The molecule <smiles>C\C=C(/C)C(=O)OC[C@@]1(O)CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](O)[C@@]12CO</smiles> <smiles>C\C=C(/C)C(=O)OC[C@@]1(O)CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](O)[C@@]12CO</smiles> is A diterpene lactone isolated from the whole plant Ajuga ciliata. It has the role of plant metabolite . Its functional parent is tiglic acid .    It is also related to or classified as butenolide  . It is also related to or classified as enoate ester  . It is also related to or classified as triol , carbobicyclic compound , diterpene lactone .


The molecule <smiles>CC[N+](=C1C=CC2=C(C=C(OC2=C1)C(C)(C)C)/C=C/C=C/3\\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)CCCS(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic disodium salt having 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-632(2-).


The molecule <smiles>[H+].CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C.[Cl-]</smiles> is the hydrochloride salt of alosetron. It has a role as an antiemetic and a serotonergic antagonist. It contains an alosetron.


The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])NC(=O)C[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Leu. Major species at pH 7.3. It is a tautomer of a Gly-Leu.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both palmitoyl. It is also related to or classified as 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)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=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C\C=C(/C)C(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)COC(C)=O</smiles> <smiles>C\C=C(/C)C(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)COC(C)=O</smiles> is A diterpene lactone isolated from the whole plant Ajuga ciliata. It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as diol  .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as enoate ester  . It is also related to or classified as carbobicyclic compound , diterpene lactone .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 32:2 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (9Z,12Z)-octadecadienoyl respectively. It is a phosphatidylcholine 32:2 and a tetradecanoate ester. It derives from a linoleic acid.


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


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O</smiles> is an alpha-D-galactoside having a 1D-myo-inositol substituent at the anomeric position. It has a role as a plant metabolite and a mouse metabolite. It is an alpha-D-galactoside and a monosaccharide derivative. It derives from a myo-inositol.


The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O[C@@H]5O[C@@H]([C@H](NC)[C@@H]([C@H]5O)O[C@@H]6O[C@@H]([C@H](O)[C@@H]([C@H]6O)O)CO)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC)C=C7O)O)C(=O)N[C@H](C(=O)O)CO</smiles> <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O[C@@H]5O[C@@H]([C@H](NC)[C@@H]([C@H]5O)O[C@@H]6O[C@@H]([C@H](O)[C@@H]([C@H]6O)O)CO)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC)C=C7O)O)C(=O)N[C@H](C(=O)O)CO</smiles> is Pradimicin FL. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)OCCCCCCC=C)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-yl group. It derives from an oct-7-en-1-ol.


The molecule <smiles>[Na+].C=1C(=CC(=C(O)C1OC)OC)C([O-])=O</smiles> <smiles>[Na+].C=1C(=CC(=C(O)C1OC)OC)C([O-])=O</smiles> is an organic sodium salt comprising equal numbers of sodium and syringate ions. It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCCC(=O)[O-].[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of hexanoic acid by a sodium ion. It has a role as a human metabolite. It contains a hexanoate.


The molecule <smiles>CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1</smiles> <smiles>CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1</smiles> is A carbamoyl derivative of butyric acid which includes a 1,3-diketone functionality. It has the role of hapten . Its functional parent is butyric acid . It is also related to or classified as beta-diketone .


The molecule <smiles>C12=C(OC(C3=CC(=C(OC)C=C3)O)=C(C1=O)[O-])C=C(OC)C=C2O</smiles> <smiles>C12=C(OC(C3=CC(=C(OC)C=C3)O)=C(C1=O)[O-])C=C(OC)C=C2O</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .


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


The molecule <smiles>C[C@H](CCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is trans-2-decenoic acid in which the hydrogen at the 9-pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.


The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3[C@@H](CC[C@]22CO2)O[C@H](C[C@@]13C)C1=CC(=O)OC1</smiles> <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3[C@@H](CC[C@]22CO2)O[C@H](C[C@@]13C)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of  Ajuga ciliata. It has the role of plant metabolite .   It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as spiro-epoxide , organic heterotricyclic compound , diterpene lactone .


The molecule <smiles>CC(C)C[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of L-leucine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-leucine derivative.


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)[NH3+])O)O</smiles> is a cationic sphingoid that is the conjugate acid of C20 phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 phytosphingosine.


The molecule <smiles>C/C=C/C1=CC2=C(C=C1)OC(=C2)C3=C(C=C(C=C3)OC)O</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans, a monomethoxybenzene and a member of phenols.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A 1-acyl-3-alpha-D-galactosyl-sn-glycerol where the 1-acyl group is specified as oleoyl. It is also related to or classified as 1-acyl-3-alpha-D-galactosyl-sn-glycerol  .


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO</smiles> is 4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CC(C)COC(C)=O</smiles> <smiles>CC(C)COC(C)=O</smiles> is the acetate ester of isobutanol. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is isobutanol . It is also related to or classified as acetate ester  .


The molecule <smiles>C1=CC=NC(=C1)C=NNC(=O)C2=CC(=C(C=C2)Cl)Cl</smiles> <smiles>C1=CC=NC(=C1)C=NNC(=O)C2=CC(=C(C=C2)Cl)Cl</smiles> is 3,4-dichloro-N-(2-pyridinylmethylideneamino)benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3[C@@H](CC[C@]2(O)CO)O[C@H](C[C@@]13C)C1=CC(=O)OC1</smiles> <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3[C@@H](CC[C@]2(O)CO)O[C@H](C[C@@]13C)C1=CC(=O)OC1</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite . It is also related to or classified as diol  .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as organic heterotricyclic compound , diterpene lactone .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O</smiles> is an omega-carboxyacyl-CoA having succinoyl as the S-acyl component. It has a role as an inhibitor, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a succinyl-CoA(5-).


The molecule <smiles>CCO/N=C(/C1=NSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-]</smiles> is a cephalosporin that is the active metabolite of the prodrug ceftaroline fosamil. Used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a drug metabolite. It is a member of 1,3-thiazoles, a cephalosporin, an iminium betaine, an oxime O-ether and a member of thiadiazoles.


The molecule <smiles>CC(=O)C(=O)C1=NC2=C(NC1)N=C(NC2=O)N</smiles> is a 7,8-dihydropterin compound having an amino substituent at the 2-position, an oxo substituent at the 4-position and a pyruvoyl group at the 6-position.


The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)[O-])O)NC(=O)C)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)[O-])O)NC(=O)C)(=O)[O-])(=O)[O-]</smiles> is A UDP-N-acetyl-D-galactosamine 4-sulfate(4-) in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is also related to or classified as UDP-N-acetyl-D-galactosamine 4-sulfate(3-)  .


The molecule <smiles>C(CO)(COP([O-])(=O)[O-])=O</smiles> <smiles>C(CO)(COP([O-])(=O)[O-])=O</smiles> is A dianionic form of glycerone phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is dihydroxyacetone . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCOC(=O)C1=C(C2=CC3=C(C=C2N1)OCO3)NC(=O)CN4CCC5=CC=CC=C5C4</smiles> <smiles>CCOC(=O)C1=C(C2=CC3=C(C=C2N1)OCO3)NC(=O)CN4CCC5=CC=CC=C5C4</smiles> is 7-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxoethyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3[C@@H](CC[C@]2(O)CCl)O[C@H](C[C@@]13C)C1=CC(=O)OC1</smiles> <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3[C@@H](CC[C@]2(O)CCl)O[C@H](C[C@@]13C)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as organic heterotricyclic compound , diterpene lactone .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O</smiles> is an anthracyline cation that is the conjugate acid of 13-deoxycarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3 It is a conjugate acid of a 13-deoxycarminomycin.


The molecule <smiles>NS(=O)(=O)O</smiles> is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to hydroxy and amino groups and by double bonds to two oxygen atoms.


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)S(=O)(=O)C</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)S(=O)(=O)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)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>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)OS(=O)(=O)O)O)O)CO)OS(=O)(=O)O)O</smiles> is an amino trisaccharide comprised of a glucuronic acid residue between two N-acetylated galactosamine residues, both of which are sulfated on O-4. It is an intermediate in the dermatan sulfate degradation pathway. It has a role as a mouse metabolite. It is an amino trisaccharide and an oligosaccharide sulfate.


The molecule <smiles>COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(s2)[N+]([O-])=O)cc1</smiles> <smiles>COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2ccc(s2)[N+]([O-])=O)cc1</smiles> is A sulfonamide that is a 3-methoxypyrazin-2-yl derivative of (E)-N-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide. Necrosulfonamide specifically blocks necrosis downstream of the activation of RIP3 (the receptor-interacting serine-threonine kinase 3), a key signalling molecule in the programmed necrosis (necroptosis) pathway. It has the role of necroptosis inhibitor . It has the role of neuroprotective agent .  It is also related to or classified as sulfonamide  . It is also related to or classified as thiophenes , pyrazines .


The molecule <smiles>C(=N)=[Se]</smiles> is a hydracid and a one-carbon compound. It is a conjugate acid of a selenocyanate. It is a tautomer of a selenocyanic acid.


The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)NC(=O)C)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)NC(=O)C)(=O)[O-])(=O)[O-]</smiles> is A UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-) in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is also related to or classified as UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-)  .


The molecule <smiles>O=C1NS(=O)(=O)c2ccccc12</smiles> <smiles>O=C1NS(=O)(=O)c2ccccc12</smiles> is A 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position. It is used as an artificial sweetening agent. 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 N-sulfonylcarboxamide  . It is also related to or classified as 1,2-benzisothiazole .


The molecule <smiles>C\C=C(/C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> <smiles>C\C=C(/C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of neuroprotective 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 organochlorine compound  .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as carbobicyclic compound , diterpene lactone .


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


The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Br)C)[C@H](C)O)O)CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC4=CC=C(C=C4)O)NC(=O)[C@@H](CO)O</smiles> is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.


The molecule <smiles>CC(=C)C(CC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)O</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a 6-hydroxy-3,7-dimethylocta-2,7-dienyl group at position 6. Isolated from Macaranga tanarius, it exhibits antineoplastic and radical scavenging activities. It has a role as a metabolite, a radical scavenger and an antineoplastic agent. It is a tetrahydroxyflavanone, a secondary alcohol and a member of 4'-hydroxyflavanones.


The molecule <smiles>O1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an alpha-D-Glcp-(1->6)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is alpha-D-glucose . Its functional parent is beta-D-galactose . It is also related to or classified as alpha-D-Glcp-(1->6)-D-Galp  .


The molecule <smiles>C(C=O)OP(=O)(O)O</smiles> is a member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a phospho group. It is an aldehyde and a monoalkyl phosphate. It derives from a glycolaldehyde. It is a conjugate acid of a glycolaldehyde phosphate(2-).


The molecule <smiles>CC(C)=CCC1=C(O)C(=O)C2=C(C=CC=C2)C1=O</smiles> <smiles>CC(C)=CCC1=C(O)C(=O)C2=C(C=CC=C2)C1=O</smiles> is A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy and 3-methylbut-2-en-1-yl groups at positions 2 and 3, respectively. It is a natural compound that exhibits antibacterial and anticancer properties, first isolated in 1882 from the bark of Tabebuia avellanedae. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as hydroxy-1,4-naphthoquinone , olefinic compound .


The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)OS(=O)(=O)[O-]</smiles> is the conjugate base of genistin 4',6''-disulfate. It derives from a genistein 7-O-beta-D-glucoside. It is a conjugate base of a genistin 4',6''-disulfate.


The molecule <smiles>COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC)C=C2O1</smiles> <smiles>COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC)C=C2O1</smiles> is A dimethoxyflavanone that is naringenin in which the hydroxy groups at positions 4' and 7 are replaced by methoxy groups. It has the role of plant growth retardant . It has the role of plant metabolite . Its functional parent is naringenin . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as dimethoxyflavanone , monohydroxyflavanone .


The molecule <smiles>C\C=C(/C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> <smiles>C\C=C(/C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of neuroprotective agent . It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organochlorine compound  .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as carbobicyclic compound , diterpene lactone .


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


The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-threonine. It derives from a L-tyrosine and a L-threonine.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA(4-).


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


The molecule <smiles>C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\\C(=O)[C@@H](NC3=O)CO)/O)C</smiles> is a member of the class of octahydronaphthalenes that is (2R,4aS,5R,6R,8aS)-2,5-dimethyl-6-[(1E)-prop-1-en-1-yl]-1,2,3,4,4a,5,6,8a-octahydronaphthalene in which the hydrogen at position 5 has been replaced by a (Z)-hydroxy[(5S)-5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]methyl group. Produced by the dual culture of Trichoderma harzianum and Catharanthus roseus callus, it exhibits significant antimicrobial activity against Gram-positive bacteria such as Staphylococcus aureus and Bacillus subtilis. It has a role as a phytotoxin and an antibacterial agent. It is a member of tetramic acids, an enol, a primary alcohol and a member of octahydronaphthalenes. It is a conjugate acid of a trichosetin(1-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A 1-acyl-3-alpha-D-galactosyl-sn-glycerol where the 1-acyl group is specified as palmitoyl. It is also related to or classified as 1-acyl-3-alpha-D-galactosyl-sn-glycerol  .


The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CC(O)C(CC(CC)C)C)O)C(=O)O</smiles> <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CC(O)C(CC(CC)C)C)O)C(=O)O</smiles> is Squalestatin U1. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)[O-]</smiles> is a singly-charged S-alkyl thiosulfate anion obtained by deprotonation of one of the two thiosulfate OH grous of thiosultap. It is a conjugate base of a thiosultap. It is a conjugate acid of a thiosultap(2-).


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=CC(=O)OC4)O)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C=O</smiles> is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 16beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a hydride of a 5beta-cardanolide.


The molecule <smiles>C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(=O)C(\C)=C\C)C1=CC(=O)OC1</smiles> <smiles>C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(=O)C(\C)=C\C)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organochlorine compound  .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as carbobicyclic compound , diterpene lactone .


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


The molecule <smiles>CCCCC(=O)OCCC1=CC=CC=C1</smiles> is a fatty acid ester obtained by the formal condensation of 2-phenylethanol with valeric acid. It derives from a valeric acid and a 2-phenylethanol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCCCCCCCCC\C=C\C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCC\C=C\C(O)=O</smiles> is an octadec-2-enoic acid having a trans- double bond. It is also related to or classified as octadec-2-enoic acid  .


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C=O)O</smiles> is an abietane diterpenoid that is abieta-8,11,13-trien-20-al substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, an aldehyde, a member of phenols and a tricyclic diterpenoid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are stearoyl and palmitoyl respectively. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol  .


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


The molecule <smiles>CC1=CC=CC(O)C1(O)C([O-])=O</smiles> <smiles>CC1=CC=CC(O)C1(O)C([O-])=O</smiles> is the conjugate base of 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organochlorine compound  .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as carbobicyclic compound , diterpene lactone .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a linear amino tetrasaccharide consisting of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->3) and (1->3). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1C[C@H]([NH2+]C1)C(=O)N2C[C@@H](C[C@H]2C(=O)[O-])O</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Hyp. Major species at pH 7.3. It has a role as a human metabolite and a biomarker. It is a tautomer of a Pro-Hyp.


The molecule <smiles>C1=CC=C2C(=C1)C3=NC4=NC(=NC5=NC(=NC6=NC(=NC2=N3)C7=CC=CC=C76)C8=CC=CC=C85)C9=CC=CC=C94.[Cu]</smiles> is a metallophthalocyanine that is copper(2+) forming a coordination complex with phthalocyanine. It is a synthetic blue pigment which is used as a colorant in paints and dyes. It has a role as a fluorochrome. It is a metallophthalocyanine and a copper tetrapyrrole.


The molecule <smiles>[Na+].S(=O)([O-])([S-])=O.[Na+]</smiles> <smiles>[Na+].S(=O)([O-])([S-])=O.[Na+]</smiles> is an inorganic sodium salt composed of sodium and thiosulfate ions in a 2:1 ratio. It has the role of nephroprotective agent . It has the role of antifungal drug . It has the role of antidote to cyanide poisoning . It is also related to or classified as inorganic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both stearoyl. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol  .


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


The molecule <smiles>CCC/C=C\\1/C2=CC=CC=C2C(=O)O1</smiles> is a gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. It has a role as a metabolite, a hypoglycemic agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of 2-benzofurans and a gamma-lactone. It derives from a 2-benzofuran-1(3H)-one.


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(=O)C(\C)=C\C)C1=CC(=O)OC1</smiles> <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(=O)C(\C)=C\C)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite . Its functional parent is tiglic acid . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organochlorine compound  .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as carbobicyclic compound , diterpene lactone .


The molecule <smiles>C1=CC(=CC=C1C(=O)O)[O-]</smiles> is the conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It derives from a benzoate. It is a conjugate base of a 4-hydroxybenzoic acid.


The molecule <smiles>C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of butaconazole and nitric acid. An antifungal agent, it is used in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It is an organic nitrate salt, an aryl sulfide, a member of imidazoles, an imidazole antifungal drug and a conazole antifungal drug. It contains a butoconazole(1+).


The molecule <smiles>C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)COCC(N[C@@H](CCCCN)C(=O)O)=O)OC(CC2=CC=C(C=C2)NC(C(F)(F)F)=O)=O)C=CC(=C1)[N+]([O-])=O</smiles> <smiles>C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)COCC(N[C@@H](CCCCN)C(=O)O)=O)OC(CC2=CC=C(C=C2)NC(C(F)(F)F)=O)=O)C=CC(=C1)[N+]([O-])=O</smiles> is A carboxylic ester derivative of chloroamphenicol incorporating an L-lysino group linked via a 2-oxoethyl group to the oxygen at C-3. Its functional parent is chloramphenicol . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as carboxylic ester  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as trifluoroacetamide , C-nitro compound .


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=O)C=C2)O)/C)C</smiles> is a member of the class of hydroxycoumarins that is umbelliferone in which the ring hydrogen at position 8 has been replaced by a geranyl group. It has a role as a plant metabolite. It is a hydroxycoumarin and a monoterpenoid. It derives from an umbelliferone.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. 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-21369. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(C)=O)C1=CC(=O)OC1</smiles> <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(C)=O)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata and has been shown to exhibit neuroprotective activity. It has the role of neuroprotective agent . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organochlorine compound  .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as carbobicyclic compound , diterpene lactone .


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


The molecule <smiles>C12(CCO[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)O)O)C[C@@H]4CC(C1)C[C@H](C4)C2</smiles> <smiles>C12(CCO[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)O)O)C[C@@H]4CC(C1)C[C@H](C4)C2</smiles> is A glycophytoceramide having a 4-O-(2-adamantylethyl)-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>CCC1=C(C(OC2=C1C=CC(=C2)O)(C)C)C3=CC=C(C=C3)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4, a hydroxy group at position 7 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and a member of phenols.


The molecule <smiles>CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl</smiles> is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have R and S configuration, respectively. It is an enantiomer of a (2S,4R)-terconazole.


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


The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=CNC8=O)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)O)O</smiles> is a tRNA oligonucleotide comprised of a sequence of adenosine, inosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are palmitoyl and oleoyl respectively. It is also related to or classified as 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10R)-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]benzamide. 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-21393. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)[O-])(=O)[O-]</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as purine ribonucleotide .


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(=O)[C@@H](C)CC)C1=CC(=O)OC1</smiles> <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(=O)[C@@H](C)CC)C1=CC(=O)OC1</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organochlorine compound  .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as carbobicyclic compound , diterpene lactone .


The molecule <smiles>C(CS)N</smiles> is an amine that consists of an ethane skeleton substituted with a thiol group at C-1 and an amino group at C-2. It has a role as a radiation protective agent, a human metabolite and a mouse metabolite. It is an amine and a thiol. It derives from an ethylamine. It is a conjugate base of a cysteaminium.


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid in which the sulfo group is linked to position 2 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic.


The molecule <smiles>O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3. It has the role of plant metabolite . Its functional parent is (-)-quinate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[N+]1=CC=CC(=C1)C(=O)O</smiles> is a pyridinium ion consisting of nicotinic acid having a methyl substituent on the pyridine nitrogen. It has a role as a plant metabolite. It derives from a nicotinic acid. It is a conjugate acid of a N-methylnicotinate.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are both oleoyl. It is also related to or classified as 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O</smiles> is the principal sulfolipid class of virulent human Mycobacterium tuberculosis strain H(37)Rv. Its functional parent is alpha,alpha-trehalose . It is a conjugate acid of sulfolipid-1(1-) . It is also related to or classified as sulfoglycolipid , polyacyl alpha,alpha-trehalose derivative .


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


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


The molecule <smiles>CCCCC\C=C/CCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C[C@H](OC(C)=O)C(\C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)[C@](C)(O)CCC=C(C)C</smiles> <smiles>CCCCC\C=C/CCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C[C@H](OC(C)=O)C(\C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)[C@](C)(O)CCC=C(C)C</smiles> is Cosmosporaside E, (rel)-. It has the role of metabolite . It is also related to or classified as lipopolysaccharide  .


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


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a bile acid that is 5alpha-cholan-24-oic acid carrying an oxo group at position 3 and a hydroxy group at position 7beta. It is a bile acid, a 3-oxo-5alpha-steroid, a 7beta-hydroxy steroid and a member of 5alpha-cholanic acids.


The molecule <smiles>CC1=C(C(=CC=C1)C)NC2=[NH+]CCCS2</smiles> is an organic cation that is the conjugate acid of xylazine, obtained by the protonation of the thiazine nitrogen. It is a conjugate acid of a xylazine.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are both palmitoyl. It is also related to or classified as 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol  .


The molecule <smiles>C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CNCC(=O)O</smiles> is a thiouridine that is 2-thiouridine bearing an additional carboxymethylaminomethyl substituent at position 5 on the thiouracil ring. It has a role as a Mycoplasma genitalium metabolite. It is a thiouridine and a glycine derivative.


The molecule <smiles>CCCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C[C@H](OC(C)=O)C(\C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)[C@](C)(O)CCC=C(C)C</smiles> <smiles>CCCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C[C@H](OC(C)=O)C(\C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)[C@](C)(O)CCC=C(C)C</smiles> is Cosmosporaside D, (rel)-. It has the role of metabolite . It is also related to or classified as lipopolysaccharide  .


The molecule <smiles>CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O</smiles> is a third-generation cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups. It has a role as an antibacterial drug, an EC 3.5.2.6 (beta-lactamase) inhibitor and a drug allergen. It is a cephalosporin, a member of 1,2,4-triazines, a member of 1,3-thiazoles and an oxime O-ether. It is a conjugate acid of a ceftriaxone(1-).


The molecule <smiles>COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O</smiles> is an enantiomer of secoisolariciresinol having (-)-(2R,3R)-configuration. It has a role as an antidepressant, a plant metabolite and a phytoestrogen. It is an enantiomer of a (+)-secoisolariciresinol.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are oleoyl and palmitoyl respectively. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)COS(=O)(=O)O)O)O)O)O)O</smiles> is a linear amino trisaccharide that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and N-acetyl-beta-D-glucosamine units connected in sequence by (1->2) and (1->3) links, respectively. It is an amino trisaccharide and an oligosaccharide sulfate.


The molecule <smiles>NCCOP(O)(=O)OCC(N)C(O)=O</smiles> <smiles>NCCOP(O)(=O)OCC(N)C(O)=O</smiles> is the O-phosphoethanolamine derivative of serine. It is also related to or classified as O-phosphoamino acid , serine derivative , phosphoethanolamine , non-proteinogenic alpha-amino acid .


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


The molecule <smiles>C1C[C@H](CNC1)C(=O)O</smiles> is the (R)-enantiopmer of nipecotic acid. It is an enantiomer of a (S)-nipecotic acid. It is a tautomer of a (R)-nipecotic acid zwitterion.


The molecule <smiles>CC(=O)O[C@@H](C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@](C)(O)CCC=C(C)C)C(\C)=C\CO[C@H]([C@H](O)COCC=C(C)C)[C@H](O)[C@H](O)CO</smiles> <smiles>CC(=O)O[C@@H](C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@](C)(O)CCC=C(C)C)C(\C)=C\CO[C@H]([C@H](O)COCC=C(C)C)[C@H](O)[C@H](O)CO</smiles> is Cosmosporaside C, (rel)-. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN4CCOCC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN4CCOCC4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=CC=C3)O</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 6 respectively. It has a role as a plant metabolite. It derives from a (2S)-flavanone.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxooctadecanoic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is coenzyme A . Its functional parent is 3-oxooctadecanoic acid . It is a conjugate acid of 3-oxooctadecanoyl-CoA(4-) . It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA  .


The molecule <smiles>CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4</smiles> is an organonitrogen heterocyclic compound that is ajmaline which is lacking the methyl substituent attached to the nitrogen of the dihydroindole moiety. It is a tertiary amino compound, a secondary amino compound, a secondary alcohol, an indole alkaloid, a bridged compound, an organonitrogen heterocyclic compound and a hemiaminal. It derives from an ajmaline. It is a conjugate base of a norajmaline(1+).


The molecule <smiles>C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl</smiles> is a monocarboxylic acid that is (pyridin-2-yloxy)acetic acid substituted by chloro groups at positions 3, 5 and 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is an aromatic ether, a chloropyridine and a monocarboxylic acid.


The molecule <smiles>OCC1(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> <smiles>OCC1(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the dianion of D-tagatofuranose 6-phosphate. It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1</smiles> <smiles>CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1</smiles> is A cyclohexenecarboxylate ester that is the ethyl ester of oseltamivir acid. An antiviral prodrug (it is hydrolysed to the active free carboxylic acid in the liver), it is used to slow the spread of influenza. It has the role of xenobiotic . It has the role of antiviral drug . It has the role of prodrug . It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of environmental contaminant . It is also related to or classified as acetamides , cyclohexenecarboxylate ester , amino-acid ester , primary amino compound .


The molecule <smiles>CC(CCC=C(C)C)C(=O)CC(OC(C)=O)C(\C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO</smiles> <smiles>CC(CCC=C(C)C)C(=O)CC(OC(C)=O)C(\C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO</smiles> is Cosmosporaside B. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>[O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1</smiles> <smiles>[O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1</smiles> is the conjugate base of 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid; major species at pH 7.3. Its functional parent is but-2-en-4-olide . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCC(=O)O</smiles> is a straight-chain, diunsaturated, 14-carbon long-chain fatty acid with cis-double bonds at positions C-5 and C-8. It is a long-chain fatty acid and a polyunsaturated fatty acid.


The molecule <smiles>CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl</smiles> is an aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis. It has a role as an antimalarial, an antirheumatic drug, a dermatologic drug, an autophagy inhibitor and an anticoronaviral agent. It is an aminoquinoline, a secondary amino compound, a tertiary amino compound and an organochlorine compound. It is a conjugate base of a chloroquine(2+).


The molecule <smiles>COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O.Cl</smiles> is a hydrochloride resulting from the combination of equimolar amounts of midodrine and hydrogen chloride. Midodrine is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. The hydrochloride salt is used as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It contains a midodrine(1+).


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(C(O)=O)C)C(=O)NCC(=O)O)C(=O)O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(C(O)=O)C)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-carboxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione(2-) . It is also related to or classified as glutathione derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are palmitoyl and oleoyl respectively. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol  .


The molecule <smiles>CC1=C(C(=NO1)C)CSC2=NC3=C(C4=C(S3)CCCCC4)C(=O)N2CC=C</smiles> <smiles>CC1=C(C(=NO1)C)CSC2=NC3=C(C4=C(S3)CCCCC4)C(=O)N2CC=C</smiles> is 2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-3-prop-2-enyl-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[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]-4,4,4-trifluorobutanamide. 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-21370. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO</smiles> is Cosmosporaside A. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C=12N=C(N=CC1C3=C(N2[C@@H]4CC[C@H](CC4)C)C=NC=C3)NC=5C=CC6=C(N5)CCN(C6)C(CO)=O</smiles> <smiles>C=12N=C(N=CC1C3=C(N2[C@@H]4CC[C@H](CC4)C)C=NC=C3)NC=5C=CC6=C(N5)CCN(C6)C(CO)=O</smiles> is an organic heterotricyclic compound that is 9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidine which is substituted by a [6-(hydroxyacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]nitrilo group at position 2 and by a trans-4-methylcyclohexyl group at position 9. It is a FLT3 and CDK4 dual kinase inhibitor that has antineoplastic activity. Currently under clinical investigation in patients with relapsed or refractory acute myeloid leukemia (AML). It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of apoptosis inducer . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as organic heterotricyclic compound , secondary amino compound , tertiary amino compound , naphthyridine derivative .


The molecule <smiles>C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the most active enantiomer of the (racemic) herbicide haloxyfop and is used (particularly as the corresponding methyl and ethoxyethyl ester proherbicides (haloxyfop-P-methyl and haloxyfop-P-etotyl, respectively) to control annual and perrenial grasses in a variety of crops. It has a role as a phenoxy herbicide, an agrochemical and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is a conjugate acid of a haloxyfop-P(1-). It is an enantiomer of a (S)-haloxyfop.


The molecule <smiles>C1CC(C=CC1CC(=O)C(=O)[O-])O</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of tetrahydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a tetrahydro-4-hydroxyphenylpyruvic acid.


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


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O)O)CO)O)O)CO)O)O)O)O</smiles> is a linear amino heptasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->6), (1->4) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide and an amino heptasaccharide.


The molecule <smiles>Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O</smiles> is an organyl group consisting of a benzene ring with two nitro substituents at positions 2 and 6 relative to the point of attachment. It is also related to or classified as organyl group .


The molecule <smiles>CC1=CC=CC2=CC(=C(N=C12)Cl)C=CC(=O)C3=CC=CO3</smiles> <smiles>CC1=CC=CC2=CC(=C(N=C12)Cl)C=CC(=O)C3=CC=CO3</smiles> is 3-(2-chloro-8-methyl-3-quinolinyl)-1-(2-furanyl)-2-propen-1-one.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


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


The molecule <smiles>C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1</smiles> <smiles>C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1</smiles> is A 2-monoglyceride obtained by formal condensation of the carboxy group of 14,15-EET with the 2-hydroxy group of glycerol. It has the role of mitogen . It has the role of PPARalpha agonist . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . Its functional parent is 14,15-EET .  It is also related to or classified as 2-monoglyceride  . It is also related to or classified as epoxide  . It is also related to or classified as polyunsaturated fatty ester .


The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@@]1(C)[C@@]2([H])C[C@H](O)[C@]1([H])[C@H](C)[C@H](O)CC[C@@H](C)CO</smiles> <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@@]1(C)[C@@]2([H])C[C@H](O)[C@]1([H])[C@H](C)[C@H](O)CC[C@@H](C)CO</smiles> is Helogenin. It has the role of metabolite . It is also related to or classified as steroid  .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)O)(=O)[O-]</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)O)(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as purine ribonucleotide .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[Se](=O)(=O)O)OP(=O)(O)O)O)N</smiles> is an organoselenium compound that is adenylyl selenate with the hydroxy at position 3' replaced by a phosphate group. It has a role as a mouse metabolite. It is an organoselenium compound and an adenosine bisphosphate. It derives from an adenosine.


The molecule <smiles>CC[C@H](C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)[C@H](CC)OC(=O)C)CC(O2)C(C)(C)O</smiles> is a furanocoumarin, a member of phenols, a tertiary alcohol and an acetate ester. It has a role as a metabolite and an antineoplastic agent.


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)S(=O)(=O)C3=CC=CS3</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)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4O)O</smiles> is an acyl-CoA(4-) that is the tetraanion of 2-hydroxybenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a 2-hydroxybenzoyl-CoA.


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both oleoyl. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1</smiles> <smiles>C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1</smiles> is A 2-monoglyceride obtained by formal condensation of the carboxy group of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid with the 2-hydroxy group of glycerol. It has the role of human xenobiotic metabolite . Its functional parent is 11,12-EET .  It is also related to or classified as 2-monoglyceride  . It is also related to or classified as epoxide  . It is also related to or classified as polyunsaturated fatty ester .


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


The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@@]2([H])[C@]4([H])C[C@H](O)[C@]([H])([C@H](C)[C@H](O)CC[C@@H](C)CO)[C@@]4(C)C[C@@H](O)[C@]32[H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@@]2([H])[C@]4([H])C[C@H](O)[C@]([H])([C@H](C)[C@H](O)CC[C@@H](C)CO)[C@@]4(C)C[C@@H](O)[C@]32[H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Heloside B. It has the role of metabolite . It is also related to or classified as steroid saponin .


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


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-(1H-indol-3-yl)propanoic acid. It has a role as a human metabolite. It is a conjugate base of a 3-(1H-indol-3-yl)propanoic acid.


The molecule <smiles>C1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C(C=C3C(=C2O)C=CC(=C3S(=O)(=O)O)NC4=NC(=NC=N4)NC5=C(C6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=CC(=C7)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O</smiles> is a bis(azo) compound that consists of a 1,3,5-triazine core having two (5-hydroxy-1,3-disulfo-2naphthyl)amino groups at positions 2 and 6, each of which is further substituted with a 2-hydroxy-5-sulfophenylazo group. It is a member of azobenzenes, a bis(azo) compound, a diamino-1,3,5-triazine and a naphthalenesulfonic acid.


The molecule <smiles>C[C@H](CCCC(C)C)CCCOS(=O)(=O)O</smiles> is an alkyl sulfate that is the sulfuric ester of (4R)-4,8-dimethylnonan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate acid of a (4R)-4,8-dimethylnonyl sulfate.


The molecule <smiles>CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(NC(=O)CCCC(O)=O)C45</smiles> <smiles>CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(NC(=O)CCCC(O)=O)C45</smiles> is A ferrocene complex in which one of the cyclopentadienyl rings is substituted with a dimethylcarbamoyl group while the other carries a 4-carboxybutanamido group. It is also related to or classified as ferrocenes .


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)O)OC)O)[O-]</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)O)OC)O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CN1C2=C(C3=CC=CC=C3S1(=O)=O)OC(=O)N(C2=O)C4=CC=CC=N4</smiles> is an organic heterotricyclic compound that is 2H,5H-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4(3H)-dione 6,6-dioxide substituted at positions 3 and 5 by pyridin-2-yl and methyl groups respectively. A prodrug of piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, a platelet aggregation inhibitor and a hepatotoxic agent. It is a member of pyridines and an organic heterotricyclic compound. It derives from a piroxicam.


The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@@]2([H])[C@]4([H])C[C@H](O)[C@]([H])([C@H](C)[C@H](O)CC[C@@H](C)CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]4(C)C[C@@H](O)[C@]32[H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@@]2([H])[C@]4([H])C[C@H](O)[C@]([H])([C@H](C)[C@H](O)CC[C@@H](C)CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]4(C)C[C@@H](O)[C@]32[H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Heloside A, (rel)-. It has the role of metabolite . It is also related to or classified as steroid saponin .


The molecule <smiles>O=C1C2=C(O)C3=C(CC[C@]([C@@H]3O[C@@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)CC6)C)CC5)C)[C@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C7=C1C(O)=CC=C7O)O</smiles> <smiles>O=C1C2=C(O)C3=C(CC[C@]([C@@H]3O[C@@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)CC6)C)CC5)C)[C@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C7=C1C(O)=CC=C7O)O</smiles> is Obelmycin E. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=O)NC(=N1)C(C)C</smiles> is a pyrimidone that is pyrimidin-4(1H)-one substituted by a methyl group at position 6 and an isopropyl group at position 2. It is a metabolite of diazinon. It has a role as a marine xenobiotic metabolite. It is a tautomer of a 2-isopropyl-6-methylpyrimidin-4-ol.


The molecule <smiles>C1=CC(=CC=C1N)F</smiles> is a primary arylamine that is the derivative of aniline in which the hydrogen at position 4 has been substituted by fluorine. It is used as an intermediate in the manufacture of pharmaceuticals, herbicides and plant growth regulators. It is a primary arylamine and a fluoroaniline.


The molecule <smiles>CNC(=O)CN1CCC(CC1)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC</smiles> is a member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3. It has a role as an epidermal growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a member of piperidines, a member of monofluorobenzenes, a member of monochlorobenzenes, an aromatic ether, a secondary amino compound and a tertiary amino compound.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both palmitoyl. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is N-[(3R,9S,10S)-12-[(2R)-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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(O)(CCO)CC([O-])=O</smiles> <smiles>CC(O)(CCO)CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3,5-dihydroxy-3-methylpentanoic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is valerate . It is also related to or classified as hydroxy monocarboxylic acid anion .


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


The molecule <smiles>C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C</smiles> <smiles>C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C</smiles> is phlomuroside. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>CC(=O)N[C@@H](CS[As](=O)(O)O)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O</smiles> is the dihydrogen arsenothioate resulting from the formal condensation of the thiol group of mycothiol with arsenic acid. It is a conjugate acid of an arseno-mycothiol(1-).


The molecule <smiles>C[C@@H]1[C@H](OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C(C=C(C5=C(C6=C(C=C54)OC(CC6=O)C)O)O)O)O)C</smiles> is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2' and 3 (the 2R,3R stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols.


The molecule <smiles>CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O</smiles> is an oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs. It has a role as a bronchodilator agent, a vasodilator agent, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a muscle relaxant. It is an oxopurine and a member of propane-1,2-diols.


The molecule <smiles>C1=CC(=CC=C1)C#CC=2C3=C(C(CC2)(C)C)C=CC(/C=C/C4=CC=C(C(=O)O)C=C4)=C3</smiles> <smiles>C1=CC(=CC=C1)C#CC=2C3=C(C(CC2)(C)C)C=CC(/C=C/C4=CC=C(C(=O)O)C=C4)=C3</smiles> is A member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenylethynyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It has the role of retinoic acid receptor antagonist .   It is also related to or classified as acetylenic compound  . It is also related to or classified as benzoic acids , stilbenoid , dihydronaphthalenes .


The molecule <smiles>[C@H]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H]</smiles> <smiles>[C@H]1(CC/C(/C)=C/COP(OP(=O)(O)O)(=O)O)C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H]</smiles> is A diterpenyl phosphate that is the O-diphospho derivative of (5S,9S,10S,13E)-labda-7,13-dien-15-ol. It is a conjugate acid of (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate(3-) . It is also related to or classified as labdane diterpenoid , diterpenyl phosphate .


The molecule <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(/C=C/C=C/C=C/C=C/C(=O)O)=O</smiles> <smiles>[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(/C=C/C=C/C=C/C=C/C(=O)O)=O</smiles> is A meroterpenoid resulting from the formal condensation of the hydroxy group of fumagillol with the carboxylic acid group of (all-E)-deca-2,4,6,8-tetraenedioic acid. Originally isolated from the fungus Aspergillus fumigatus, it is used for the control of Nosema infection in honey bees. It has the role of antimicrobial agent . It has the role of antiprotozoal drug . It has the role of antibacterial drug . It has the role of angiogenesis inhibitor . It has the role of methionine aminopeptidase 2 inhibitor . It has the role of fungal metabolite . Its functional parent is fumagillol . Its functional parent is (all-E)-deca-2,4,6,8-tetraenedioic acid .      It is also related to or classified as carboxylic ester  . It is also related to or classified as spiro-epoxide , organooxygen heterocyclic antibiotic , dicarboxylic acid monoester , meroterpenoid , antibiotic antifungal drug .


The molecule <smiles>CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is citroside B. It has the role of metabolite . It is also related to or classified as allenes  . It is also related to or classified as terpene glycoside .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=CC(=O)CC[C@]35C</smiles> is a steroid glucuronide anion that is the conjugate base of epitestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from an epitestosterone. It is a conjugate base of an epitestosterone 17-O-(beta-D-glucuronide).


The molecule <smiles>CC1=CC[C@]2(C[C@@H]([C@]([C@@H]2CC1)(C(C)C)O)O)C</smiles> is a sesquiterpenoid that is 1,2,3,3a,4,5,8,8a-octahydroazulene substituted by hydroxy groups, isopropyl and methyl groups at positions 1, 2, 1, 3a and 6 respectively. It is isolated from the culture broth of Gliocladium virens and exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol and a tertiary alcohol.


The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4C(=O)C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)O)O</smiles> is a member of the class of tetracyclines that is anhydrotetracycline in which the dimethylamino group at position 4 has been replaced by a keto group. It has a role as a bacterial metabolite. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It derives from an anhydrotetracycline. It is a conjugate acid of a 4-de(dimethylamino)-4-oxoanhydrotetracycline(1-).


The molecule <smiles>CC(=O)NCC[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of N(4)-acetyl-L-2,4-diaminobutyric acid having an anionic carboxy group and a protonated nitrogen. It is a tautomer of a N(4)-acetyl-L-2,4-diaminobutyric acid.


The molecule <smiles>Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1</smiles> <smiles>Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1</smiles> is lansoprazole. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor . It has the role of anti-ulcer drug . It is also related to or classified as sulfoxide  . It is also related to or classified as benzimidazoles , pyridines .


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


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(CC[C@]2(C)[C@@H](O)CCC(=C)[C@@]12[H])[C@@H](O)C(C)C</smiles> <smiles>[H][C@]1(CC[C@]2(C)[C@@H](O)CCC(=C)[C@@]12[H])[C@@H](O)C(C)C</smiles> is (1R,3aS,4S,7aR)-1-((S)-1-hydroxy-2-methylpropyl)-3a-methyl-7-methyleneoctahydro-1H-inden-4-ol. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@]3(C(=O)NC4=C3C=CC(=C4CC=C(C)C)O)C(C=C)(C)C)CCC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1C[C@]3(C(=O)NC4=C3C=CC(=C4CC=C(C)C)O)C(C=C)(C)C)CCC2</smiles> is Asperochramide B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)O</smiles> is the L-enantiomer of glucitol. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-glucitol.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)O</smiles> is an amino trisaccharide comprising two alpha-N-acetylneuraminyl residues joined by a (2->8)-linkage and attached in turn by a (2->3)-linkage to beta-D-galactose.


The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)F)C</smiles> is dexamethasone in which the hydroxy group at the 17alpha position is substituted by hydrogen. A synthetic corticosteroid with glucocorticoid activity, it is used as an anti-inflammatory and anti-pruritic in the treatment of various skin disorders, including skin allergies and psoriasis. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone.


The molecule <smiles>C1=CC=C2C(=C1)C(C/C(=N\OS(O)(=O)=O)/S[C@]3([C@]([C@@]([C@]([C@](CO)([H])O3)([H])O)([H])O)([H])O)[H])=CN2</smiles> <smiles>C1=CC=C2C(=C1)C(C/C(=N\OS(O)(=O)=O)/S[C@]3([C@]([C@@]([C@]([C@](CO)([H])O3)([H])O)([H])O)([H])O)[H])=CN2</smiles> is A glucosinolate that is the conjugate base of indolylmethylglucosinolic acid. It is also related to or classified as glucosinolate  .


The molecule <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C(O)=O</smiles> <smiles>[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C(O)=O</smiles> is A monocarboxylic acid that is prop-2-enoic acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. It has the role of metabolite . Its functional parent is (+)-artemisinic alcohol . It is a conjugate acid of (+)-artemisinate . It is also related to or classified as octahydronaphthalenes , monocarboxylic acid , sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC3=CC=CC=C3F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC3=CC=CC=C3F</smiles> is (5S,6R,9R)-N-(2-fluorophenyl)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NCC(CC(O)=O)c1ccc(Cl)cc1</smiles> <smiles>NCC(CC(O)=O)c1ccc(Cl)cc1</smiles> is A monocarboxylic acid that is butanoic acid substituted by an amino group at position 4 and a 4-chlorophenyl group at position 3. It acts as a central nervous system depressant, GABA agonist and muscle relaxant. It has the role of central nervous system depressant . It has the role of muscle relaxant . It has the role of GABA agonist . It is also related to or classified as monocarboxylic acid , gamma-amino acid , primary amino compound , monochlorobenzenes .


The molecule <smiles>ON(CCCP(O)(O)=O)C=O</smiles> <smiles>ON(CCCP(O)(O)=O)C=O</smiles> is propylphosphonic acid in which one of the hydrogens at position 3 is substituted by a formyl(hydroxy)amino group. An antibiotic obtained from Streptomyces lavendulae, it specifically inhibits DXP reductoisomerase (EC 1.1.1.267), a key enzyme in the non-mevalonate pathway of isoprenoid biosynthesis. It has the role of antimicrobial agent . It has the role of bacterial metabolite . It has the role of EC 1.1.1.267 (1-deoxy-D-xylulose-5-phosphate reductoisomerase) inhibitor . It is also related to or classified as hydroxamic acid , phosphonic acids .


The molecule <smiles>CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C</smiles> is a sulfonamide, a N-acylurea and a N-sulfonylurea. It has a role as a hypoglycemic agent and an insulin secretagogue.


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


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C3=NC4=CC=CC=C4O3</smiles> is a sulfonamide that is 4-methylbenzenesulfonamide in which one of the hydrogens attached to nitrogen atom is replaced by a 2-(1,3-benzoxazol-2-yl)phenyl group. It is a member of 1,3-benzoxazoles and a sulfonamide.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OP(=O)([O-])[O-])CO)O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 1-phosphate; major species at pH 7.3. It is a conjugate base of a maltose 1-phosphate.


The molecule <smiles>CC1=C(C(C[C@@H](C1)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(C[C@H](CC3(C)C)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)C)\\C)\\C)/C)/C</smiles> is a beta-D-glucoside that is zeaxanthin in which both hydroxy groups have been converted to the corresponding glucosides. It is one of the most polar carotenoids found in nature (solubility in water is 800 ppm, compared with only 12.6 ppm for zeaxanthin itself). It is a beta-D-glucoside and a carotenoid. It derives from a zeaxanthin.


The molecule <smiles>OC(=O)CCCCCNC(=O)CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OC(=O)CCCCCNC(=O)CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A monocarboxylic acid amide  compound having an N-(5-carboxypentyl) substituent and a C-[4-(4-nitrophenoxy)-4-oxobutyl)] substituent. Its functional parent is 6-aminohexanoic acid .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as monocarboxylic acid , C-nitro compound .


The molecule <smiles>[H][C@@]12C[C@@](O)(CC[C@@]1(C)[C@H](O)CCC2=C)C(C)C</smiles> <smiles>[H][C@@]12C[C@@](O)(CC[C@@]1(C)[C@H](O)CCC2=C)C(C)C</smiles> is 4(15)-eudesmene-1beta,7alpha-diol. It has the role of metabolite . It is also related to or classified as eudesmane sesquiterpenoid .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate.


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


The molecule <smiles>C1CC2NCCCN2C1</smiles> is an azabicycloalkane that consists of a hexahydropyrimidine ring fused with a cyclopentane ring at positions 2 and 3. It has a role as a metabolite.


The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](N[C@H]6C=C([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)C)[C@@H]([C@H]4O)O)CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](N[C@H]6C=C([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)C)[C@@H]([C@H]4O)O)CO</smiles> is Acarviostatin I03. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 34:1 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 34:1 and a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine. It derives from a hexadecanoic acid and an oleic acid.


The molecule <smiles>C1CCNC(C1)C(=O)[O-]</smiles> is a piperidinecarboxylate that is the conjugate base of pipecolic acid. It has a role as a human metabolite. It is a conjugate base of a pipecolic acid.


The molecule <smiles>CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC</smiles> is a phosphatidylcholine 13:0 in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a heptanoic acid and a hexanoic acid.


The molecule <smiles>OC1Oc2cc(O)ccc2N(O)C1=O</smiles> <smiles>OC1Oc2cc(O)ccc2N(O)C1=O</smiles> is A cyclic hydroxamic acid that consists of 1,4-benzoxazine bearing three hydroxy substituents at positions 2, 4 and 7 as well as an oxo group at position 3.  It is also related to or classified as lactol  . It is also related to or classified as cyclic hydroxamic acid , benzoxazine .


The molecule <smiles>[H][C@]12[C@H](O)[C@H](CC[C@]1(C)[C@H](O)CCC2=C)C(C)C</smiles> <smiles>[H][C@]12[C@H](O)[C@H](CC[C@]1(C)[C@H](O)CCC2=C)C(C)C</smiles> is (1R,2R,4aS,5R,8aR)-2-isopropyl-4a-methyl-8-methylenedecahydronaphthalene-1,5-diol. It has the role of metabolite . It is also related to or classified as eudesmane sesquiterpenoid .