pairs and also covalently via two disulfanediyldiethane-1,2-diyl linkages between the N-3 atoms of the terminal thymidine residues.


The molecule <smiles>O=C(NC[C@H]([NH3+])C(=O)[O-])C[C@](CC(=O)[O-])(C([O-])=O)O</smiles> <smiles>O=C(NC[C@H]([NH3+])C(=O)[O-])C[C@](CC(=O)[O-])(C([O-])=O)O</smiles> is the stereoconfiguration is based on CHEBI:134612, pmid:20810662. Its functional parent is 3-amino-L-alanine . Its functional parent is citric acid . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 17alpha-estradiol in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. Its functional parent is 17alpha-estradiol . It is a conjugate acid of 17alpha-estradiol 17-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as phenols  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 3-hydroxy steroid .


The molecule <smiles>C[C@@H](CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE having a (19S)-hydroxy group and all-cis double bonds at positions 5, 8, 11 and 14. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O</smiles> is a maltose phosphate having a single monophosphate group placed at position 6'. It is a conjugate acid of a maltose 6'-phosphate(2-).


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


The molecule <smiles>C=1(N=CNC1)C[C@H](C(=O)[O-])[NH3+]</smiles> <smiles>C=1(N=CNC1)C[C@H](C(=O)[O-])[NH3+]</smiles> is A polar amino acid zwitterion restulting from the transfer of a proton from the carboxy group to the alpha-amino group of D-histidine. The major species at pH 7.3. It is also related to or classified as polar amino acid zwitterion  .


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


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 17alpha-estradiol 7-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion .


The molecule <smiles>C1(=CC=C(C=C1)O)CCCCCCCCCCCCCCCCCCC(=O)O</smiles> <smiles>C1(=CC=C(C=C1)O)CCCCCCCCCCCCCCCCCCC(=O)O</smiles> is A monocarboxylic acid that is nonadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a conjugate acid of 19-(4-hydroxyphenyl)nonadecanoate .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[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)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is N-[(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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O</smiles> is A galactose phosphate consisting of N-acetyl-D-galactosamine having a choline phosphate group at the 6-position. Its functional parent is N-acetyl-D-galactosamine . It is also related to or classified as galactose phosphate , phosphocholines .


The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)[O]</smiles> is an alpha-amino-acid radical. It derives from a tyrosine. It is a conjugate base of a tyrosinyl radical cation.


The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)CNCC(=O)[O-])O)O)O)O</smiles> is a glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosylglycine. It is a conjugate base of a fructosylglycine.


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4</smiles> is (8S,9R,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 3 via a glycosidic linkage. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is 17beta-estradiol . It is a conjugate acid of 17beta-estradiol 3-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>[Cl-].C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1</smiles> <smiles>[Cl-].C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1</smiles> is the hydrochloride salt of (S)-bromazine. It is also related to or classified as bromazine hydrochloride  .


The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@H]4O[C@H](CO)[C@H]([C@@H]4O)O</smiles> <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@H]4O[C@H](CO)[C@H]([C@@H]4O)O</smiles> is 7-O-alpha-D-arabinofuranosyl daidzein. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CCCCCC(/C=C/C=C/C/C=C/CCCC(=O)O)O</smiles> is a trienoic fatty acid that consists of heptadeca-5,8,10-trienoic acid bearing an additional 12-hydroxy substituent. It has a role as a metabolite. It is a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a heptadecanoic acid.


The molecule <smiles>C1=CC(=C(C(=C1)Cl)N=C2C=CC(=O)C=C2CC(=O)O)Cl</smiles> is a quinone imine that is a metabolite of diclofenac arising from 5-hydroxylation followed by oxidation. It has a role as a drug metabolite. It is a quinone imine, a dichlorobenzene and a monocarboxylic acid. It derives from a diclofenac.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4R,7R,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCCC=CCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCCC=CCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin A. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion , estrane conjugate .


The molecule <smiles>[Cl-].C[NH+](C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1</smiles> <smiles>[Cl-].C[NH+](C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1</smiles> is the hydrochloride salt of (R)-bromazine. It is also related to or classified as bromazine hydrochloride  .


The molecule <smiles>C(C(=O)[C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is conjugate base of D-tagaturonic acid. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tagaturonic acid.


The molecule <smiles>CCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine with an acyl group that is undecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and an undecanoic acid.


The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1[C@H](C(=C[C@@H]2[C@@H]1[C@@H](CC[C@H]2O)C)C)/C(=C/C)/C</smiles> <smiles>O=C(O)/C=C/C=C/[C@H]1[C@H](C(=C[C@@H]2[C@@H]1[C@@H](CC[C@H]2O)C)C)/C(=C/C)/C</smiles> is Carneic acid A. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>[H]C(=NC1=CC=CC=C1NS(=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1NS(=O)(=O)C1=CC=C(C)C=C1</smiles> <smiles>[H]C(=NC1=CC=CC=C1NS(=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1NS(=O)(=O)C1=CC=C(C)C=C1</smiles> is A sulfonamide that consists of two moieties of 4-methyl-N-phenylbenzenesulfonamide connected to each other at position 2 by an aldimine linker. It is a ATP-competitive inhibitor of sphingosine kinase that targets both SK1 and SK2 (Ki values of 27 muM and 6.9 muM, respectively) and exhibits anti-cancer properties. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of apoptosis inducer . It has the role of EC 2.7.1.91 (sphingosine kinase) inhibitor .  It is also related to or classified as aldimine  . It is also related to or classified as sulfonamide  . It is also related to or classified as toluenes .


The molecule <smiles>C1OC([C@H](COC([C@@H](NC(C2=CC(=CC(=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)COC([C@H]1NC(C4=CC(=CC(=C4O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)=O)=O)=O)NC(C6=C(C(=CC(=C6)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)=O)=O</smiles> <smiles>C1OC([C@H](COC([C@@H](NC(C2=CC(=CC(=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)COC([C@H]1NC(C4=CC(=CC(=C4O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)=O)=O)=O)NC(C6=C(C(=CC(=C6)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)=O)=O</smiles> is triglucosyl-enterobactin. Its functional parent is enterobactin . It is also related to or classified as macrotriolide , C-glycosyl compound .


The molecule <smiles>[C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2(N(CC=C5)CC3)[H])CC)(C(=O)OC)O</smiles> <smiles>[C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2(N(CC=C5)CC3)[H])CC)(C(=O)OC)O</smiles> is A monoterpenoid indole alkaloid that is a reactive intermediate in the biosynthesis of vindoline by Catharanthus roseus. It has the role of plant metabolite . Its functional parent is 16-hydroxytabersonine . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as aromatic ether , organic heteropentacyclic compound , tertiary amino compound , monoterpenoid indole alkaloid .


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


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(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]urea. 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(CC[C@H]6[C@H]5CC[C@H]7[C@@]6(CC[C@H](C7)O)C)C</smiles> is an acyl-CoA(4-) that is the tetraanion of lithocholyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is an acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a lithocholyl-CoA.


The molecule <smiles>C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3</smiles> is a benzophenanthridine alkaloid that is sanguinarine bearing two methoxy substituents. It is a benzophenanthridine alkaloid and an organic cation. It derives from a hydride of a sanguinarine.


The molecule <smiles>[H]C(=C([H])C1=CC=C(O)C(OC)=C1)C(O)=NCC(O)=NC=2C=CC(O)=C3N=CC=CC23</smiles> <smiles>[H]C(=C([H])C1=CC=C(O)C(OC)=C1)C(O)=NCC(O)=NC=2C=CC(O)=C3N=CC=CC23</smiles> is NLRP3-IN-33. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H](O)[C@@H](C)C1=C(O)C2=C(C(O)=C1C)C1=C3C(O2)=CC(=O)C(C)=C3[C@H](C)[C@@H](C)O1</smiles> <smiles>C[C@H](O)[C@@H](C)C1=C(O)C2=C(C(O)=C1C)C1=C3C(O2)=CC(=O)C(C)=C3[C@H](C)[C@@H](C)O1</smiles> is A pyranoxanthene that is 3,5-dihydro-2H-pyrano[4,3,2-kl]xanthene substituted by methyl groups at positions 2R, 3S, 4, and 10, by an oxo group at position 5, by hydroxy groups at positions 8 and 10, and by a (2S,3S)-3-hydroxybutan-2-yl group at position 9. It is a natural product isolated from the fungus Penicillium citrinum B-57. It has the role of radical scavenger . It has the role of fungal metabolite . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as pyranoxanthene .


The molecule <smiles>C1OC([C@H](COC([C@@H](NC(C2=CC(=CC(=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)COC([C@H]1NC(C4=CC=CC(=C4O)O)=O)=O)=O)NC(C5=C(C(=CC(=C5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)=O)=O</smiles> <smiles>C1OC([C@H](COC([C@@H](NC(C2=CC(=CC(=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)COC([C@H]1NC(C4=CC=CC(=C4O)O)=O)=O)=O)NC(C5=C(C(=CC(=C5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)=O)=O</smiles> is diglucosyl-enterobactin. Its functional parent is enterobactin . It is also related to or classified as macrotriolide , C-glycosyl compound .


The molecule <smiles>[C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)(C(=O)OC)O</smiles> <smiles>[C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)(C(=O)OC)O</smiles> is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine . It is also related to or classified as indole alkaloid cation .


The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched twelve-membered oligosaccharide phosphate consisting of three galactose residues, two glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470. It is also related to or classified as oligosaccharide phosphate .


The molecule <smiles>C[n+]1cccc(c1)C(O)=O</smiles> <smiles>C[n+]1cccc(c1)C(O)=O</smiles> is A pyridinium ion consisting of nicotinic acid having a methyl substituent on the pyridine nitrogen. It has the role of plant metabolite . Its functional parent is nicotinic acid . It is a conjugate acid of N-methylnicotinate . It is also related to or classified as pyridinium ion .


The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1</smiles> is A carbohydrate acid derivative anion that is the conjugate base of luteolin 7-O-beta-D-glucosiduronic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of luteolin 7-O-beta-D-glucosiduronate(2-) . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C1=CC=C(C=C1)NCC(CO)O</smiles> is a glycol that is a derivative of glycerol in which one of the hydroxy groups is replaced by an anilino group. It is a glycol and a secondary amine. It derives from an aniline and a glycerol.


The molecule <smiles>COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O</smiles> is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. It has a role as an antibacterial agent and a metabolite. It is a hydroxyisoflavanone, a methoxyisoflavanone and a member of (3R)-2'-hydroxyisoflavanones.


The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]1[C@@H](O)[C@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O</smiles> is A carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-beta-D-glucosiduronic acid; major species at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C1(=C(C=C2C(=C1)CC(C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> <smiles>C1(=C(C=C2C(=C1)CC(C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> is A piperidinium ion resulting from the protonation of amino group of donepezil. It is a conjugate acid of donepezil . It is also related to or classified as piperidinium ion .


The molecule <smiles>C1OC([C@H](COC([C@@H](NC(C2=CC=CC(=C2O)O)=O)COC([C@H]1NC(C3=CC=CC(=C3O)O)=O)=O)=O)NC(C4=C(C(=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)=O)=O</smiles> <smiles>C1OC([C@H](COC([C@@H](NC(C2=CC=CC(=C2O)O)=O)COC([C@H]1NC(C3=CC=CC(=C3O)O)=O)=O)=O)NC(C4=C(C(=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)=O)=O</smiles> is monoglucosyl-enterobactin. Its functional parent is enterobactin . It is also related to or classified as macrotriolide , C-glycosyl compound .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A steroid glucosiduronic that is testosterone carrying a glucosiduronic acid residue at position 17. It has the role of human metabolite . Its functional parent is testosterone . It is a conjugate acid of testosterone 17-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 3-oxo steroid  . It is also related to or classified as enone  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>C1C2(CN1CC3=CC=CC=N3)[C@@H]([C@H](N2CC4=CN=CN=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1CC3=CC=CC=N3)[C@@H]([C@H](N2CC4=CN=CN=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-3-phenyl-6-(2-pyridinylmethyl)-1-(5-pyrimidinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=6[C@@]7([C@](C[C@@]7(C(CC6C=C5)=C)[H])(C(O)(C)C)[H])[H])[H])C)(CC[C@@]8(O[C@@H](C(O)C=C28)C(C)=C)[H])C</smiles> <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC5=C4C=6[C@@]7([C@](C[C@@]7(C(CC6C=C5)=C)[H])(C(O)(C)C)[H])[H])[H])C)(CC[C@@]8(O[C@@H](C(O)C=C28)C(C)=C)[H])C</smiles> is Secopenitrem D_120253. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CCC([H])[C@]23CC4C(C[C@]21C)[C@]4(C)C3</smiles> <smiles>C[C@@H]1CCC([H])[C@]23CC4C(C[C@]21C)[C@]4(C)C3</smiles> is A sesquiterpene synthesized by a terpene synthase from Artabotrys hexapetalus. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  .


The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5C[C@@H]([C@]4([C@@]3([C@H](C[C@H]2C1(C)C)O)C)C)O)C(C)(C)O)C)C</smiles> is a hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, an acetate ester, a pentacyclic triterpenoid and a triol.


The molecule <smiles>CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CNC3=O)O)O</smiles> is a 5'-deoxyribonucleoside consisting of inosine where the 5'-hydroxy group is substituted by a methylsulfanyl group. It is a member of inosines and a 5'-deoxyribonucleoside. It derives from an inosine.


The molecule <smiles>CC1=C2[C@@]3(CC1)C(C)(C)[C@H](CC[C@H]3C)C2</smiles> <smiles>CC1=C2[C@@]3(CC1)C(C)(C)[C@H](CC[C@H]3C)C2</smiles> is A sesuiterpene synthesized by sesquiterpene synthase from Artabotrys hexapetalus. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  .


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


The molecule <smiles>[C@H]1(O)[C@H](O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O</smiles> <smiles>[C@H]1(O)[C@H](O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O</smiles> is A 6-sulfo-D-quinovose(1-) that has beta configuration at the anomeric centre. It is also related to or classified as 6-sulfo-D-quinovose(1-)  .


The molecule <smiles>[C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H]</smiles> <smiles>[C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of testosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion , androstane conjugate .


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(=O)CC4=CC=CC=C4</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(=O)CC4=CC=CC=C4</smiles> is N-[[(3S,9S,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. 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)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C(OC)=C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C(OC)=C2)C4=CC=C(O)C=C4)CO</smiles> is 3-(4-Hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[N+](C)(C)C.[Br-]</smiles> is the bromide salt of tetramethylammonium. It is a bromide salt and a quaternary ammonium salt. It contains a tetramethylammonium.


The molecule <smiles>CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a dipeptide formed from L-methionine and L-proline residues. It has a role as a metabolite. It derives from a L-methionine and a L-proline.


The molecule <smiles>CS[C@]1(CCN(CC(=O)N2CCC(=CC2)C2=CC=C(C=C2)C2=NN(C)C=N2)C1)C(=O)NC1=CC2=C(NN=C2C2=CN=C(OC(C)C)C=C2)C=C1</smiles> <smiles>CS[C@]1(CCN(CC(=O)N2CCC(=CC2)C2=CC=C(C=C2)C2=NN(C)C=N2)C1)C(=O)NC1=CC2=C(NN=C2C2=CN=C(OC(C)C)C=C2)C=C1</smiles> is A member of the class of indazoles that is 1H-indazole substituted by a 6-(propan-2-yloxy)pyridin-3-yl group at position 3 and by a {[(3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)pyrrolidin-3-yl]carbonyl}amino group at position 5. It is a potent and selective inhibitor of ERK1 and ERK2 in vitro (IC50 values of 23.0 nM and 8.8 nM, respectively). The drug is being developed by Merck Sharp & Dohme and is currently in clinical development for the treatment of advanced/metastatic solid tumors. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .      It is also related to or classified as dihydropyridine  . It is also related to or classified as methyl sulfide  . It is also related to or classified as aromatic ether , triazoles , indazoles , pyrrolidinecarboxamide , N-alkylpyrrolidine , pyridines .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CNC2=C1C=CC=C2</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CNC2=C1C=CC=C2</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of indol-3-ylacetic acid. Its functional parent is coenzyme A . Its functional parent is indole-3-acetic acid . It is a conjugate acid of indol-3-ylacetyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>OC1=CC(=CC(O)=C1O)C(OC)=O</smiles> <smiles>OC1=CC(=CC(O)=C1O)C(OC)=O</smiles> is A gallate ester obtained by the formal condensation of gallic acid with methanol. It exhibits anti-oxidant, anti-tumor, anti-microbial and anti-inflammatory properties. It has the role of antioxidant . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as gallate ester .


The molecule <smiles>[C@H]1(O)[C@@H](O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O</smiles> <smiles>[C@H]1(O)[C@@H](O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O</smiles> is A 6-sulfo-D-quinovose(1-) that has alpha configuration at the anomeric centre. It is also related to or classified as 6-sulfo-D-quinovose(1-)  .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the hydroxy hydrogen at position 16 has been replaced by a beta-D-glucuronyl residue. Its functional parent is 16alpha-hydroxyestrone . It is a conjugate acid of 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide)(1-) .  It is also related to or classified as 17-oxo steroid  .  It is also related to or classified as phenols  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , 3-hydroxy steroid .


The molecule <smiles>C1CCC(C1)NC(=O)NC[C@@H]2[C@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> <smiles>C1CCC(C1)NC(=O)NC[C@@H]2[C@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> is 1-cyclopentyl-3-[[(2S,3R,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=COC=N3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=COC=N3</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-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>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A tetrasaccharide derivative consisting of alpha-L-rhamnose, alpha-D-galactose, N-acetyl-alpha-D-glucosamine and alpha-L-rhamnose residues in a linear (1->2, (1->3), (1->3) sequence. It is also related to or classified as glucosamine oligosaccharide , tetrasaccharide derivative .


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A branched trisaccharide consisting of D-abequose, D-galactose and D-mannose residues joined via alpha-linkages with mannose at the reducing end. It has the role of epitope . It is also related to or classified as trisaccharide .


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)C(C(=O)N1)C(=O)C</smiles> is a member of the class of pyrrolidin-2-ones that is 5-(butan-2-yl)pyrrolidine-2,4-dione carrying an additional acetyl group at position 3. A mycotoxin produced by various plant pathogenic fungi. It has a role as a mycotoxin, a human urinary metabolite and a protein synthesis inhibitor. It is a methyl ketone, a member of pyrrolidin-2-ones and a beta-diketone. It is a conjugate acid of a tenuazonic acid(1-).


The molecule <smiles>C/C(=C\\CC/C(=C/C(=O)O)/C)/CC[C@@H]1C(O1)(C)C</smiles> is a member of the juvenile hormone family of compounds obtained by formal hydrolysis of the methyl ester group of juvenile hormone III. It is a juvenile hormone, a polyunsaturated fatty acid, an epoxy fatty acid, an olefinic fatty acid and a branched-chain fatty acid. It is a conjugate acid of a juvenile hormone III carboxylate.


The molecule <smiles>O=C1O[C@@H](CC[C@@H](CCCCC(N([C@H]1CC2=CC=C(OCC=C(C)C)C=C2)C)=O)C)CCCCC</smiles> <smiles>O=C1O[C@@H](CC[C@@H](CCCCC(N([C@H]1CC2=CC=C(OCC=C(C)C)C=C2)C)=O)C)CCCCC</smiles> is Melearoride A. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. 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@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 16alpha-hydroxyestrone .   It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion , estrane conjugate .


The molecule <smiles>C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC=3C=CC=C(C3Cl)C(F)(F)F)C4=CC=CC=C4.Cl</smiles> <smiles>C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC=3C=CC=C(C3Cl)C(F)(F)F)C4=CC=CC=C4.Cl</smiles> is GW3965 hydrochloride. It has the role of liver X receptor agonist . It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=C)C(OC(=O)CCCCCCC\C=C/CCCCCCCC)C#N</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=C)C(OC(=O)CCCCCCC\C=C/CCCCCCCC)C#N</smiles> is 1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol. It is also related to or classified as nitrile  . It is also related to or classified as fatty acid ester  .


The molecule <smiles>CC1=CN=C2C(=O)NC(=O)N=C2N1C[C@@H]([C@@H]([C@@H](C)O)O)O</smiles> is a pteridine that is lumazine substituted with a 1,5-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.


The molecule <smiles>C(CC(=O)OC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-serine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of an O-succinyl-L-serine.


The molecule <smiles>O=C(OCC)C1=C(C=C(/C=C/C)N=C1)/C=C(/C(=O)C)\CC(=O)CCCCC</smiles> <smiles>O=C(OCC)C1=C(C=C(/C=C/C)N=C1)/C=C(/C(=O)C)\CC(=O)CCCCC</smiles> is Monasnicotinate B. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>C(CCCCCCCC)CCCCCCC[C@@H](C([O-])=O)O</smiles> <smiles>C(CCCCCCCC)CCCCCCC[C@@H](C([O-])=O)O</smiles> is A 2-hydroxyoctadecanoate that has S configuration. The conjugate base of (S)-2-hydroxystearic acid obtained via deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 2-hydroxyoctadecanoate  .


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


The molecule <smiles>S(NC(=O)N1C(N(C(=N1)OC)C)=O)(C2=C(SC=C2C(=O)OC)C)(=O)=O</smiles> <smiles>S(NC(=O)N1C(N(C(=N1)OC)C)=O)(C2=C(SC=C2C(=O)OC)C)(=O)=O</smiles> is an N-sulfonylurea in which the sulfur atom is attached to a 4-(methoxycarbonyl)-2-methylthiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a herbicide used for the selective control of grasses and broadleaf weeds primarily in corn. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide . It has the role of agrochemical . Its functional parent is thiencarbazone . It is also related to or classified as methyl ester  . It is also related to or classified as ether  .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as thiophenes , triazoles .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(CC3)C=C(C=C4)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)(CC[C@@]2(C(=O)[C@@H]1O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(CC3)C=C(C=C4)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)(CC[C@@]2(C(=O)[C@@H]1O)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. Its functional parent is 16alpha-hydroxyestrone . It is a conjugate acid of 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide)(1-) .  It is also related to or classified as 16alpha-hydroxy steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C(=O)NCCCCCC(=O)O</smiles> is a carboxamide compound having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy--5-iodo-3-nitrophenyl) substituent. It is a monocarboxylic acid, an organoiodine compound, a member of 2-nitrophenols and a N-acyl-amino acid. It derives from a 6-aminohexanoic acid.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is A branched amino pentasaccharide comprising an acetylated glucosamine residue, a glucose residue and three rhamnose residues, one of which is at the reducing end. It is also related to or classified as amino pentasaccharide .


The molecule <smiles>CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C</smiles> is a carbamate ester and a member of 1-benzofurans. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.


The molecule <smiles>C(CCCCCC(=O)O)CCCCC(CCCCCCO)O</smiles> is a long-chain fatty acid that is octadecanoic (stearic) acid substituted at positions 12 and 18 by hydroxy groups. It is an omega-hydroxy fatty acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 12,18-dihydroxyoctadecanoate.


The molecule <smiles>CCC(C)c1ccccc1OC(=O)NC</smiles> <smiles>CCC(C)c1ccccc1OC(=O)NC</smiles> is A carbamate ester obtained by the formal condensation of 2-sec-butylphenol with methylcarbamic acid. It has the role of herbicide . It has the role of insecticide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of environmental contaminant . Its functional parent is 2-sec-butylphenol . Its functional parent is methylcarbamic acid . It is also related to or classified as carbamate ester .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[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)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2S)-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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@@]([C@@H]([C@H](C2)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@@H]5[C@H]([C@H](O)O[C@H](CO)[C@H]5O)O)O)O[C@@H]3CO)NC(C)=O)O</smiles> <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@@]([C@@H]([C@H](C2)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@@H]5[C@H]([C@H](O)O[C@H](CO)[C@H]5O)O)O)O[C@@H]3CO)NC(C)=O)O</smiles> is A linear amino pentasaccharide comprising the sequence alpha-Neu5Ac, beta-D-Gal, beta-D-GlcNAc, beta-D-Gal and (at the reducing end) beta-D-Glc linked in sequence (2->3), (1->4), (1->3) and (1->4). It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>[H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3</smiles> <smiles>[H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3</smiles> is the 16alpha-hydroxy derivative of estrone; a minor estrogen metabolite. It has the role of estrogen . It has the role of mouse metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is estrone . It is also related to or classified as 16alpha-hydroxy steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[H][C@]12C[C@@]3(C)[C@]([H])([C@H](C)CC3)C1=CC(C)(C)C2</smiles> <smiles>[H][C@]12C[C@@]3(C)[C@]([H])([C@H](C)CC3)C1=CC(C)(C)C2</smiles> is A linear triquinane sesquiterpene synthesized by a terpene synthase from Streptomyces clavuligerus. It has the role of bacterial metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as organic tricyclic compound .


The molecule <smiles>CC(C(C)O)C(=O)[O-]</smiles> is a hydroxy fatty acid anion that is the conjugate base of 2-methyl-3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a butyrate. It is a conjugate base of a 3-hydroxy-2-methylbutanoic acid.


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(C[C@@H]6O)(C)C)[C@@H](O5)O)O)C)C)(C)C)O</smiles> is a hexacyclic triterpenoid that is an oleanane substituted by an epoxy group between positions 13 and 28 and by hydroxy groups at positions 3, 16, 22 and 28 respectively (the 3beta,16alpha,22alpha stereoisomer). It is isolated from the whole plant of Anagallis arvensis. It has a role as a metabolite. It is a hexacyclic triterpenoid, a cyclic ether, a lactol, a tetrol and a secondary alcohol. It derives from a hydride of an oleanane.


The molecule <smiles>OC(=O)c1ccccc1-c1c2cc(Br)c(O)c(Br)c2oc2c(Br)c(=O)c(Br)cc12</smiles> <smiles>OC(=O)c1ccccc1-c1c2cc(Br)c(O)c(Br)c2oc2c(Br)c(=O)c(Br)cc12</smiles> is A xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7'. It is a conjugate acid of 2',4',5',7'-tetrabromofluorescein(2-) .  It is also related to or classified as organobromine compound  . It is also related to or classified as monocarboxylic acid , xanthene dye .


The molecule <smiles>O[C@H]1C=C(C(O)=O)C(=C[C@H]1O)C(O)=O</smiles> <smiles>O[C@H]1C=C(C(O)=O)C(=C[C@H]1O)C(O)=O</smiles> is cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid. It is a conjugate acid of cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate(2-) . It is also related to or classified as cyclohexadienedicarboxylic acid .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(CC3)C=C(C=C4)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)(CC[C@@]2(C(=O)[C@@H]1O)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(CC3)C=C(C=C4)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)(CC[C@@]2(C(=O)[C@@H]1O)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 16alpha-hydroxyestrone .   It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion , estrane conjugate .


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


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N</smiles> is a tripeptide composed of two L-glutamic acid and one L-glutamine units joined by peptide linkages. It derives from a L-glutamic acid and a L-glutamine.


The molecule <smiles>NC(=O)CCCC[NH3+]</smiles> <smiles>NC(=O)CCCC[NH3+]</smiles> is an organic cation and conjugate acid of 5-aminopentanamide, arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of 5-aminopentanamide . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>COC1=C(C(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O)CC4=CC=CC=C4O</smiles> is a member of the class of dihydrochalcones that is dihydrochalcone substituted by 2-hydroxybenzyl groups at positions 3 and 5, hydroxy groups at positions 2 and 4 and a methoxy group at position 6. Isolated from the roots of Uvaria acuminata and Uvaria chamae, it exhibits cytotoxicity towards human promyelocytic leukemia HL-60 cells. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a member of dihydrochalcones, a member of resorcinols and a monomethoxybenzene.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA.


The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin B. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


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


The molecule <smiles>[H]C(C(=O)OC)=C(C)CCC([H])=C(C)CCC1OC1(C)C</smiles> <smiles>[H]C(C(=O)OC)=C(C)CCC([H])=C(C)CCC1OC1(C)C</smiles> is juvenate. It has the role of hormone . It is also related to or classified as juvenile hormone .


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


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is the 3-beta-D-glucuronide of estrone. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is estrone . It is a conjugate acid of estrone 3-O-(beta-D-glucuronide)(1-) .  It is also related to or classified as 17-oxo steroid  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A tetrasaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>[H+].CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C</smiles> is the monoprotonated form of 3,6-bis(dimethylamino)acridine. It has a role as a fluorochrome. It is a member of aminoacridines and an acridinium ion.


The molecule <smiles>C[C@H]1C/C(=C/[C@H]2C=C([C@H]([C@@H]3[C@]2(C(=O)N[C@H]3CC(C)C)OC(=O)/C=C\\[C@H]([C@H]1O)O)C)C)/C</smiles> is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a macrolide antibiotic, an organic heterotricyclic compound and a cytochalasin.


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)CC4CC4</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)CC4CC4</smiles> is 1-[(3R,9S,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-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(=O)C[C@@H]1OC(=O)C=C1</smiles> <smiles>OC(=O)C[C@@H]1OC(=O)C=C1</smiles> is the (S)-enantiomer of 5-oxo-2,5-dihydro-2-furylacetic acid. It is a conjugate acid of (S)-5-oxo-2,5-dihydro-2-furylacetate . It is also related to or classified as 5-oxo-2,5-dihydro-2-furylacetic acid  .


The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of estrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion , estrane conjugate .


The molecule <smiles>CCC(=O)NC[C@H]1[C@@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> <smiles>CCC(=O)NC[C@H]1[C@@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-39107. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1(C)C2CC(=O)OC1(C)CC2=O</smiles> <smiles>CC1(C)C2CC(=O)OC1(C)CC2=O</smiles> is A bridged compound that is 1,2-campholide substituted at position 5 by an oxo group. Its functional parent is 1,2-campholide .  It is also related to or classified as ketolactone  . It is also related to or classified as bridged compound .


The molecule <smiles>C1=CC(=NC=C1C(=O)O)C(=O)O</smiles> is a pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 5. It is a conjugate acid of an isocinchomeronate(1-).


The molecule <smiles>CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N</smiles> is a blasticidin that is an antibiotic obtained from Streptomyces griseochromogene. It has a role as a fungicide, a bacterial metabolite, an antimicrobial agent and a protein synthesis inhibitor. It is an antibiotic antifungal agent and a blasticidin. It is a conjugate base of a blasticidin S(1+).


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is an amino octasaccharide comprising two acetylated glucosamine residues and six alpha-L-rhamnose residues, one of which is at the reducing end. It is also related to or classified as amino octasaccharide .


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)C(=O)NC4=CC5=C(C=C4)OCO5</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)C(=O)NC4=CC5=C(C=C4)OCO5</smiles> is N-[(3S,9S,10R)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>[O-][N+](=O)c1ccc(cc1)\C=C\c1ccccc1</smiles> <smiles>[O-][N+](=O)c1ccc(cc1)\C=C\c1ccccc1</smiles> is A stilbenoid with a structure of (E)-stilbene substituted at one of the C-4 positions by a nitro group. It has the role of mutagen . It is also related to or classified as stilbenoid .


The molecule <smiles>N=1N(C=C(C1C(F)F)C(=O)NC=2C3=C(C(=CC2)F)C(C[C@@H]3C)(C)C)C</smiles> <smiles>N=1N(C=C(C1C(F)F)C(=O)NC=2C3=C(C(=CC2)F)C(C[C@@H]3C)(C)C)C</smiles> is A 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide that has S configuration. The fungicide fluindapyr is a racemate comprising equimolar amounts of (R)-fluindapyr and (S)-fluindapyr. It is also related to or classified as 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide  .


The molecule <smiles>C1(C(C(OC(C1O)OC(=O)C(CCC(NCC)=O)N)CO)O)O</smiles> <smiles>C1(C(C(OC(C1O)OC(=O)C(CCC(NCC)=O)N)CO)O)O</smiles> is Theanine glucoside. It is also related to or classified as glycoside  . It is also related to or classified as glutamine derivative .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is 1-[[(3R,9R,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(C)[C@@H]2CC(=O)O[C@@]1(C)CC2=O</smiles> <smiles>CC1(C)[C@@H]2CC(=O)O[C@@]1(C)CC2=O</smiles> is an optically active 5-oxo-1,2-campholide having (+)-(1S,5S)-configuration. It is also related to or classified as 5-oxo-1,2-campholide  .


The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from Salmonella enterica sv. Minnesota. It is also related to or classified as oligosaccharide phosphate .


The molecule <smiles>CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCP(=O)(O)O)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is a furofuran that consists of hydroxymethylphosphonic acid where the alcoholic OH group is carrying a ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenyl group. It is a furofuran, a carbamate ester and a sulfonamide. It derives from a phosphonic acid.


The molecule <smiles>C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)OC3=CC=C(C=C3)[N+](=O)[O-]</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of phthalimidoacetic acid with the phenolic hydroxy group of 4-nitrophenol. It is a C-nitro compound, a carboxylic ester and a member of phthalimides. It derives from a 4-nitrophenol, a glycine and a phthalimide.


The molecule <smiles>OC(=O)C([NH3+])CCC(C1=C(CCC([NH3+])C(O)=O)C=[N+](C=C1CCC([NH3+])C(O)=O)CCCCC([NH3+])C(O)=O)CCCCC([NH3+])C(O)=O</smiles> <smiles>OC(=O)C([NH3+])CCC(C1=C(CCC([NH3+])C(O)=O)C=[N+](C=C1CCC([NH3+])C(O)=O)CCCCC([NH3+])C(O)=O)CCCCC([NH3+])C(O)=O</smiles> is [9-azaniumyl-4-[1-(5-azaniumyl-5-carboxypentyl)-3,5-bis(3-azaniumyl-3-carboxypropyl)pyridin-1-ium-4-yl]-1,9-dicarboxynonyl]azanium. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CC1=CC=C(CNC(N)=N)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC1=CC=C(C=C1)C(N)=N</smiles> <smiles>CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CC1=CC=C(CNC(N)=N)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC1=CC=C(C=C1)C(N)=N</smiles> is A tripeptide comprising of L-arginine, 3-methyl-L-valine and L-arginine joined in sequence by peptide linkages and in which the amino terminus is substituted by a [4-(carbamimidamidomethyl)phenyl]acetyl group and the carboxy terminus is substituted by a (4-carbamimidoylbenzyl)amino group. It is a highly potent inhibitor of furin endoprotease (Ki = 5.5 pM) that has anti-infectious activity. It has the role of EC 3.4.21.75 (furin) inhibitor . It has the role of antiviral agent . It has the role of antibacterial agent . It has the role of peptidomimetic . Its functional parent is L-arginine . It is also related to or classified as tripeptide  .


The molecule <smiles>N=1N(C=C(C1C(F)F)C(=O)NC=2C3=C(C(=CC2)F)C(C[C@H]3C)(C)C)C</smiles> <smiles>N=1N(C=C(C1C(F)F)C(=O)NC=2C3=C(C(=CC2)F)C(C[C@H]3C)(C)C)C</smiles> is A 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide that has R configuration. The fungicide fluindapyr is a racemate comprising equimolar amounts of (R)-fluindapyr and (S)-fluindapyr. It is also related to or classified as 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide  .


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 (5S,6S,9R)-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>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


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)CC3=CC=CC=C3</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)CC3=CC=CC=C3</smiles> is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-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@@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)NC(=O)C)O</smiles> is a dTDP-sugar having 3-acetamido-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component. It derives from a 3-amino-3,6-dideoxy-alpha-D-galactopyranose. It is a conjugate acid of a dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose(2-).


The molecule <smiles>COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC</smiles> is a chloroalkene. It has a role as an estrogen receptor modulator, an antineoplastic agent and a xenoestrogen. It derives from a hydride of a stilbene.


The molecule <smiles>O=C/1N2[C@H](C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> <smiles>O=C/1N2[C@H](C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> is Brevianamide V. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4S,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N=1N(C=C(C1C(F)F)C(=O)NC=2C3=C(C(=CC2)F)C(CC3C)(C)C)C</smiles> <smiles>N=1N(C=C(C1C(F)F)C(=O)NC=2C3=C(C(=CC2)F)C(CC3C)(C)C)C</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 7-fluoro-1,1,3-trimethylindan-4-amine. It is also related to or classified as secondary carboxamide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles , indanes .


The molecule <smiles>CC(C)(COP(=O)([O-])[O-])[C@H](C(=O)[O-])O</smiles> is trianion of (R)-5-phosphopantoic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3 It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a (R)-4-phosphopantoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are oleoyl and palmitoyl respectively. It has a role as an antigen.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)CO)CO)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O</smiles> is a highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-NAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc nonasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage.


The molecule <smiles>C[N+](C)(C)CCOP([O-])([O-])=O</smiles> <smiles>C[N+](C)(C)CCOP([O-])([O-])=O</smiles> is the organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


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


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid, obtained via deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3beta-hydroxysteroid-4alpha-carboxylate  .


The molecule <smiles>C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@@]43C)O</smiles> is a steroid that consists of androstane having double bonds at positions 1 and 4, two keto groups at positions 3 and 17 and a hydroxy group at position 9. It is a 17-oxo steroid, a 9-hydroxy steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane.


The molecule <smiles>CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO.CC(C(=O)O)O</smiles> is a lactate salt having panobinostat(1+) as the counterion. A histone deacetylase inhibitor used in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an angiogenesis modulating agent. It is a lactate salt and an organoammonium salt. It contains a panobinostat(1+).


The molecule <smiles>O=C(O)C(CC(=O)O[C@@H]([C@@H](OC(=O)CC(C(=O)O)CC(=O)O)C[C@H](C[C@H](O)CCCC[C@@H](O)C[C@H](O)CN)C)[C@@H](CCCC)C)CC(=O)O</smiles> <smiles>O=C(O)C(CC(=O)O[C@@H]([C@@H](OC(=O)CC(C(=O)O)CC(=O)O)C[C@H](C[C@H](O)CCCC[C@@H](O)C[C@H](O)CN)C)[C@@H](CCCC)C)CC(=O)O</smiles> is Fumonisin-C1. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@H]([C@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@H]([C@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is (3-fluorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C(C1=CC=C2OCOC2=C1)C(N3CCCC3)CCC</smiles> <smiles>O=C(C1=CC=C2OCOC2=C1)C(N3CCCC3)CCC</smiles> is 3,4-methylenedioxypyrovalerone. It has the role of psychotropic drug . It has the role of adrenergic uptake inhibitor . It has the role of dopamine uptake inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@@H]1(O)[C@H](OP([O-])(=O)[O-])[C@H]([C@H](OP(OP([O-])(=O)[O-])(=O)[O-])[C@H]([C@@H]1OP(=O)([O-])[O-])OP([O-])(=O)[O-])OP([O-])(=O)[O-]</smiles> <smiles>[C@@H]1(O)[C@H](OP([O-])(=O)[O-])[C@H]([C@H](OP(OP([O-])(=O)[O-])(=O)[O-])[C@H]([C@@H]1OP(=O)([O-])[O-])OP([O-])(=O)[O-])OP([O-])(=O)[O-]</smiles> is fully deprotonated form of 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate; major species at pH 7.3. It is also related to or classified as myo-inositol polyphosphate , inositol phosphate oxoanion .


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


The molecule <smiles>O(C1C2(C(C3(C(C(C(OC(=O)C)CC3OC(=O)C)(C)C)C1)C)CCC4(C2=CC(OC4C=5C=COC5)=O)C)C)C(=O)C</smiles> <smiles>O(C1C2(C(C3(C(C(C(OC(=O)C)CC3OC(=O)C)(C)C)C1)C)CCC4(C2=CC(OC4C=5C=COC5)=O)C)C)C(=O)C</smiles> is [8,10-Diacetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate. It is also related to or classified as organic heterotricyclic compound , organooxygen 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(C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(=O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-oxoglutaric acid. It derives from a 2-oxoglutaric acid. It is a conjugate acid of a 2-oxoglutaryl-CoA(5-).


The molecule <smiles>C1=CC=C(C(=C1)C(=O)CC(C(=O)[O-])N)N</smiles> is an alpha-amino-acid anion obtained by the deprotonation of the carboxy group of kynurenine. It is a conjugate base of a kynurenine.


The molecule <smiles>[H][C@]12O[C@H](C)[C@@H](C)C3=C(C)C(O)=CC(OC4=C1C(=O)C(C)=C1[C@H](C)[C@@H](C)O[C@@]41OC)=C23</smiles> <smiles>[H][C@]12O[C@H](C)[C@@H](C)C3=C(C)C(O)=CC(OC4=C1C(=O)C(C)=C1[C@H](C)[C@@H](C)O[C@@]41OC)=C23</smiles> is A furopyranoxanthene with formula C24H28O6. It is a natural product isolated from the fungus Penicillium citrinum B-57. It has the role of radical scavenger . It has the role of fungal metabolite .  It is also related to or classified as ether  . It is also related to or classified as phenols  . It is also related to or classified as furopyranoxanthene .


The molecule <smiles>[H][C@]1([C@H](C)[C@@H](O)CCC(C)C)[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@]1([C@H](C)[C@@H](O)CCC(C)C)[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A C27-steroid that is cholesterol carrying a hydroxy group at position 16S and 22S. It has the role of plant metabolite . Its functional parent is cholesterol .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 16beta-hydroxy steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as C27-steroid , 22-hydroxy steroid , cholestanoid .


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


The molecule <smiles>CC(=C)[C@@H]1CCC(=CC1)CO</smiles> is a perillyl alcohol in which the chiral centre has R configuration. It has a role as a plant metabolite. It is an enantiomer of a (S)-(-)-perillyl alcohol.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)C</smiles> is a 1-alkyl-2-acyl-sn-glycerol 3-phosphate in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. It derives from an acetic acid. It is a conjugate acid of a 1-palmityl-2-acetyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. 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=C1OC(=C(C2=O)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)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)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)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O</smiles> is Quercetin 3-O-glucosylrutinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CN(C)CC(=O)N1CC2(C1)[C@@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3</smiles> <smiles>CN(C)CC(=O)N1CC2(C1)[C@@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3</smiles> is 2-(dimethylamino)-1-[(2S,3R)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A trisaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>Cc1ccc(C)c(C)c1</smiles> <smiles>Cc1ccc(C)c(C)c1</smiles> is A trimethylbenzene carrying methyl groups at positions 1, 2 and 4. It has the role of neurotoxin . It is also related to or classified as trimethylbenzene  .


The molecule <smiles>C1=CC(=O)C=CC1=O</smiles> is the simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene. It has a role as a cofactor, a human xenobiotic metabolite and a mouse metabolite.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=N3)N)O)OP(=O)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the methine (C-H) group at position 8 on the purine fragment is replaced by nitrogen. It is a member of triazolopyrimidines and a nucleoside 3',5'-cyclic phosphate. It derives from an 8-azaguanine.


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](CCCCCCCCC/C=C\CCCCCCCC)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[C@H](CCCCCCCCC/C=C\CCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (3S,13Z)-3-hydroxydocosenoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>O=C1N(OC)C(=O)[C@@H](N1)C(C)C</smiles> <smiles>O=C1N(OC)C(=O)[C@@H](N1)C(C)C</smiles> is (S)-5-isopropyl-3-methoxyimidazolidine-2,4-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3R,9R,10R)-12-[(2S)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S(O)(=O)=O)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S(O)(=O)=O)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A indolylmethylglucosinolate that is the conjugate base of sulfoglucobrassicin. It is also related to or classified as indolylmethylglucosinolate  .


The molecule <smiles>C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> <smiles>C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-donepezil. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of nootropic agent . It is also related to or classified as racemate .


The molecule <smiles>C=1(O)C(O)=CC(=CC1O)C2=C(OC3C(O)C(C(C(O3)C)O)OC(C=4C=C(C(=C(C4)O)O)O)=O)C(C=5C(O2)=CC(=CC5O)O)=O</smiles> <smiles>C=1(O)C(O)=CC(=CC1O)C2=C(OC3C(O)C(C(C(O3)C)O)OC(C=4C=C(C(=C(C4)O)O)O)=O)C(C=5C(O2)=CC(=CC5O)O)=O</smiles> is Myricetin 3-(3''-galloylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC/C=C\\[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,14Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 13S. It has a role as a Brassica napus metabolite. It derives from a (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid. It is a conjugate acid of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate.


The molecule <smiles>COCCN1C(=O)C=CC1=O</smiles> is a poly(ethylene glycol) derivative that is methoxypoly(ethylene glycol) in which the terminal hydroxy group has been converted to the corresponding 2-maleimidoethyl ether. Used particularly for the mPEGylation of free thiol groups in cysteine residues of proteins. It has a role as a reagent. It is a poly(ethylene glycol) derivative and a member of maleimides.


The molecule <smiles>CNC1=NC2=NC(C)=C(C=C2C=N1)C1=CC(NC(=O)NCCC(C)(C)C)=C(F)C=C1C</smiles> <smiles>CNC1=NC2=NC(C)=C(C=C2C=N1)C1=CC(NC(=O)NCCC(C)(C)C)=C(F)C=C1C</smiles> is A member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine substituted by methylamino, 5-{[(3,3-dimethylbutyl)carbamoyl]amino}-4-fluoro-2-methylphenyl, and methyl groups at positions 2, 6 and 7, respectively. It is a potent pan RAF inhibitor which inhibits BRAF(V600E), BRAF(WT) and CRAF(WT) (IC50 = 5.8, 9.1 and 15 nM, respectively). It also inhibits RAF homo- and heterodimers and exhibits anti-cancer properties. It has the role of autophagy inducer . It has the role of necroptosis inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of B-Raf inhibitor .   It is also related to or classified as pyridopyrimidine  .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as phenylureas , aminotoluene , secondary amino compound , biaryl , aromatic amine .


The molecule <smiles>O=C(O)C(O)(CC(=O)O)CC(=O)NCCCCNC(=O)CC(O)(C(=O)O)CC(=O)O</smiles> <smiles>O=C(O)C(O)(CC(=O)O)CC(=O)NCCCCNC(=O)CC(O)(C(=O)O)CC(=O)O</smiles> is Rhizoferrin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[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)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-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>C=1C=C(C=CC1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@]4([C@]([C@@]([C@@](CO4)([H])O)([H])O)([H])O)[H])O</smiles> <smiles>C=1C=C(C=CC1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@]4([C@]([C@@]([C@@](CO4)([H])O)([H])O)([H])O)[H])O</smiles> is Kaempferol 3-O-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is an amino tetrasaccharide comprising an acetylated glucosamine residue and three alpha-L-rhamnose residues, one of which is at the reducing end. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)OC)O)O)O)O</smiles> is a beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric and 4-hydroxy-3,5-dimethoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits inhibitory effect on nitric oxide production. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a monosaccharide derivative, a dimethoxybenzene and a member of phenols.


The molecule <smiles>COC1=CC(=C(C=C1)[C@@H]2COC3=CC(=O)C=CC3=C2)O</smiles> is a chromenone that is 2,3-dihydro-7H-chromen-7-one substituted at position 3 by a 2-hydroxy-4-methoxyphenyl group. A reactive intermediate in the biosynthesis of medicarpin. It is a chromenone, a member of phenols and an aromatic ether.


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


The molecule <smiles>O=C(N1[C@]2([C@]([C@@H](C[C@H]3N=C4C([C@@]5(C[C@@]6([C@@](C[C@H](C[C@@]6(N(C5)C)[H])C)(C4)[H])[H])[H])CC3)C[C@@H](C2)C)(CCC1)[H])[H])C</smiles> <smiles>O=C(N1[C@]2([C@]([C@@H](C[C@H]3N=C4C([C@@]5(C[C@@]6([C@@](C[C@H](C[C@@]6(N(C5)C)[H])C)(C4)[H])[H])[H])CC3)C[C@@H](C2)C)(CCC1)[H])[H])C</smiles> is 1-[(4As,5R,7S,8aR)-5-[[(1S,5S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadec-6-en-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>C=1C=C(C=CC1C2=C(C(C3=C(C=C(C=C3O2)OC4C(C(C(C(COC(C5=CC(=C(C(=C5)O)O)O)=O)O4)O)O)O)O)=O)O)O</smiles> <smiles>C=1C=C(C=CC1C2=C(C(C3=C(C=C(C=C3O2)OC4C(C(C(C(COC(C5=CC(=C(C(=C5)O)O)O)=O)O4)O)O)O)O)=O)O)O</smiles> is Kaempferol 7-(6''-galloylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCC[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2CC4=CC=CC=C4)C5=CC=CC=C5Cl.[Br-]</smiles> is an organic bromide salt having 9-benzyl-2-butyl-1-(2-chlorophenyl)-9H-beta-carbolin-2-ium as the counterion It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It contains a DH334(1+).