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=C(C=C3)OC</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=C(C=C3)OC</smiles> is (3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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>CC=CC1=CN=C2C(=C1)C(=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=CN=C2C(=C1)C(=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-21408. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[B-]1(N2C(=CC(=C2C(C3[N+]1=C(C=C3C)C)C)C)C)(F)F</smiles> is a BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene skeleton is substituted at positions 1, 3, 5, 7, and 8 by methyl groups. It is used as a stain for neutral lipds and as a tracer for oil and other nonpolar lipids.


The molecule <smiles>O1[C@H](O[C@@H]2C(=C[C@H](N[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3C)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]8O[C@@H]([C@@H](N[C@H]9C=C([C@@H](O[C@H]%10O[C@@H]([C@@H](O[C@H]%11O[C@@H]([C@@H](N[C@H]%12C=C([C@@H](O)[C@@H]([C@H]%12O)O)CO)[C@@H]([C@H]%11O)O)C)[C@@H]([C@H]%10O)O)CO)[C@@H]([C@H]9O)O)CO)[C@@H]([C@H]8O)O)C</smiles> <smiles>O1[C@H](O[C@@H]2C(=C[C@H](N[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3C)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]8O[C@@H]([C@@H](N[C@H]9C=C([C@@H](O[C@H]%10O[C@@H]([C@@H](O[C@H]%11O[C@@H]([C@@H](N[C@H]%12C=C([C@@H](O)[C@@H]([C@H]%12O)O)CO)[C@@H]([C@H]%11O)O)C)[C@@H]([C@H]%10O)O)CO)[C@@H]([C@H]9O)O)CO)[C@@H]([C@H]8O)O)C</smiles> is Acarviostatin III03. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C1CC(=O)C2=CC=CC=C2C1=NC3=CC(=C(C(=C3)Cl)O)Cl</smiles> is a member of the class of imines that is 2,3-dihydro-1,4-naphthoquinone imine in which the imine hydrogen has been replaced by a 3,5-dichloro-4-hydroxyphenyl group. It is a member of tetralins, an imine, a chlorophenol and a dichlorobenzene.


The molecule <smiles>OCC(CO)OP([O-])(=O)[O-].[Na+].[Na+].O.O.O.O</smiles> <smiles>OCC(CO)OP([O-])(=O)[O-].[Na+].[Na+].O.O.O.O</smiles> is A hydrate that is the tetrahydrate form of sodium glycerol 2-phosphate. It is also related to or classified as hydrate .


The molecule <smiles>C(CO)[NH+](CCO)CCS(=O)(=O)[O-]</smiles> is a BES and a 1,1-diunsubstituted alkanesulfonate. It is a conjugate acid of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonate. It is a tautomer of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid.


The molecule <smiles>OC(=O)CNC(=O)CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OC(=O)CNC(=O)CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A glycine derivative whose structure comprises a glycine core carrying an N-[5-(p-nitrophenoxy)-5-oxopentanoyl] substituent.  It is also related to or classified as carboxylic ester  . It is also related to or classified as glycine derivative , C-nitro compound .


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)C</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)C</smiles> is 1-cyclohexyl-3-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC[C@@](C)(O)[C@]1([H])C=C(CC[C@]2(C)O)C(C)C</smiles> <smiles>[H][C@]12CC[C@@](C)(O)[C@]1([H])C=C(CC[C@]2(C)O)C(C)C</smiles> is (-)-alismoxide. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CN(C)S(=O)(=O)N(C1=CC=CC=C1)SC(F)(Cl)Cl</smiles> is a member of the class of sulfamides that is sulfamide in which the hydrogens attached to one of the nitrogens are replaced by methyl groups, while those attached to the other nitrogen are replaced by a phenyl and a [dichloro(fluoro)methyl]sulfanediyl group. A fungicide introduced in 1965 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as an acaricide and an antifungal agrochemical. It is a member of sulfamides, an organofluorine compound, an organochlorine compound and a phenylsulfamide fungicide. It derives from a sulfamide.


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=NC=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=NC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC[NH+]=C(N)N)C[NH3+]</smiles> is the dication resulting from deprotonation of the amino and guanidino groups of agmatine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an agmatine.


The molecule <smiles>CCCC[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2CC4=CC=CC=C4)C5=CC=CC=C5Cl</smiles> is an organic cation that is DH334 lacking the bromide couterion. It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.


The molecule <smiles>CCCC(=O)OCOP(=O)(OCOC(=O)CCC)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)O)O</smiles> is a phosphatidylinositol trisphosphate that is 1D-myo-inositol 1,4,5-trisphosphate in which all all six phosphate hydrogens have been replaced by butyryloxymethyl groups. It is a cell-permeant analogue of inositol 1,4,5-trisphosphate and an agonist of the inositol 1,4,5-trisphosphate receptor. It has a role as an IP3 receptor agonist. It derives from a 1D-myo-inositol 1,4,5-trisphosphate.


The molecule <smiles>OC(=O)CNC(=O)CCCC(=O)OCc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OC(=O)CNC(=O)CCCC(=O)OCc1ccc(cc1)[N+]([O-])=O</smiles> is A glycine derivative whose structure comprises a glycine core carrying an N-[5-(p-nitrobenzyloxy)-5-oxopentanoyl] substituent.  It is also related to or classified as carboxylic ester  . It is also related to or classified as glycine derivative , C-nitro compound .


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


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2CCC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2CCC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(cyclobutylmethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>O[C@H](Cc1ccc(O)cc1)C([O-])=O</smiles> <smiles>O[C@H](Cc1ccc(O)cc1)C([O-])=O</smiles> is (R)-3-(4-hydroxyphenyl)lactate. It is also related to or classified as 3-(4-hydroxyphenyl)lactate  . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid anion  .


The molecule <smiles>[H][C@]12CCC(=O)[C@@]1([H])[C@]2([H])[C@@H](CCC(C)=O)C(C)C</smiles> <smiles>[H][C@]12CCC(=O)[C@@]1([H])[C@]2([H])[C@@H](CCC(C)=O)C(C)C</smiles> is Saniculamoid D. It has the role of metabolite . It is also related to or classified as cyclohexanones .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O</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. Its functional parent is 3-amino-3,6-dideoxy-alpha-D-galactopyranose . It is a conjugate acid of dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>C1CCN2C(=O)SC(=NC3=CC(=C(C=C3F)Cl)SCC(=O)O)N2C1</smiles> is a thiadiazolopyridazine that is 3-iminotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-one in which the exocyclic nitrogen has been substituted by a 5-[(carboxymethyl)thio]-4-chloro-2-fluorophenyl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding methyl ester proherbicide, fluthiacet-methyl) for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is an organic sulfide, a monocarboxylic acid, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine.


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 6alpha-hydroxy steroid, a 7alpha-hydroxy steroid and an amino sulfonic acid. It derives from a cholic acid. It is a conjugate acid of a taurohyocholate.


The molecule <smiles>[C@H](CCCC([O-])=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)OO</smiles> <smiles>[C@H](CCCC([O-])=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)OO</smiles> is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is also related to or classified as (5S)-hydroperoxy-18-hydroxy-EPE(1-)  .


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


The molecule <smiles>CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NN=C(S3)CC)O</smiles> is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-ethyl-1,3,4-thiadizole. It is a monocarboxylic acid amide, a monohydroxyquinoline, a quinolone and a member of thiadiazoles.


The molecule <smiles>[H][C@]12CC[C@@](C)(O)[C@@]1([H])C[C@@H]([C@@H](O)C[C@@]2(C)O)C(C)(C)O</smiles> <smiles>[H][C@]12CC[C@@](C)(O)[C@@]1([H])C[C@@H]([C@@H](O)C[C@@]2(C)O)C(C)(C)O</smiles> is Saniculamoid C. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is N-acetyl-beta-D-glucosamine 6-phosphate. It is a conjugate acid of N-acetyl-beta-D-glucosamine 6-phosphate(2-) . It is also related to or classified as N-acetyl-D-glucosamine 6-phosphate  .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(5S,6S,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/CC(C)(C)O)/C)/C</smiles> is a carotenol that is (3'E)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a hydride of a torulene.


The molecule <smiles>CCN(CC)C(=S)S</smiles> is a member of the class of dithiocarbamic acids that is diethylcarbamic acid in which both of the oxygens are replaced by sulfur. It has a role as a chelator. It is a conjugate acid of a diethyldithiocarbamate.


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,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5-formyltetrahydrofolic acid. It is a conjugate base of a 5-formyltetrahydrofolic acid.


The molecule <smiles>[H][C@@]1(CCC(=O)C(\C)=C\C=C(/O)C(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> <smiles>[H][C@@]1(CCC(=O)C(\C)=C\C=C(/O)C(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid that has 1E,2Z geometry. It is a conjugate acid of (1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate . It is also related to or classified as 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid  .


The molecule <smiles>[H][C@@]12O[C@]1(CO)CC[C@H](O)[C@@]1(C)CC[C@H](C(C)C)[C@@]21[H]</smiles> <smiles>[H][C@@]12O[C@]1(CO)CC[C@H](O)[C@@]1(C)CC[C@H](C(C)C)[C@@]21[H]</smiles> is Saniculamoid B. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O.C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O.C(=C/C(=O)O)\\C(=O)O</smiles> is a fumarate salt prepared from cobimetinib by reaction of one molecule of fumaric acid for every two molecules of cobimetinib. An inhibitor of mitogen-activated protein kinase that is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a fumarate salt and an organoammonium salt. It contains a cobimetinib(1+).


The molecule <smiles>C[C@]12C[C@]34C[C@]1(C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O)O2)O</smiles> is a polycyclic cage that is the methyl ester derivative of 7-hydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, a tertiary alcohol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.


The molecule <smiles>C1[C@@H](OP(=O)(OP(=O)(O1)[O-])[O-])C(=O)[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and carboxy groups of cyclic 2,3-bisphospho-D-glyceric acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate acid of a cyclic 2,3-bisphospho-D-glyceric acid.


The molecule <smiles>[H][C@@]1(CCC(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> <smiles>[H][C@@]1(CCC(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5, a methyl substituent at position 7a and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has the role of bacterial metabolite . It is a conjugate acid of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate .   It is also related to or classified as diketone  . It is also related to or classified as dioxo monocarboxylic acid , carbobicyclic compound .


The molecule <smiles>[O-]Cl(=O)=O.[Na+]</smiles> is an inorganic sodium salt that has chlorate as the counter-ion. An oxidising agent, it is used for bleaching paper and as a herbicide. It is also used in the manufacture of dyes, explosives and matches. It has a role as a herbicide. It is an inorganic sodium salt and a chlorate salt.


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


The molecule <smiles>CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-]</smiles> is the monocarboxylic acid anion formed by deprotonating ceftizoxime at the carboxyl oxygen. It is a conjugate base of a ceftizoxime.


The molecule <smiles>[H][C@@]12[C@H](CC[C@]1(C)[C@H]1CC[C@H](C=O)[C@@H]2O1)C(C)C</smiles> <smiles>[H][C@@]12[C@H](CC[C@]1(C)[C@H]1CC[C@H](C=O)[C@@H]2O1)C(C)C</smiles> is Saniculamoid A, rel-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)[O-])[NH3+])O)O</smiles> is zwitterionic form of S-inosyl-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-inosyl-L-homocysteine.


The molecule <smiles>C[C@@H]1[C@](C2=C(O1)C3=C(C=C(C=C3)OC)OC2=O)(C)CC/C=C(\\C)/CC4=CC(=CO4)C</smiles> is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.


The molecule <smiles>[NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O</smiles> <smiles>[NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 5-hydroxy-L-tryptophan; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C1([C@]2([C@](CCC1)([C@H](C(=CC2)CO)CO)C)[H])(C)C</smiles> <smiles>C1([C@]2([C@](CCC1)([C@H](C(=CC2)CO)CO)C)[H])(C)C</smiles> is A member of the class of octahydronaphthalenes that is drimenol in which a hydrogen of the allylic methyl group has been replaced by a hydroxy group. It has the role of quorum sensing inhibitor . It has the role of plant metabolite . Its functional parent is drimenol . It is also related to or classified as allylic alcohol  . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid .


The molecule <smiles>[C@@H]1(C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(CC1=O)C)C=C)C)[H])(C)C)O</smiles> <smiles>[C@@H]1(C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(CC1=O)C)C=C)C)[H])(C)C)O</smiles> is A diterpenoid that is ent-cassa-12,15-diene carrying oxo and hydroxy substituents at positions 2 and 3beta respectively. It has the role of plant metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclic terpene ketone .


The molecule <smiles>N[C@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O</smiles> <smiles>N[C@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O</smiles> is the D-enantiomer of 5-hydroxytryptophan. It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as 5-hydroxytryptophan  . It is also related to or classified as D-tryptophan derivative .


The molecule <smiles>[O-][Mn](=O)(=O)=O</smiles> <smiles>[O-][Mn](=O)(=O)=O</smiles> is permanganate. It is also related to or classified as manganese oxoanion , monovalent inorganic anion .


The molecule <smiles>C1C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(CC1=O)C)C=C)C)[H])(C)C</smiles> <smiles>C1C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(CC1=O)C)C=C)C)[H])(C)C</smiles> is A diterpenoid that is ent-cassa-12,15-diene in which the methylene hydrogens at position 2 have been replaced by a keto group. It has the role of plant metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as cyclic terpene ketone .


The molecule <smiles>[B-]</smiles> <smiles>[B-]</smiles> is boride(1-). It is also related to or classified as monoatomic monoanion  . It is also related to or classified as monoatomic boron .


The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> <smiles>CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of pikromycin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[C@@H]1(C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(C[C@H]1O)C)C=C)C)[H])(C)C)O</smiles> <smiles>[C@@H]1(C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(C[C@H]1O)C)C=C)C)[H])(C)C)O</smiles> is A diterpenoid that is ent-cassa-12,15-diene in which the hydrogens at positions 2beta and 3beta have been replaced by hydroxy groups. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O</smiles> <smiles>NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O</smiles> is A member of the class of  benzamides obtained by formal condensation of the 1- and 6-amino groups of hexane-1,2,6-triamine with the carboxy groups from two molecules of 2,3-dihydroxybenzoic acid followed by reduction of the amide carbonyl at position 5 to a hydroxy group. It has the role of siderophore . It has the role of bacterial metabolite . Its functional parent is 2,3-dihydroxybenzoic acid .  It is also related to or classified as catechols  . It is also related to or classified as benzamides .


The molecule <smiles>C1C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(C[C@H]1O)C)C=C)C)[H])(C)C</smiles> <smiles>C1C([C@@]2([H])CC[C@@]3([C@@H](C(=CC[C@@]3([H])[C@@]2(C[C@H]1O)C)C=C)C)[H])(C)C</smiles> is A diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 2beta has been replaced by a hydroxy group. It has the role of plant metabolite . It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>[B+3]</smiles> <smiles>[B+3]</smiles> is boron(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as monoatomic boron .


The molecule <smiles>[C@H]1(C(C)(C)[C@]2([H])CC=C3C[C@](CC[C@@]3([H])[C@]2(CC1)C)(C)C=C)O</smiles> <smiles>[C@H]1(C(C)(C)[C@]2([H])CC=C3C[C@](CC[C@@]3([H])[C@]2(CC1)C)(C)C=C)O</smiles> is A pimarane diterpenoid in which the hydrogen at position 3beta has been replaced by a hydroxy group. It has the role of plant metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as pimarane diterpenoid .


The molecule <smiles>C=12C(=O)NC(N)=NC1N[C@]3([C@@](N2)(C4=C([C@@H](COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@H](N6C=7N=CN=C(C7N=C6)N)O5)O)O)[O-])[O-])O3)S[Mo-](S4)(=O)(=O)[O-])[H])[H]</smiles> <smiles>C=12C(=O)NC(N)=NC1N[C@]3([C@@](N2)(C4=C([C@@H](COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@H](N6C=7N=CN=C(C7N=C6)N)O5)O)O)[O-])[O-])O3)S[Mo-](S4)(=O)(=O)[O-])[H])[H]</smiles> is major species at pH 7.3. It is also related to or classified as Mo-molybdopterin cofactor , organophosphate oxoanion .


The molecule <smiles>CC(=O)N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> is trianion of N-acetyl-L-gamma-glutamyl phosphate arising from deprotonation of carboxy and phosphate groups; 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 N-acyl-L-alpha-amino acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=C(C(C)C)C(=C(C2=C1CC[C@@]3([C@@]2(CCCC3(C)C)CO)[H])O)O</smiles> <smiles>C1=C(C(C)C)C(=C(C2=C1CC[C@@]3([C@@]2(CCCC3(C)C)CO)[H])O)O</smiles> is an abietane diterpenoid that is ferruginol in which a hydrogen of the bridgehead methyl group and the hydrogen ortho to the phenolic hydroxy group have both been replaced by hydroxy groups. It has the role of plant metabolite . Its functional parent is ferruginol . It is also related to or classified as primary alcohol  . It is also related to or classified as catechols  . It is also related to or classified as abietane diterpenoid , carbotricyclic compound , meroterpenoid .


The molecule <smiles>[B+]</smiles> <smiles>[B+]</smiles> is boron(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as monoatomic boron .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is [(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl][1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


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(C(C(C)C)O)=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(C(C(C)C)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyisovaleric acid. Its functional parent is 2-hydroxy-3-methylbutyric acid . It is a conjugate acid of 2-hydroxyisovaleryl-CoA(4-) . It is also related to or classified as 2-hydroxy-3-methylacyl-CoA  . It is also related to or classified as hydroxy fatty acyl-CoA , short-chain fatty acyl-CoA .


The molecule <smiles>CCCCCC[C@@H](O)C\C=C\CCCCCCCC(O)=O</smiles> <smiles>CCCCCC[C@@H](O)C\C=C\CCCCCCCC(O)=O</smiles> is A straight-chain, 18:1, long-chain fatty acid having a trans- double bond at position 9 and an R-oriented hydroxy group at position 12. Its functional parent is elaidic acid .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid , straight-chain fatty acid .


The molecule <smiles>C1=C(C(C)C)C(=C(C2=C1C(C[C@@]3([C@@]2(CCCC3(C)C)CO)[H])=O)O)O</smiles> <smiles>C1=C(C(C)C)C(=C(C2=C1C(C[C@@]3([C@@]2(CCCC3(C)C)CO)[H])=O)O)O</smiles> is an abietane diterpenoid that is 11-hydroxysugiol in which one of the hydrogens of the methyl group attached to a ring junction has been replaced by a hydroxy group. It has the role of antioxidant . It has the role of plant metabolite . Its functional parent is 11-hydroxysugiol . Its functional parent is 11,20-dihydroxyferruginol . Its functional parent is ferruginol . It is also related to or classified as primary alcohol  . It is also related to or classified as catechols  . It is also related to or classified as cyclic terpene ketone , abietane diterpenoid , carbotricyclic compound , meroterpenoid .


The molecule <smiles>COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12</smiles> <smiles>COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12</smiles> is Aricine. It is also related to or classified as methyl ester  . It is also related to or classified as yohimban alkaloid .


The molecule <smiles>[O-]S(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS([O-])(=O)=O)cc2)cc1</smiles> <smiles>[O-]S(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS([O-])(=O)=O)cc2)cc1</smiles> is dianion of oxidized Watasenia luciferin arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion  .


The molecule <smiles>C1=C(C(C)C)C(=C(C2=C1C(C[C@@]3([C@@]2(CCCC3(C)C)C)[H])=O)O)O</smiles> <smiles>C1=C(C(C)C)C(=C(C2=C1C(C[C@@]3([C@@]2(CCCC3(C)C)C)[H])=O)O)O</smiles> is an abietane diterpenoid that is sugiol in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. 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 plant metabolite . Its functional parent is sugiol . Its functional parent is ferruginol . It is also related to or classified as catechols  . It is also related to or classified as cyclic terpene ketone , abietane diterpenoid , carbotricyclic compound , meroterpenoid .


The molecule <smiles>O=C(NS(CC=1C=CC=CC1C(OC)=O)(=O)=O)NC2=NC(=CC(=N2)OC)OC</smiles> <smiles>O=C(NS(CC=1C=CC=CC1C(OC)=O)(=O)=O)NC2=NC(=CC(=N2)OC)OC</smiles> is the methyl ester of bensulfuron. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It is not licensed for use within the UK. 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 bensulfuron . It is also related to or classified as methyl ester  .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as aromatic ether , pyrimidines .


The molecule <smiles>C1=C(C(C)C)C(=CC2=C1C(C[C@@]3([C@@]2(CCCC3(C)C)C)[H])=O)O</smiles> <smiles>C1=C(C(C)C)C(=CC2=C1C(C[C@@]3([C@@]2(CCCC3(C)C)C)[H])=O)O</smiles> is an abietane diterpenoid that is ferruginol in which the methylene group para to the phenolic hydroxy group has been substituted by an oxo group. It has the role of antioxidant . It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of radical scavenger . It has the role of plant metabolite . Its functional parent is ferruginol . It is also related to or classified as phenols  . It is also related to or classified as cyclic terpene ketone , abietane diterpenoid , carbotricyclic compound , meroterpenoid .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2[C@@H](O)[C@H](O)C(O[C@H]2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(OC)C=C5)CO)CO)[C@@H]6OC([C@@H](O)[C@H](O)C6O[C@@H]7OC([C@H](O)C(O)[C@@H]7O)C)CO</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2[C@@H](O)[C@H](O)C(O[C@H]2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(OC)C=C5)CO)CO)[C@@H]6OC([C@@H](O)[C@H](O)C6O[C@@H]7OC([C@H](O)C(O)[C@@H]7O)C)CO</smiles> is Acacetin 7-rhamnosyl-(1->2)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O[C@H]1[C@H]([C@@H](O[C@H]([C@@H]1O)C)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)C)OCCCCCN)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)=O)O)O)O)O)O)O</smiles> <smiles>O[C@H]1[C@H]([C@@H](O[C@H]([C@@H]1O)C)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)C)OCCCCCN)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)=O)O)O)O)O)O)O</smiles> is A linear tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl-(1->2)-alpha-L-rhamnosyl trisaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>C[C@]1(O)CC(=O)c2c(C1)ccc1C(=O)c3c(O)cccc3C(=O)c21</smiles> <smiles>C[C@]1(O)CC(=O)c2c(C1)ccc1C(=O)c3c(O)cccc3C(=O)c21</smiles> is an angucycline antibiotic that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 3 and 8 and a methyl group at position 3 (the 3R stereoisomer) ring system. It is an antibiotic isolated from Streptomyces sp. It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  . It is also related to or classified as cyclic ketone , angucycline antibiotic .


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(C(CCCCCCCC)O)=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(C(CCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxydecanoic acid. Its functional parent is 2-hydroxydecanoic acid . It is a conjugate acid of 2-hydroxydecanoyl-CoA(4-) . It is also related to or classified as hydroxy fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>S(OCC(CC)C(O)=O)(O)(=O)=O</smiles> <smiles>S(OCC(CC)C(O)=O)(O)(=O)=O</smiles> is 2-[(sulfooxy)methyl]butanoic acid. It is also related to or classified as alkyl sulfate , fatty acid derivative .


The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)C)O[C@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)C)OCCCCCN)O)O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)C)O[C@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)C)OCCCCCN)O)O)O)O</smiles> is A tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl trisaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCC(O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(O)CCCCCCCCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 12. It has the role of animal metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentacosanol .


The molecule <smiles>C1=[N+](CCC1)CCCC=O</smiles> <smiles>C1=[N+](CCC1)CCCC=O</smiles> is major species at pH 7.3. It is also related to or classified as aldehyde  . It is also related to or classified as 1-pyrrolinium  .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)O)O)OCCCCCN</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)O)O)OCCCCCN</smiles> is A disaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-6 an alpha-D-glucosyluronic acid residue. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CC([C@H]1CC[C@@]2(C)[C@]1(C[C@]3(C(C)=C4CC[C@H](C)[C@@]4(CCC(C)=C3C2)[H])[H])[H])C</smiles> <smiles>CC([C@H]1CC[C@@]2(C)[C@]1(C[C@]3(C(C)=C4CC[C@H](C)[C@@]4(CCC(C)=C3C2)[H])[H])[H])C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Kitasatospora viridis. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as organic tetracyclic compound , polycyclic olefin .


The molecule <smiles>CC(C)[C@H]1CC[C@]2([C@@]1([H])CCC(C)=CCCC(C)=CCCC(C=C2)=C)C</smiles> <smiles>CC(C)[C@H]1CC[C@]2([C@@]1([H])CCC(C)=CCCC(C)=CCCC(C=C2)=C)C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Streptomyces violens. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as bicyclic compound , polycyclic olefin .


The molecule <smiles>[C@@]12(C([C@@]3(CC(CC[C@@]3(CC1)C)(C)C)[H])=CC[C@]4([C@]2(C[C@H]([C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])O)C)[H])C</smiles> <smiles>[C@@]12(C([C@@]3(CC(CC[C@@]3(CC1)C)(C)C)[H])=CC[C@]4([C@]2(C[C@H]([C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])O)C)[H])C</smiles> is A pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 6beta positions have been replaced by hydroxy groups. Found in the seeds of the downy thorn-apple, Datura innoxia. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>OC(C(C(S)C(O)=O)S)=O.[99Tc]</smiles> <smiles>OC(C(C(S)C(O)=O)S)=O.[99Tc]</smiles> is Technetium Tc 99m succimer. It is also related to or classified as thia fatty acid .


The molecule <smiles>Cc1cc2nc3c(nc(=O)[nH]c3=O)[nH]c2cc1C</smiles> <smiles>Cc1cc2nc3c(nc(=O)[nH]c3=O)[nH]c2cc1C</smiles> is A 7,8-dimethylbenzo[g]pteridine-2,4-dione that is  isoalloxazine substituted by methyl groups at positions 7 and 8. Its functional parent is isoalloxazine . It is also related to or classified as 7,8-dimethylbenzo[g]pteridine-2,4-dione .


The molecule <smiles>CC(C)[C@H]1CC=C2[C@]1(C)C[C@@]3([H])C45C(C)C3([C@H](CC[C@]5([C@H](CC4)C)[H])C)C2</smiles> <smiles>CC(C)[C@H]1CC=C2[C@]1(C)C[C@@]3([H])C45C(C)C3([C@H](CC[C@]5([C@H](CC4)C)[H])C)C2</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Kitasatospora viridis. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as organic pentacyclic compound , polycyclic olefin .


The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)C)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)C)OCCCCCN)O)O)O)O</smiles> <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)C)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)C)OCCCCCN)O)O)O)O</smiles> is A trisaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl disaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as trisaccharide derivative .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> is A UDP-N-acetyl-mannosaminouronic acid in which the N-acetyl-mannosaminouronic acid fragment has D-configuration. Its functional parent is N-acetyl-D-mannosaminouronic acid . It is a conjugate acid of UDP-N-acetyl-D-mannosaminouronate(3-) . It is also related to or classified as UDP-N-acetylmannosaminouronic acid .


The molecule <smiles>O1[C@](C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C=C(O)C5=C3OC(=CC5=O)C6=CC=C(O)C=C6)[H]</smiles> <smiles>O1[C@](C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C=C(O)C5=C3OC(=CC5=O)C6=CC=C(O)C=C6)[H]</smiles> is Vitexin 7-O-glucoside 2''-p-coumarate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=2[C@@H](C(=C(OC1=CC(=CC2O)O)C3=CC=C(C=C3)O)[O-])O</smiles> <smiles>C1=2[C@@H](C(=C(OC1=CC(=CC2O)O)C3=CC=C(C=C3)O)[O-])O</smiles> is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucopelargonidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>[Tc](=O)([O-])(=O)=O.[NH4+]</smiles> <smiles>[Tc](=O)([O-])(=O)=O.[NH4+]</smiles> is Ammonium pertechnetate. It has the role of NMR chemical shift reference compound . It is also related to or classified as inorganic molecular entity .


The molecule <smiles>O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)C)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)C)OCCCCCN)O)O</smiles> <smiles>O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)C)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)C)OCCCCCN)O)O</smiles> is A disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl residue. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1</smiles> <smiles>NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1</smiles> is A 2-[(diphenylmethyl)sulfinyl]acetamide that has R configuration at the sulfur atom. Like its racemate, modafinil, it is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. Peak concentration in the blood later occurs later following administration than with modafinil, so it is thought that armodafinil may be more effective than modafinil in treating people with excessive daytime sleepiness. It has the role of central nervous system stimulant . It has the role of eugeroic . It is also related to or classified as 2-[(diphenylmethyl)sulfinyl]acetamide  .


The molecule <smiles>CC(C)=CCCC([C@@]1([C@]2([C@H](CC[C@]2([C@@]3(CC[C@]13[H])C)[H])C)[H])[H])=C</smiles> <smiles>CC(C)=CCCC([C@@]1([C@]2([C@H](CC[C@]2([C@@]3(CC[C@]13[H])C)[H])C)[H])[H])=C</smiles> is A diterpene that is produced by a multifunctional terpene synthase from Streptomyces xinghaiensis. It has the role of bacterial metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , tricyclic diterpenoid .


The molecule <smiles>C1=2[C@@H](C(=C(OC1=CC(=CC2O)O)C3=CC=C(C(=C3)O)O)[O-])O</smiles> <smiles>C1=2[C@@H](C(=C(OC1=CC(=CC2O)O)C3=CC=C(C(=C3)O)O)[O-])O</smiles> is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucocyanidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .


The molecule <smiles>O=C(NN=C1CCCCC1)C(=O)NN=C2CCCCC2</smiles> <smiles>O=C(NN=C1CCCCC1)C(=O)NN=C2CCCCC2</smiles> is Cuprizon. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-beta-D-mannosaminouronic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>O([C@@H]1C(O)[C@H](O)[C@H](OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)[C@@H]5OC([C@@H](O)C(O)C5O)COC(=O)C</smiles> <smiles>O([C@@H]1C(O)[C@H](O)[C@H](OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)[C@@H]5OC([C@@H](O)C(O)C5O)COC(=O)C</smiles> is Multiflorin A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O[C@H]1[C@H]([C@@H](O[C@H]([C@@H]1O)C)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)C)OCCCCCN)O)O</smiles> <smiles>O[C@H]1[C@H]([C@@H](O[C@H]([C@@H]1O)C)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)C)OCCCCCN)O)O</smiles> is A disaccharide derivative consisting of two alpha-L-rhamnosyl residues linked (1->3) and at the reducing end linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>S(C1=CC(C(C)(C)C)=C(OC(=O)CCC(O)=O)C(C(C)(C)C)=C1)C(SC2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2)(C)C</smiles> <smiles>S(C1=CC(C(C)(C)C)=C(OC(=O)CCC(O)=O)C(C(C)(C)C)=C1)C(SC2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2)(C)C</smiles> is Succinobucol. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12</smiles> <smiles>CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12</smiles> is A member of the class of benzimidazoles that is the methyl ester of  [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamic acid. A foliar fungicide used to control a wide range of Ascomycetes and Fungi Imperfecti in a wide range of crops. It has the role of acaricide . It has the role of anthelminthic drug . It has the role of tubulin modulator . It has the role of microtubule-destabilising agent . It has the role of antifungal agrochemical . It is also related to or classified as aromatic amide , benzimidazole fungicide , benzimidazolylcarbamate fungicide , carbamate ester , benzimidazoles .


The molecule <smiles>[C@@]12(C([C@@]3(CC(CC[C@@]3([C@H](C1)O)C([O-])=O)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C</smiles> <smiles>[C@@]12(C([C@@]3(CC(CC[C@@]3([C@H](C1)O)C([O-])=O)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of cochalic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>COc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1OC</smiles> <smiles>COc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1OC</smiles> is A butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dimethoxyphenyl)nonyl substituent at the 5-position. It is also related to or classified as butan-4-olide , dimethoxybenzene .


The molecule <smiles>[C@@]12(C([C@@]3(CC(CC[C@@]3([C@H](C1)O)C)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C</smiles> <smiles>[C@@]12(C([C@@]3(CC(CC[C@@]3([C@H](C1)O)C)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C</smiles> is A pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 16beta positions have been replaced by hydroxy groups. It has the role of antitubercular agent . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>S(OC1=CC=C(\C=C\C(O)C2=C(O)C(OC3OC(C(O)C(O)C3O)CO)=C(O)C=C2O)C=C1)(O)(=O)=O</smiles> <smiles>S(OC1=CC=C(\C=C\C(O)C2=C(O)C(OC3OC(C(O)C(O)C3O)CO)=C(O)C=C2O)C=C1)(O)(=O)=O</smiles> is {4-[(1E)-3-hydroxy-3-(2,4,6-trihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C=12[C@]3(C)[C@@]([H])(CCC1C=C(C(=C2)O)C(C)C)C(C[C@@H](C3)O)(C)C</smiles> <smiles>C=12[C@]3(C)[C@@]([H])(CCC1C=C(C(=C2)O)C(C)C)C(C[C@@H](C3)O)(C)C</smiles> is A meroterpenoid that is ferruginol which has been substituted by an alpha-hydroxy group at position 6. It has the role of plant metabolite . Its functional parent is ferruginol . It is also related to or classified as abietane diterpenoid , carbotricyclic compound , meroterpenoid .


The molecule <smiles>C1CC([C@]2([C@](C1)(C3=C(CC2)C=C(C(=C3O)O)C(C)C)C(=O)[O-])[H])(C)C</smiles> <smiles>C1CC([C@]2([C@](C1)(C3=C(CC2)C=C(C(=C3O)O)C(C)C)C(=O)[O-])[H])(C)C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of carnosic acid. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as abietane diterpenoid , carbotricyclic compound .


The molecule <smiles>C=12[C@]3(C)[C@@]([H])(CCC1C=C(C(=C2O)O)C(C)C)C(CCC3)(C)C</smiles> <smiles>C=12[C@]3(C)[C@@]([H])(CCC1C=C(C(=C2O)O)C(C)C)C(CCC3)(C)C</smiles> is an abietane diterpenoid that is ferruginol in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. It has the role of plant metabolite . Its functional parent is ferruginol . It is also related to or classified as catechols  . It is also related to or classified as abietane diterpenoid , carbotricyclic compound , meroterpenoid .


The molecule <smiles>C=1NC(=C(N1)C(=O)N)N=NN(C)C</smiles> <smiles>C=1NC(=C(N1)C(=O)N)N=NN(C)C</smiles> is A monocarboxylic acid amide that is 1H-imidazole-4-carboxamide which is substituted at position 5 by a 3,3-dimethyltriaz-1-en-1-yl group. It is used for the treatment of metastatic malignant melanoma, and in combination with other drugs for the treatment of Hodgkin's disease and soft-tissue sarcoma. It has the role of alkylating agent . It has the role of antineoplastic agent . It has the role of prodrug . It has the role of carcinogenic agent .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as triazene derivative  . It is also related to or classified as imidazoles .


The molecule <smiles>CN(C)\N=N\C1=C(N=CN1)C(N)=O</smiles> <smiles>CN(C)\N=N\C1=C(N=CN1)C(N)=O</smiles> is A dacarbazine in which the N=N double bond adopts a trans-configuration. It is also related to or classified as dacarbazine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 2. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentacosanol .


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(C(CCCCCC)O)=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(C(CCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyoctanoic acid. Its functional parent is 2-hydroxyoctanoic acid . It is a conjugate acid of 2-hydroxyoctanoyl-CoA(4-) . It is also related to or classified as hydroxy fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>CCOC(C[NH+]1CC[NH+](CC(C)C(=O)c2ccccc2)CC1)c1ccccc1</smiles> <smiles>CCOC(C[NH+]1CC[NH+](CC(C)C(=O)c2ccccc2)CC1)c1ccccc1</smiles> is an organic cation obtained by protonation of the two tertiary amino groups of eprazinone. It is a conjugate acid of eprazinone . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[Cs+].[O-][N+]([O-])=O</smiles> <smiles>[Cs+].[O-][N+]([O-])=O</smiles> is the inorganic nitrate salt of caesium. It has the role of NMR chemical shift reference compound . It is also related to or classified as inorganic caesium salt , inorganic nitrate salt .


The molecule <smiles>C(=O)(CCCCCCCC(O)=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COCCCCCCCCCCCCCCCC</smiles> <smiles>C(=O)(CCCCCCCC(O)=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COCCCCCCCCCCCCCCCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 8-carboxyoctanoyl respectively. It has the role of PPARgamma agonist . Its functional parent is nonanedioic acid . It is a conjugate acid of 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine(1-) . It is also related to or classified as oxidized 1-O-alkyl-2-acyl-sn-glycero-3-phosphocholine zwitterion  .


The molecule <smiles>CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C\C=C\C(O)=C1/C(=O)NC(C(O)c2ccc(O)cc2)C1=O</smiles> <smiles>CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C\C=C\C(O)=C1/C(=O)NC(C(O)c2ccc(O)cc2)C1=O</smiles> is militarinone B. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>[O-]C(=O)COc1ccccc1</smiles> <smiles>[O-]C(=O)COc1ccccc1</smiles> is A monocarboxylic acid anion that is the conjugate base of phenoxyacetic acid. It has the role of human xenobiotic metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)C)O[C@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)C)OCCCCCN)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(O)=O)O)O)O)O)O)O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)C)O[C@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)C)OCCCCCN)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(O)=O)O)O)O)O)O)O)O)O</smiles> is A branched hexasaccharide derivative consisting of a linear tetrasaccharide unit of beta-L-rhamnose, beta-D-glucose, and two alpha-L-rhamnose residues, linked sequentially (1->4), (1->3) and (1->3), to the non-reducing-end alpha-L-rhamnose residue is also linked (1->2) an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl disaccharide branch, the whole linked glycosidically to a 5-aminopentyl group. It is also related to or classified as glycoside  . It is also related to or classified as hexasaccharide derivative .


The molecule <smiles>N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> <smiles>N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is hexanoic acid with four hydroxy groups at C-3, C-4, C-5, C-6, and an amino group at C-2. It has the role of bacterial metabolite . Its functional parent is D-gluconic acid . It is a conjugate acid of 2-amino-2-deoxy-D-gluconate . It is also related to or classified as gluconic acid derivative .


The molecule <smiles>OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl</smiles> <smiles>OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl</smiles> is A disaccharide derivative consisting of 4-chloro-4-deoxy-alpha-D-galactopyranose and 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose units linked by a glycosidic bond. It has the role of xenobiotic . It has the role of sweetening agent . It has the role of environmental contaminant . It is also related to or classified as organochlorine compound  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>B(OB=O)=O</smiles> <smiles>B(OB=O)=O</smiles> is A boron oxide with formula B2O3. It is also related to or classified as boron oxide .


The molecule <smiles>O[C@@H]([C@H](O)C(=O)COP(O)(=O)O)COP(O)(=O)O</smiles> <smiles>O[C@@H]([C@H](O)C(=O)COP(O)(=O)O)COP(O)(=O)O</smiles> is A xylulose phosphate that is D-xylulose carrying two phospho groups at positions 1 and 5. It has the role of EC 4.1.1.39 (ribulose-bisphosphate carboxylase) inhibitor . Its functional parent is D-xylulose . It is a conjugate acid of D-xylulose 1,5-bisphosphate(4-) . It is also related to or classified as xylulose phosphate .


The molecule <smiles>[Pd-2](Cl)(Cl)(Cl)(Cl)(Cl)Cl.[K+].[K+]</smiles> <smiles>[Pd-2](Cl)(Cl)(Cl)(Cl)(Cl)Cl.[K+].[K+]</smiles> is Potassium hexachloropalladate(IV). It has the role of NMR chemical shift reference compound . It is also related to or classified as inorganic potassium salt .


The molecule <smiles>C1(=CC=C(CN)C=C1)S(=O)(=O)N.C=1(S(NC(N)=S)(=O)=O)C=CC(N)=CC1</smiles> <smiles>C1(=CC=C(CN)C=C1)S(=O)(=O)N.C=1(S(NC(N)=S)(=O)=O)C=CC(N)=CC1</smiles> is Sulfatolamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl</smiles> <smiles>CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl</smiles> is thiamphenicol. It has the role of antimicrobial agent . It has the role of immunosuppressive agent . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as sulfone  .


The molecule <smiles>C([C@@H](N)CSN=O)(=O)O</smiles> <smiles>C([C@@H](N)CSN=O)(=O)O</smiles> is an L-cysteine derivative in which the sulfur atom carries a nitroso substituent.  A cell-permeable low-molecular-weight nitrosothiol and nitric oxide donor. It has the role of vasodilator agent . It has the role of hematologic agent . It has the role of platelet aggregation inhibitor . It is also related to or classified as nitrosothio compound  . It is also related to or classified as L-cysteine derivative .


The molecule <smiles>CCCCCCCCCCCCC(O)CCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC(O)CCCCCCCCCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 13. It has the role of anxiolytic drug . It has the role of animal metabolite . It has the role of plant metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentacosanol .


The molecule <smiles>CC(C1=C2CC3[C@@]4(CC[C@@H]([C@]3(C[C@@]2(C)CC1)[H])C)[C@@H](C)CCC=C4C)C</smiles> <smiles>CC(C1=C2CC3[C@@]4(CC[C@@H]([C@]3(C[C@@]2(C)CC1)[H])C)[C@@H](C)CCC=C4C)C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Streptomyces violens. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as organic tetracyclic compound , polycyclic olefin .


The molecule <smiles>OC(CNC([C@@H](NC(CCC(C(O)=O)=O)=O)CS)=O)=O</smiles> <smiles>OC(CNC([C@@H](NC(CCC(C(O)=O)=O)=O)CS)=O)=O</smiles> is A dipeptide that is glutathione in which the amino group on the glutamyl residue has been replaced by an oxo group. Its functional parent is glutathione . It is a conjugate acid of N-(4-oxoglutaryl)-L-cysteinylglycine(2-) . It is also related to or classified as dipeptide  .


The molecule <smiles>C(=N)(NCCC[C@@H](C(=O)O)N)NN=O</smiles> <smiles>C(=N)(NCCC[C@@H](C(=O)O)N)NN=O</smiles> is an L-arginine derivative in which one of the omega-nitrogen atoms carries a nitroso substituent. It is also related to or classified as L-arginine derivative .


The molecule <smiles>NC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1</smiles> <smiles>NC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1</smiles> is A 2-[(diphenylmethyl)sulfinyl]acetamide that has S configuration at the sulfur atom. The racemate comprising (S)-modafinil and its enantiomer, armodafinil, is known as modafinil and is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. The enantiomers have similar pharmacological actions in animals. It has the role of central nervous system stimulant . It has the role of eugeroic . It is also related to or classified as 2-[(diphenylmethyl)sulfinyl]acetamide  .


The molecule <smiles>[Na+].CC1=C(C([O-])=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F</smiles> <smiles>[Na+].CC1=C(C([O-])=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F</smiles> is an organic sodium salt of brequinar. It has the role of anticoronaviral agent . It has the role of antiviral agent . It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of pyrimidine synthesis inhibitor . It has the role of EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>C1(=CN(C2=C1C=CC=C2)N=O)C[C@@H](C(=O)O)N</smiles> <smiles>C1(=CN(C2=C1C=CC=C2)N=O)C[C@@H](C(=O)O)N</smiles> is an L-tryptophan derivative in which the indolyl ring nitrogen carries a nitroso substituent. It is also related to or classified as L-tryptophan derivative .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=C(O)C=C2)CO</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=C(O)C=C2)CO</smiles> is (3S,6S)-3-(4-Hydroxybenzyl)-6-(hydroxymethyl)-2,5-piperazinedione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> <smiles>[NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-amino-2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate acid of 2-amino-2-deoxy-D-gluconate . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O1C(=O)C=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1=O</smiles> <smiles>O1C(=O)C=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1=O</smiles> is 2-(4-Hydroxyphenyl)naphthalic anhydride. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>N(CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>N(CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)O)C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is an N-oleoylphosphatidylethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. Its functional parent is heptadecanoic acid . It is a conjugate acid of N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-oleoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentacosanol .


The molecule <smiles>O(O)C(CCCCCCCC(O)=O)/C=C/C=C\CCCCC</smiles> <smiles>O(O)C(CCCCCCCC(O)=O)/C=C/C=C\CCCCC</smiles> is (10E,12Z)-9-Hydroperoxy-10,12-octadecadienoic acid. It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as octadecadienoic acid .


The molecule <smiles>[H]C12CC3(C)C(=O)C4(C)CC1(CCC1([H])C2(C)C=CC(=O)OC1(C)C)C31COC(=O)C1C4O</smiles> <smiles>[H]C12CC3(C)C(=O)C4(C)CC1(CCC1([H])C2(C)C=CC(=O)OC1(C)C)C31COC(=O)C1C4O</smiles> is A meroterpenoid with formula C25H32O6. It is isolated from the fungus Aspergillus stellatus. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic ketone , epsilon-lactone , organic heterohexacyclic compound , meroterpenoid .


The molecule <smiles>N(C(CCCCCCCCCCCCCCC)=O)CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)O</smiles> <smiles>N(C(CCCCCCCCCCCCCCC)=O)CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)O</smiles> is an N-hexadecanoylphosphatidylethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. Its functional parent is heptadecanoic acid . It is a conjugate acid of N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-) . It is also related to or classified as N-hexadecanoylphosphatidylethanolamine  .


The molecule <smiles>OC(=O)C1=CC2=CC(O)=C(O)C=C2N1</smiles> <smiles>OC(=O)C1=CC2=CC(O)=C(O)C=C2N1</smiles> is A dihydroxyindole that is indole-2-carboxylic acid substituted by hydroxy groups at positions 5 and 6. It has the role of mouse metabolite . It is a conjugate acid of 5,6-dihydroxyindole-2-carboxylate . It is also related to or classified as dihydroxyindole .


The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O</smiles> <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O</smiles> is 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. Its functional parent is heptadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>C(CN)OP(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCC)(=O)O</smiles> <smiles>C(CN)OP(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCC)(=O)O</smiles> is 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. Its functional parent is hexanoic acid . Its functional parent is heptanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>[H][B-]([H])[H]</smiles> <smiles>[H][B-]([H])[H]</smiles> is trihydridoborate(.1-). It is also related to or classified as boron hydride , inorganic radical anion .


The molecule <smiles>O1C=2C3=C(C(O)=C1C=4C=C(OC)C(O)=C(O)C4)C=C(OC3=CC(=[OH+])C2)C5=CC=C(O)C=C5</smiles> <smiles>O1C=2C3=C(C(O)=C1C=4C=C(OC)C(O)=C(O)C4)C=C(OC3=CC(=[OH+])C2)C5=CC=C(O)C=C5</smiles> is 7-(3,4-dihydroxy-5-methoxyphenyl)-6,11-dihydroxy-3-(4-hydroxyphenyl)-2?,8-dioxatricyclo[7.3.1.0?,??]trideca-1(13),2,4,6,9,11-hexaen-2-ylium. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(CN)OP(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCC)(=O)O</smiles> <smiles>C(CN)OP(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCC)(=O)O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. Its functional parent is hexanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>[O-]C(=O)C1=CC2=CC(=O)C(=O)C=C2N1</smiles> <smiles>[O-]C(=O)C1=CC2=CC(=O)C(=O)C=C2N1</smiles> is an indolecarboxylate that is the conjugate base of indole-5,6-quinone-2-carboxylic acid resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. Its functional parent is 5,6-dihydroxyindole-2-carboxylate . It is also related to or classified as indolecarboxylate .


The molecule <smiles>COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1</smiles> <smiles>COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1</smiles> is A sulfonamide consisting of pyrimidine having methoxy substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of xenobiotic . It has the role of environmental contaminant . It has the role of drug allergen . Its functional parent is sulfanilamide .     It is also related to or classified as sulfonamide  . It is also related to or classified as aromatic ether , pyrimidines , substituted aniline , sulfonamide antibiotic .


The molecule <smiles>C1(=C(C[C@H](CC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@@H](CC2(C)C)O)C)\C)\C)/C)/C</smiles> <smiles>C1(=C(C[C@H](CC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@@H](CC2(C)C)O)C)\C)\C)/C)/C</smiles> is A carotenol that is beta,beta-carotene carrying two hydroxy substituents at positions 3 and 3' (the 3R,3'S-diastereomer). It is rarely found in diet and is believed to be formed at the macula by metabolic transformations of ingested carotenoids. It has the role of antioxidant . It has the role of anti-inflammatory agent . It has the role of marine metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as carotenol .


The molecule <smiles>[In+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> <smiles>[In+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is the trinitrate salt of indium. It has the role of NMR chemical shift reference compound . It is also related to or classified as indium molecular entity , inorganic nitrate salt .


The molecule <smiles>S1[Fe][S]2[Fe]3[S]4[Fe]2[S]2[Fe]4[S]3[Ni]12</smiles> <smiles>S1[Fe][S]2[Fe]3[S]4[Fe]2[S]2[Fe]4[S]3[Ni]12</smiles> is A nickel-iron-sulfur cluster in which the nickel and iron atoms are linked by bridging sulfur atoms with the ratio Ni:Fe:S = 1:4:5. It has the role of cofactor . It is also related to or classified as nickel-iron-sulfur cluster .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentacosanol .


The molecule <smiles>OC1=CC=C(CCNC(=O)\C=C\C2=CC=CC=C2)C=C1</smiles> <smiles>OC1=CC=C(CCNC(=O)\C=C\C2=CC=CC=C2)C=C1</smiles> is A member of the class of cinnamamides that is tyramine substituted by a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at the nitrogen atom. It is found in rice and exhibits an allelopathic effect to suppress the growth of weeds. It has the role of phytoalexin . It has the role of antimicrobial agent . It has the role of platelet aggregation inhibitor . It has the role of allelochemical . Its functional parent is tyramine . Its functional parent is trans-cinnamic acid . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as phenols  . It is also related to or classified as cinnamamides .


The molecule <smiles>COC(=O)C1=CCCN(C)C1</smiles> <smiles>COC(=O)C1=CCCN(C)C1</smiles> is A tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine. It has the role of metabolite . It has the role of muscarinic agonist . It is also related to or classified as methyl ester  .   It is also related to or classified as enoate ester  . It is also related to or classified as pyridine alkaloid , tetrahydropyridine .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is the ammonium ion resulting from the protonation of the amino group of psychosine. It has the role of human metabolite . It is a conjugate acid of psychosine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>OS(=O)(O)=O.[C@@H]1([C@H](O[C@@H]2[C@H]([C@@H]([C@@H](NC(=N)N)[C@@H]([C@H]2O)O)O)NC(N)=N)O[C@H]([C@@]1(C=O)O)C)O[C@H]3[C@H]([C@@H]([C@@H](O)[C@@H](O3)CO)O)NC.OS(=O)(O)=O.OS(=O)(O)=O.[C@@H]1([C@H](O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)NC(=N)N)O)NC(N)=N)O[C@H]([C@@]1(C=O)O)C)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC</smiles> <smiles>OS(=O)(O)=O.[C@@H]1([C@H](O[C@@H]2[C@H]([C@@H]([C@@H](NC(=N)N)[C@@H]([C@H]2O)O)O)NC(N)=N)O[C@H]([C@@]1(C=O)O)C)O[C@H]3[C@H]([C@@H]([C@@H](O)[C@@H](O3)CO)O)NC.OS(=O)(O)=O.OS(=O)(O)=O.[C@@H]1([C@H](O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)NC(=N)N)O)NC(N)=N)O[C@H]([C@@]1(C=O)O)C)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC</smiles> is streptomycin sulfate. Its functional parent is streptomycin . It is also related to or classified as aminoglycoside sulfate salt .


The molecule <smiles>[H]C(=[C@@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(C)=O</smiles> <smiles>[H]C(=[C@@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(C)=O</smiles> is A member of the class of allenes that is cyclohexane substituted by 3-oxobut-1-en-1-ylidene, methyl, hydroxy, hydroxy, methyl and methyl groups at positions 1, 2, 2, 4, 6 and 6, respectively (the 2R,3R,4S-stereoisomer). It is isolated from the grasshopper, Romalea microptera. It has the role of phytotoxin . It has the role of anti-inflammatory agent . It has the role of animal metabolite . It has the role of marine metabolite . It has the role of plant metabolite . It has the role of algal metabolite . It is also related to or classified as tertiary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as allenes  . It is also related to or classified as enone  . It is also related to or classified as cyclohexanols , methyl ketone .


The molecule <smiles>CS(=O)(=O)NC1=CC2=C(C=C1)N=C(CN1CCC(CC3=CC=CC=C3)CC1)N2</smiles> <smiles>CS(=O)(=O)NC1=CC2=C(C=C1)N=C(CN1CCC(CC3=CC=CC=C3)CC1)N2</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by (4-benzylpiperidin-1-yl)methyl and (methylsulfonyl)amino groups at positions 2 and 6, respectively. It is a potent antagonist of the GluN2B subunit of the N-methyl-D-aspartate (NMDA) receptor. It has the role of NMDA receptor antagonist . It has the role of neuroprotective agent .    It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes , benzimidazoles , piperidines , tertiary amino compound .


The molecule <smiles>[Sb-](Cl)(Cl)(Cl)(Cl)(Cl)Cl.[K+]</smiles> <smiles>[Sb-](Cl)(Cl)(Cl)(Cl)(Cl)Cl.[K+]</smiles> is Kaliumhexachloroantimonat(V). It has the role of NMR chemical shift reference compound . It is also related to or classified as inorganic potassium salt .


The molecule <smiles>COc1ccc(OC)c(c1)C(O)CNC(=O)C[NH3+]</smiles> <smiles>COc1ccc(OC)c(c1)C(O)CNC(=O)C[NH3+]</smiles> is an ammonium ion resulting from the protonation of the primary amino group of midodrine. It is a conjugate acid of midodrine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[C@@]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> <smiles>[C@@]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> is A diterpenyl phosphate that is the 15-O-diphospho derivative of peregrinol. Its functional parent is peregrinol . It is a conjugate acid of peregrinol diphosphate(3-) . It is also related to or classified as tertiary alcohol  . It is also related to or classified as labdane diterpenoid , diterpenyl phosphate .


The molecule <smiles>CS(=O)(=O)NC1=CC2=C(C=C1)N=C(CC1=CC=C(OC3=CC=CC=C3)C=C1)N2</smiles> <smiles>CS(=O)(=O)NC1=CC2=C(C=C1)N=C(CC1=CC=C(OC3=CC=CC=C3)C=C1)N2</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole substituted by 4-phenoxybenzyl and (methylsulfonyl)amino groups at positions 2 and 6, respectively. It is a potent antagonist of the GluN2B subunit of the N-methyl-D-aspartate (NMDA) receptor. It has the role of NMDA receptor antagonist . It has the role of neuroprotective agent .   It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes , benzimidazoles , aromatic ether .


The molecule <smiles>CC(C)[C@H]1CC[C@]2([C@@]1([H])C=CC(C)=CCCC(C)=CCCC(CC2)=C)C</smiles> <smiles>CC(C)[C@H]1CC[C@]2([C@@]1([H])C=CC(C)=CCCC(C)=CCCC(CC2)=C)C</smiles> is A sesterterpene that is produced by a sesterterpene synthase from Streptomyces violens. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as bicyclic compound , polycyclic olefin .


The molecule <smiles>C(=O)(O)[C@H](CCC(C=[N+]=[N-])=O)N</smiles> <smiles>C(=O)(O)[C@H](CCC(C=[N+]=[N-])=O)N</smiles> is A non-proteinogenic L-alpha-amino acid that is L-norleucine which is substituted at position 5 by an oxo group and at position 6 by a diazo group. It is as inhibitor of various glutamine-utilising enzymes. It has the role of EC 6.3.5.5 [carbamoyl-phosphate synthase (glutamine-hydrolysing)] inhibitor . It has the role of EC 6.3.4.2 [CTP synthase (glutamine hydrolyzing)] inhibitor . It has the role of EC 6.3.5.3 (phosphoribosylformylglycinamidine synthase) inhibitor . It has the role of EC 6.3.5.2 [GMP synthase (glutamine-hydrolysing)] inhibitor . It has the role of glutamine antagonist . It has the role of EC 2.4.2.14 (amidophosphoribosyltransferase) inhibitor . It has the role of EC 6.3.5.1 [NAD(+) synthase (glutamine-hydrolysing)] inhibitor . It has the role of EC 6.3.5.4 [asparagine synthase (glutamine-hydrolysing)] inhibitor . It has the role of antiviral agent . It has the role of antibacterial agent . It has the role of antimetabolite . It has the role of analgesic . It has the role of antineoplastic agent . It has the role of EC 3.5.1.2 (glutaminase) inhibitor . It has the role of apoptosis inducer . It has the role of bacterial metabolite . It is also related to or classified as ketone  . It is also related to or classified as diazo compound , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>[Al-]</smiles> <smiles>[Al-]</smiles> is aluminide(1-). It is also related to or classified as monoatomic monoanion  . It is also related to or classified as monoatomic aluminium .


The molecule <smiles>OC(C[C@H](C([H])=O)O)=O</smiles> <smiles>OC(C[C@H](C([H])=O)O)=O</smiles> is A 4-oxo monocarboxylic acid that is 4-oxobutanoic acid in which the pro-R hydrogen at position 3 has been replaced by a hydroxy group. It is a conjugate acid of (3R)-3-hydroxy-4-oxobutanoate .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as hydroxyaldehyde  . It is also related to or classified as aldehydic acid , 4-oxo monocarboxylic acid .


The molecule <smiles>S(=O)(=O)(N1[C@H](C(SCC1)(C)C)C(=O)NO)C2=CC=C(OC3=CC=NC=C3)C=C2.[H+]</smiles> <smiles>S(=O)(=O)(N1[C@H](C(SCC1)(C)C)C(=O)NO)C2=CC=C(OC3=CC=NC=C3)C=C2.[H+]</smiles> is an organic cation resulting from the protonation of prinomastat. It is a conjugate acid of prinomastat . It is also related to or classified as organic cation .


The molecule <smiles>OC(=O)CC(=O)Nc1ccccc1C(O)=O</smiles> <smiles>OC(=O)CC(=O)Nc1ccccc1C(O)=O</smiles> is N-malonylanthranilic acid. Its functional parent is anthranilic acid . It is a conjugate acid of N-malonylanthranilate . It is also related to or classified as dicarboxylic acid monoamide .


The molecule <smiles>S(=O)(=O)(N1[C@H](C(SCC1)(C)C)C(=O)NO)C2=CC=C(OC3=CC=NC=C3)C=C2</smiles> <smiles>S(=O)(=O)(N1[C@H](C(SCC1)(C)C)C(=O)NO)C2=CC=C(OC3=CC=NC=C3)C=C2</smiles> is A hydroxamic acid that is (3S)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide in which the hydrogen attached to the thiomorpholine nitrogen has been replaced by a [4-(pyridin-4-yloxy)phenyl]sulfonyl group. It is a selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. It has the role of antineoplastic agent . It has the role of matrix metalloproteinase inhibitor . It has the role of EC 3.4.24.35 (gelatinase B) inhibitor .   It is also related to or classified as sulfonamide  . It is also related to or classified as hydroxamic acid , pyridines , aromatic ether , thiomorpholines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)CC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 3. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentacosanol .


The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy and phosphate OH groups of N-acetyl-L-2-aminoadipic acid 6-phosphate; major species at pH 7.3.  It is also related to or classified as N-acyl-L-alpha-amino acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C=12C(=CC3=C4C1[C@]5([C@@](C(C2)=C)(C[C@@]5(C(O[C@]6([C@]7([C@](C(N3)=C46)([C@@]8([C@@](CC7)([C@]9%10[C@](CC8)(O[C@]%11([C@@]([C@H]9O%10)(OC%11(C)C)[H])[H])[H])O)C)C)[H])[H])(C)C)[H])[H])O)Cl</smiles> <smiles>C=12C(=CC3=C4C1[C@]5([C@@](C(C2)=C)(C[C@@]5(C(O[C@]6([C@]7([C@](C(N3)=C46)([C@@]8([C@@](CC7)([C@]9%10[C@](CC8)(O[C@]%11([C@@]([C@H]9O%10)(OC%11(C)C)[H])[H])[H])O)C)C)[H])[H])(C)C)[H])[H])O)Cl</smiles> is Pennigritrem. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O(C[C@]1(O[C@@H]([C@H]([C@@H]1O)O)CO)O)P([O-])(=O)[O-]</smiles> <smiles>O(C[C@]1(O[C@@H]([C@H]([C@@H]1O)O)CO)O)P([O-])(=O)[O-]</smiles> is a D-fructofuranose 1-phosphate(2-) obtained by deprotonation of the phosphate OH groups of beta-D-fructofuranose 1-phosphate; major species at pH 7.3. It is also related to or classified as D-fructofuranose 1-phosphate(2-)  .


The molecule <smiles>O1C(OC=2C3=C(C=C(O)C2)C=CCCCC(=O)CCCC(OC3=O)C)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC=2C3=C(C=C(O)C2)C=CCCCC(=O)CCCC(OC3=O)C)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-[(14-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl)oxy]oxane-2-carboxylic acid. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(NS(O)(=O)=O)=O)(NC(N3)=N)[H])C(CC2)(O)O)=N</smiles> <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(NS(O)(=O)=O)=O)(NC(N3)=N)[H])C(CC2)(O)O)=N</smiles> is Gonyautoxin 5. It has the role of marine metabolite . It is also related to or classified as paralytic shellfish toxin  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is the all-trans-isomer of  phytofluene. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as phytofluene  .


The molecule <smiles>C1=CC=C2C(=C1)C3=C(N2)[C@]4([C@](C3)(CC[C@@]5([C@@]4(CC[C@]6([C@]5([C@@H](C[C@H](O6)C(O)(C)C)O)C)[H])C)[H])[H])C</smiles> <smiles>C1=CC=C2C(=C1)C3=C(N2)[C@]4([C@](C3)(CC[C@@]5([C@@]4(CC[C@]6([C@]5([C@@H](C[C@H](O6)C(O)(C)C)O)C)[H])C)[H])[H])C</smiles> is Terpendole E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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


The molecule <smiles>[Al+]</smiles> <smiles>[Al+]</smiles> is aluminium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as monoatomic aluminium , aluminium cation .


The molecule <smiles>C1=CC=C2C(=C1)C3=C(N2)[C@]4([C@](C3)(CC[C@@]5([C@@]4(CC[C@]67C5=CC([C@H](O6)C(O7)(C)C)=O)C)O)[H])C</smiles> <smiles>C1=CC=C2C(=C1)C3=C(N2)[C@]4([C@](C3)(CC[C@@]5([C@@]4(CC[C@]67C5=CC([C@H](O6)C(O7)(C)C)=O)C)O)[H])C</smiles> is Paspalinine. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]1(OC(O[C@@H]2[C@@H](CO[C@H]3O[C@H](C)[C@@H](NC)[C@H](O[C@@H]4O[C@@H]([C@@H](OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](NC(C)=O)[C@@H]4NC(C)=O)C(O)=O)[C@H]3NC(C)=O)O[C@H](C=O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(OC(O[C@@H]2[C@@H](CO[C@H]3O[C@H](C)[C@@H](NC)[C@H](O[C@@H]4O[C@@H]([C@@H](OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](NC(C)=O)[C@@H]4NC(C)=O)C(O)=O)[C@H]3NC(C)=O)O[C@H](C=O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A pentasaccharide derivative that comprises the distal pentasaccharide of the oligosaccharide segment of Bordetella pertussis strain 186 lipooligosaccharide. It is also related to or classified as pentasaccharide derivative .


The molecule <smiles>[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C</smiles> <smiles>[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](O)[C@H]1O)[C@]21CO1)OC(=O)CC(C)C</smiles> is A trichothecene mycotoxin that is T-2 toxin in which the acetyloxy group at position 4S has been hydrolysed to the corresponding hydroxy group. It is the major metabolite of T-2 toxin. It has the role of apoptosis inducer . It has the role of fungal metabolite .  It is also related to or classified as acetate ester  . It is also related to or classified as trichothecene  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CCCC[NH3+]</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CCCC[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as polar amino acid zwitterion  .


The molecule <smiles>CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12</smiles> <smiles>CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12</smiles> is A quinolinemonocarboxylic acid having the carboxy group at position 7 as well as oxo and ethyl groups at positions 4 and 1 respectively and a dioxolo ring fused at the 5- and 6-positions. A synthetic antibiotic, it is used in veterinary medicine for the treatment of bacterial infections in cattle, pigs and poultry. It has the role of enzyme inhibitor . It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of antifungal agent . It has the role of antibacterial drug . It is a conjugate acid of oxolinate . It is also related to or classified as quinolinemonocarboxylic acid , organic heterotricyclic compound , oxacycle , quinolone antibiotic , aromatic carboxylic acid .


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+]CCCC[C@@H](C([O-])=O)[NH3+]</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+]CCCC[C@@H](C([O-])=O)[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as polar amino acid zwitterion  .


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


The molecule <smiles>O1C(OC=2C(O)=C(C(C(=O)C3=C(O)C=C(O)C=C3O)C)C=CC2OC)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC=2C(O)=C(C(C(=O)C3=C(O)C=C(O)C=C3O)C)C=CC2OC)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-{2-hydroxy-6-methoxy-3-[1-oxo-1-(2,4,6-trihydroxyphenyl)propan-2-yl]phenoxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>C=12C=CC3=C4C1[C@]5([C@@](C(C2)=C)(C[C@@]5(C(O[C@]6([C@]7([C@](C(N3)=C46)([C@@]8([C@@](CC7)(C=9[C@](CC8)(O[C@@H]([C@@H](C9)O)C(=C)C)[H])O)C)C)[H])[H])(C)C)[H])[H])[H]</smiles> <smiles>C=12C=CC3=C4C1[C@]5([C@@](C(C2)=C)(C[C@@]5(C(O[C@]6([C@]7([C@](C(N3)=C46)([C@@]8([C@@](CC7)(C=9[C@](CC8)(O[C@@H]([C@@H](C9)O)C(=C)C)[H])O)C)C)[H])[H])(C)C)[H])[H])[H]</smiles> is Penitrem D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@]12Cc3c([nH]c4ccccc34)[C@H](N1C(=O)CN(C)C2=O)c1ccc2OCOc2c1</smiles> <smiles>[H][C@]12Cc3c([nH]c4ccccc34)[C@H](N1C(=O)CN(C)C2=O)c1ccc2OCOc2c1</smiles> is A pyrazinopyridoindole that is 2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione substituted at position 2 by a methyl group and at position 6 by a 1,3-benzodioxol-5-yl group (the 6R,12aR-diastereomer). A phosphodiesterase V inhibitor inhibitor, currently marketed in pill form for treating erectile dysfunction under the name Cialis; and under the name Adcirca for the treatment of pulmonary arterial hypertension. It has the role of vasodilator agent . It has the role of EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor . It is also related to or classified as benzodioxoles , pyrazinopyridoindole .


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)CC[C@@](C)([C@]4(CCC5[C@@]4(CCC6[C@]7(CC[C@H](CC7CCC56)O)C)C)[H])[H])=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)CC[C@@](C)([C@]4(CCC5[C@@]4(CCC6[C@]7(CC[C@H](CC7CCC56)O)C)C)[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3alpha-hydroxy bile acid; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5O[C@]([H])([C@H](O)CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H](O)[C@@H](O[C@@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]4([H])[C@@H](O)CO)O[C@@H]3CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3N)C(O)=O)O[C@@H]2CO[C@H]2O[C@@H](C)[C@@H](NC)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](NC(C)=O)[C@@H]3NC(C)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5O[C@]([H])([C@H](O)CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H](O)[C@@H](O[C@@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]4([H])[C@@H](O)CO)O[C@@H]3CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3N)C(O)=O)O[C@@H]2CO[C@H]2O[C@@H](C)[C@@H](NC)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](NC(C)=O)[C@@H]3NC(C)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A twelve-residue oligosaccharide derivative that comprises the core oligosaccharide and distal trisaccharide of the oligosaccharide segment of Bordetella pertussis strain 186 lipooligosaccharide. It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>O1C(OC=2C(=C3OC(C=CC3=C4OC(=O)C=C(C24)C5=CC=C(O)C=C5)(C)C)C(=O)C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC=2C(=C3OC(C=CC3=C4OC(=O)C=C(C24)C5=CC=C(O)C=C5)(C)C)C(=O)C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-{[4-(4-hydroxyphenyl)-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-2H,8H-pyrano[2,3-f]chromen-5-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>S(=O)(=O)(N1[C@H](C(SCC1)(C)C)C(=O)NO)C2=CC=C(OC3=CC=NC=C3)C=C2.Cl</smiles> <smiles>S(=O)(=O)(N1[C@H](C(SCC1)(C)C)C(=O)NO)C2=CC=C(OC3=CC=NC=C3)C=C2.Cl</smiles> is A hydrochloride resulting from the formal reaction of equimolar amounts of prinomastat and hydrogen chloride. A selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. It has the role of antineoplastic agent . It has the role of matrix metalloproteinase inhibitor . It has the role of EC 3.4.24.35 (gelatinase B) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>C=1(C=C(C=C(C1N(S(C=2C=CC(=CC2)OC)(=O)=O)CC=3C=CC=CC3)C(=O)NO)CN(CC)CC)C</smiles> <smiles>C=1(C=C(C=C(C1N(S(C=2C=CC(=CC2)OC)(=O)=O)CC=3C=CC=CC3)C(=O)NO)CN(CC)CC)C</smiles> is A hydroxamic acid that is N-hydroxy-3-methylbenzamide in which the the hydrogens at positions 2 and 5 have been replaced by benzyl[(4-methoxyphenyl)sulfonyl]amino and (diethylamino)methyl groups, respectively. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35). It has the role of EC 3.4.24.35 (gelatinase B) inhibitor .  It is also related to or classified as sulfonamide  . It is also related to or classified as hydroxamic acid , aromatic ether , tertiary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)CCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentacosanol .


The molecule <smiles>OC1=C(C=C(/N=N/C2=CC=C(C(OCC)=O)C=C2)C=C1)CC(=O)O</smiles> <smiles>OC1=C(C=C(/N=N/C2=CC=C(C(OCC)=O)C=C2)C=C1)CC(=O)O</smiles> is A member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 4 by an ethoxycarbonyl group, while the other is substituted by a carboxymethyl group at position 3 and a hydroxy group at position 4. It is a potent and selective inhibitor of 15-hydroxyprostaglandin dehydrogenase (15-hydroxy-PGDH). It has the role of EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor . It is also related to or classified as azobenzenes  . It is also related to or classified as ethyl ester  . It is also related to or classified as phenols  . It is also related to or classified as dicarboxylic acid monoester .


The molecule <smiles>[O-]C(=O)CCCCCC(=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CCCCCC(=O)C([O-])=O</smiles> is an oxo dicarboxylic acid dianion that is the conjugate base of 2-oxosuberic acid resulting from the deprotonation of the two carboxy groups. Major microspecies at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as oxo dicarboxylic acid dianion .


The molecule <smiles>IC1=CC(CCN2CCN(CCOC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)=CC=C1N=[N+]=[N-]</smiles> <smiles>IC1=CC(CCN2CCN(CCOC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)=CC=C1N=[N+]=[N-]</smiles> is an N-alkylpiperazine that consists of piperazine bearing 2-(benzhydryloxy)ethyl and 2-(4-azido-3-iodophenyl)ethyl groups at positions 1 and 4 respectively. It has the role of dopamine uptake inhibitor . It is also related to or classified as azide  . It is also related to or classified as ether  . It is also related to or classified as organoiodine compound  . It is also related to or classified as N-alkylpiperazine .


The molecule <smiles>N1(C(N2[C@@]3([C@]([C@@H]1CO)(NC(N3)=N)[H])C([C@@H](C2)OS(O)(=O)=O)(O)O)=N)O</smiles> <smiles>N1(C(N2[C@@]3([C@]([C@@H]1CO)(NC(N3)=N)[H])C([C@@H](C2)OS(O)(=O)=O)(O)O)=N)O</smiles> is Decarbamoylgonyautoxin 1. It has the role of marine metabolite . It is also related to or classified as paralytic shellfish toxin  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>CC(=O)N[C@@H](CCCC([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CCCC([O-])=O)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion arising from deprotonation of both carboxy groups of N-acetyl-L-2-aminoadipic acid; major species at pH 7.3. It has the role of metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>OC1=CC=C(C([O-])=O)C(O)=C1</smiles> <smiles>OC1=CC=C(C([O-])=O)C(O)=C1</smiles> is A dihydroxybenzoate that is the conjugate base of 2,4-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxybenzoate  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C=12C=CC3=C4C1[C@]5([C@@](C(C2)=C)(C[C@@]5(C(O[C@]6([C@]7([C@](C(N3)=C46)([C@@]8([C@@](CC7)([C@]9%10[C@](CC8)(O[C@@H]([C@@H]([C@H]9O%10)O)C(=C)C)[H])O)C)C)[H])[H])(C)C)[H])[H])[H]</smiles> <smiles>C=12C=CC3=C4C1[C@]5([C@@](C(C2)=C)(C[C@@]5(C(O[C@]6([C@]7([C@](C(N3)=C46)([C@@]8([C@@](CC7)([C@]9%10[C@](CC8)(O[C@@H]([C@@H]([C@H]9O%10)O)C(=C)C)[H])O)C)C)[H])[H])(C)C)[H])[H])[H]</smiles> is Penitrem B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[N-]=[N+]=NC1=CC=C(CN2CCC(CCOC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C=C1</smiles> <smiles>[N-]=[N+]=NC1=CC=C(CN2CCC(CCOC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C=C1</smiles> is A member of the class of piperidines that is piperidine substituted by (4-azidophenyl)methyl and 2-(diphenylmethoxy)ethyl groups at positions 1 and 4, respectively. It binds to the dopamine transporter ligand binding site. It is also related to or classified as azide  .  It is also related to or classified as ether  . It is also related to or classified as benzenes , piperidines , tertiary amino compound , diarylmethane .


The molecule <smiles>[H][C@]12C\C=C(/C)\C=C\C\C(C)=C\CC\C(C)=C\C[C@]1(C)CC[C@H]2C(C)C</smiles> <smiles>[H][C@]12C\C=C(/C)\C=C\C\C(C)=C\CC\C(C)=C\C[C@]1(C)CC[C@H]2C(C)C</smiles> is A sesterterpene that is produced by several fungal chimeric terpene synthases (PTTS009, PTTS037 and PTTS054). It has the role of fungal metabolite . It is also related to or classified as sesterterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .