The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate.


The molecule <smiles>C1=C2[C@@]3(CC[C@@]([C@]3(CC[C@@]2([C@]4(CC[C@H](O)[C@H]([C@@]4(C1)[H])CO)C)[H])C)([C@@H](CCCC(C)C)C)[H])[H]</smiles> <smiles>C1=C2[C@@]3(CC[C@@]([C@]3(CC[C@@]2([C@]4(CC[C@H](O)[C@H]([C@@]4(C1)[H])CO)C)[H])C)([C@@H](CCCC(C)C)C)[H])[H]</smiles> is A 4alpha-hydroxymethyl steroid that is 5-alpha-cholest-7-en-3beta-ol in which the alpha-hydrogen at position 4 has been replaced by a hydroxymethyl group. It is also related to or classified as 4alpha-hydroxymethyl steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .


The molecule <smiles>C1=C(C=C(C2(C1[N+](=O)[O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a sprioketal resulting from the formal condensation of the 2'- and 3'- hydroxy groups of ATP with picric acid. It has a role as an antagonist. It is a C-nitro compound and a spiroketal. It derives from an ATP, a picric acid and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. It is a conjugate acid of a TNP-ATP(5-).


The molecule <smiles>O=C(NCCCNC(=O)C)C1=CC(O)=C(OC)C=C1</smiles> <smiles>O=C(NCCCNC(=O)C)C1=CC(O)=C(OC)C=C1</smiles> is N-(3-acetamidopropyl)-3-hydroxy-4-methoxybenzamide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O=C(N[C@H](C(=O)O)COC(=O)[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)CO)C2=C(O)C(O)=CC=C2</smiles> <smiles>O=C(N[C@H](C(=O)O)COC(=O)[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)CO)C2=C(O)C(O)=CC=C2</smiles> is 2,3-dihydroxy-N-benzoylserine dimer. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>CC1=C(C(=CS1)C(=O)O)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C</smiles> is an N-sulfonylurea in which the sulfur atom is attached to a 4-carboxy-2-methylthiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a metabolite of the herbicide, thiencarbazone-methyl. It has a role as a herbicide, an agrochemical, an EC 2.2.1.6 (acetolactate synthase) inhibitor and a metabolite. It is a thiophenecarboxylic acid, a N-sulfonylurea, an ether and a member of triazoles.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)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=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4S,7S,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. 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@@H]([C@H](C(=O)[O-])O)O)O)O)S(=O)(=O)[O-]</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and sulfo groups of 6-deoxy-6-sulfo-D-gluconic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a 6-deoxy-6-sulfo-D-gluconic acid.


The molecule <smiles>Cc1ccc2[nH]cc(CC(N)C(O)=O)c2c1</smiles> <smiles>Cc1ccc2[nH]cc(CC(N)C(O)=O)c2c1</smiles> is A tryptophan derivative that is tryptophan substituted  by a methyl group at position 5 of the indole ring. It is also related to or classified as tryptophan derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>[C@@H]1(N2C(NC(=O)CC2)=O)O[C@H](COP([O-])([O-])=O)[C@H]([C@H]1O)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)CC2)=O)O[C@H](COP([O-])([O-])=O)[C@H]([C@H]1O)O</smiles> is A uridine 5'-phosphate that is the 5,6-dihydro derivative of uridine 5'-monophosphate; major microspecies at pH 7.3. Its functional parent is uridine 5'-monophosphate(2-) . It is also related to or classified as uridine 5'-phosphate .


The molecule <smiles>O.[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> <smiles>O.[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> is the monohydrate form of (S)-ropivacaine hydrochloride. It has the role of local anaesthetic . It is also related to or classified as hydrate .


The molecule <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(O)=O</smiles> <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(O)=O</smiles> is an anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 5, a carboxymethyl group at position 2 and a 3-oxopentanoyl group at position 3. It is a conjugate acid of aklanonate .   It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as polyphenol , oxo monocarboxylic acid .


The molecule <smiles>CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C([C@@H]3CC[C@@H](C3)C2=O)SC4=CC=CC=C4)Cl</smiles> is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1S,5R) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1R,5S)-benzobicyclon.


The molecule <smiles>O=C1C2=C(O)C3=C([C@H](C(=O)OC)[C@@](O)(CC)CC3)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> <smiles>O=C1C2=C(O)C3=C([C@H](C(=O)OC)[C@@](O)(CC)CC3)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is (9R,10S)-7-Desoxy-z-rhodomycinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC([O-])=O)=O)CC(N)=O)=O)CCCC[NH3+])=O)CCC1)C(N[C@H](C([O-])=O)CCCNC(N)=[NH2+])=O</smiles> <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC([O-])=O)=O)CC(N)=O)=O)CCCC[NH3+])=O)CCC1)C(N[C@H](C([O-])=O)CCCNC(N)=[NH2+])=O</smiles> is A peptide zwitterion that is the dizwitterionic form of neurotensin (1-8) having both carboxy groups deprotonated and the side-chains of L-lysyl and L-arginine protonated. It is the major species at pH 7.3. It is also related to or classified as peptide zwitterion .


The molecule <smiles>C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O</smiles> is an organic cation that is the cationic portion of isavuconazonium sulfate (a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis). It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal 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)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-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C(C(=O)O)N)P(=O)(O)O</smiles> is a non-proteinogenc alpha-amino acid that is alanine in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It has a role as a metabotropic glutamate receptor antagonist and a human metabolite. It is a non-proteinogenic alpha-amino acid, a member of phosphonic acids and an alanine derivative.


The molecule <smiles>COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC</smiles> <smiles>COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC</smiles> is A member of the class of thioureas that is the dimethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has the role of antifungal agrochemical . Its functional parent is 1,2-phenylenediamine . It is also related to or classified as thioureas , benzimidazole precursor fungicide , carbamate fungicide , carbamate ester .


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


The molecule <smiles>COC1=CC=CC2=C1C(=CN2)CN=C=S</smiles> is a member of the class of indoles that is 1H-indole carrying isothiocyanatomethyl and methoxy substituents at positions 3 and 4 respectively. It has a role as an Arabidopsis thaliana metabolite. It is an isothiocyanate, a member of indoles and an aromatic ether.


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


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>ClN1C(=O)CCC1=O</smiles> <smiles>ClN1C(=O)CCC1=O</smiles> is A five-membered cyclic dicarboximide compound having a chloro substituent on the nitrogen atom. Its functional parent is succinimide . It is also related to or classified as dicarboximide  . It is also related to or classified as pyrrolidinone .


The molecule <smiles>COC1=CC=CC=C1N\\2CCS/C2=C(/C#N)\\SC3=C(C=CC(=C3)C(F)(F)F)F</smiles> is a member of the class of thiazolidines that is N-(o-methoxyphenyl)thiazolidine which is substituted at position 2 by a methylene group, the hydrogens of which are replaced by cyano and [2-fluoro-5-(trifluoromethyl)phenyl]sulfanediyl groups; the double bond conjugated to the cyano group has Z configuration. A fungicide intended for use on horticultural crops including strawberries and grapevines. It has a role as an antifungal agrochemical. It is a nitrile, a member of thiazolidines, an aromatic ether, an aryl sulfide, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.


The molecule <smiles>C(C(=O)[O-])([NH3+])NC(=O)N</smiles> is the zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 2-ureidoglycine. It is a member of ureas and an amino acid zwitterion. It is a tautomer of a 2-ureidoglycine.


The molecule <smiles>[O-]C(=O)C[C@@H]1OC(=O)C=C1O</smiles> <smiles>[O-]C(=O)C[C@@H]1OC(=O)C=C1O</smiles> is (S)-5-carboxymethyl-tetronate(1-). It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as tetronic acid derivative .


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


The molecule <smiles>O=C(O)/C=C/C=C\[C@@H](O)CCCCCCCCCCCC/C=C\CCCC</smiles> <smiles>O=C(O)/C=C/C=C\[C@@H](O)CCCCCCCCCCCC/C=C\CCCC</smiles> is Pantheric acid B. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C(/C=C\CCCCCCCCCCC)CC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>C(/C=C\CCCCCCCCCCC)CC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is (4Z)-hexadec-4-enoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-)  .


The molecule <smiles>C(C([O-])=O)C[C@@H](C([O-])=O)[NH2+]C(=O)C</smiles> <smiles>C(C([O-])=O)C[C@@H](C([O-])=O)[NH2+]C(=O)C</smiles> is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amide nitrogen of N-acetyl-L-glutamic acid. Its functional parent is L-glutamate(1-) . It is a conjugate acid of N-acetyl-L-glutamate(2-) . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>O=C1O[C@H](CC=CC(=O)[C@@H](O)[C@H](C[C@@H]2[C@@H](C=3C1=C(O)C=C(O)C3)O2)O)C</smiles> <smiles>O=C1O[C@H](CC=CC(=O)[C@@H](O)[C@H](C[C@@H]2[C@@H](C=3C1=C(O)C=C(O)C3)O2)O)C</smiles> is 4-O-demethylhypothemycin. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


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[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O</smiles> is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 5). It is an [8)-alpha-Neu5Ac-(2->]n and an amino pentasaccharide.


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of mevinolinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mevinolinic acid.


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of CDP(3-) . It is also related to or classified as cytidine 5'-phosphate , pyrimidine ribonucleoside 5'-diphosphate .


The molecule <smiles>NCCNCCNCCNCCN</smiles> <smiles>NCCNCCNCCNCCN</smiles> is tetraethylenepentamine. It has the role of copper chelator . It is also related to or classified as polyazaalkane .


The molecule <smiles>C(C(C(=O)[O-])N)C(=O)N</smiles> is an alpha-amino-acid anion that is the conjugate base of asparagine, arising from deprotonation of the carboxy group. It is a conjugate base of an asparagine.


The molecule <smiles>[125Te]</smiles> <smiles>[125Te]</smiles> is the stable isotope of tellurium with relative atomic mass 124.904425, 71.4 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as tellurium atom  .


The molecule <smiles>C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a N-alkylpiperazine. It has a role as an antiemetic, a histamine antagonist, a calcium channel blocker, a muscarinic antagonist, an anti-allergic agent and a H1-receptor antagonist.


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)C3=CC=CC=N3</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)C3=CC=CC=N3</smiles> is 2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O</smiles> <smiles>O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O</smiles> is the conjugate base of 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid. It is an intermediate in the shikimate pathway. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OS(=O)(=S)[O-].OS(=O)(=S)[O-].[Na+].[Na+].[Na+].[Au]</smiles> is an inorganic salt of sodium, the anion of which is the aurothiosulfate(3-) linear coordination complex. It has a role as an allergen. It contains an aurothiosulfate(3-).


The molecule <smiles>COP(=O)(OC)O\C(c1cc(Cl)c(Cl)cc1Cl)=C/Cl</smiles> <smiles>COP(=O)(OC)O\C(c1cc(Cl)c(Cl)cc1Cl)=C/Cl</smiles> is tetrachlorvinphos. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 1-phenylethenol .    It is also related to or classified as trichlorobenzene  . It is also related to or classified as dialkyl phosphate , organochlorine insecticide , organophosphate insecticide , alkenyl phosphate .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)CCCCCCCCC(OC)=O</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)CCCCCCCCC(OC)=O</smiles> is methyl 8-{[N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate(1-).  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>C/C=C(/C)\\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester and acetate side chains. It is isolated from Kadsura ananosma and has been shown to exhibit neuroprotective activity. It has a role as a metabolite and a neuroprotective agent. It is an aromatic ether, a fatty acid ester, an acetate ester, an organic heterotetracyclic compound, a lignan and an oxacycle. It derives from an angelic acid.


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


The molecule <smiles>IN1C(=O)CCC1=O</smiles> <smiles>IN1C(=O)CCC1=O</smiles> is A five-membered cyclic dicarboximide compound having an iodo substituent on the nitrogen atom. Its functional parent is succinimide . It is also related to or classified as dicarboximide  . It is also related to or classified as pyrrolidinone .


The molecule <smiles>C1=C(C=C(C(=C1Br)O)Br)CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dibromo-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid, a member of phenols and an organobromine compound. It derives from a pyruvic acid and a 2,6-dibromophenol.


The molecule <smiles>O=C1/C(/C2=CCCNC2=C1)=C/C</smiles> <smiles>O=C1/C(/C2=CCCNC2=C1)=C/C</smiles> is Streptazone B2. It is also related to or classified as enamine  . It is also related to or classified as enone  .


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


The molecule <smiles>CC1=CC(=C2C(=C1)OC3=C(O2)C(=O)C(=C4C3(C5C(=CC(=O)C5(C4=O)C)C)C)O)O</smiles> is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 4 and 7, and by methyl groups at the 2, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with a soil-dwelling actinomycete. It has a role as an EC 3.4.22.38 (cathepsin K) inhibitor and a fungal metabolite. It is a polyketide, a member of phenols and an organic heteropentacyclic compound.


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1</smiles> is Stanolone benzoate. It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as steroid ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-44:3 in which the alkyl and acyl groups specified at positions 1 and 2 are docosyl and (10Z,13Z,16Z)-docosatrienoyl respectively. It is a phosphatidylcholine O-44:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (10Z,13Z,16Z)-docosatrienoic acid.


The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45</smiles> is a monoterpenoid indole alkaloid with formula C19H24N2. It is isolated from the flowering plant genus, Tabernaemontana and exhibits anti-addictive properties. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a plant metabolite and a oneirogen. It is an indole alkaloid fundamental parent, an organic heteropentacyclic compound, a monoterpenoid indole alkaloid and a tertiary amino compound. It is a conjugate base of an ibogamine(1+).


The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O</smiles> <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O</smiles> is A semi-synthetic second-generation cephamycin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and  {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms. It has the role of antibacterial drug . It is a conjugate acid of cefotetan(2-) . It is also related to or classified as cephamycin  .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O</smiles> is a xanthene dye that is fluoran carrying four hydroxy substituents at positions 3', 4', 5' and 6'. It has a role as a fluorochrome, a histological dye and a G-protein-coupled receptor antagonist. It is a gamma-lactone, a polyphenol, a xanthene dye, an oxaspiro compound, an organic heteropentacyclic compound and a member of 2-benzofurans. It derives from a fluoran.


The molecule <smiles>C(C/C=C\CCCCCCCCCCC)C(CC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>C(C/C=C\CCCCCCCCCCC)C(CC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is (6Z)-3-oxo-octadec-6-enoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4S,7R,8R)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O</smiles> <smiles>[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O</smiles> is cloxacillin sodium monohydrate. It is also related to or classified as hydrate , organic sodium salt .


The molecule <smiles>O=C(NCCCNC(=O)C)C1=CC(OC)=C(O)C=C1</smiles> <smiles>O=C(NCCCNC(=O)C)C1=CC(OC)=C(O)C=C1</smiles> is N-(3-acetamidopropyl)-4-hydroxy-3-methoxybenzamide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1=CC2=CC(=CC(=C2C(=N1)C)O)O</smiles> is isoquinoline in which the hydrogens at positions 6 and 8 are substituted by hydroxy groups, and those at positions 1 and 3 are substituted by methyl groups.


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(O)CO</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(O)CO</smiles> is 20,26-dihydroxyecdysone. Its functional parent is ecdysone . It is also related to or classified as 26-hydroxy steroid , 20-hydroxy steroid .


The molecule <smiles>CC1=CC(=C(C=C1)C(C)C)O</smiles> is a phenol that is a natural monoterpene derivative of cymene. It has a role as a volatile oil component. It is a member of phenols and a monoterpenoid. It derives from a hydride of a p-cymene.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> is dianion of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate arising from deptonation of both OH groups of the phosphate. It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>Cl.COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC</smiles> <smiles>Cl.COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of (S)-verapamil and hydrogen chloride. It is also related to or classified as hydrochloride .


The molecule <smiles>C1(C2=C(C(C(=C1OC)O)=O)OC(C=C2)=O)=O</smiles> <smiles>C1(C2=C(C(C(=C1OC)O)=O)OC(C=C2)=O)=O</smiles> is A member of the class of p-quinones resulting from the formal oxidation of the hydroquinone moiety of 5,7,8-trihydroxy-6-methoxy-2H-chromen-2-one. Its functional parent is sideretin (reduced form) . It is also related to or classified as p-quinones , organic heterobicyclic compound .


The molecule <smiles>CC1=C(C=O)C(C)(C)CCC1</smiles> <smiles>CC1=C(C=O)C(C)(C)CCC1</smiles> is A monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria. It has the role of bacterial metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>[C-]#[NH+]</smiles> is a hydracid. It is a conjugate acid of a cyanide. It is a tautomer of a hydrogen cyanide.


The molecule <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]</smiles> is A 3-oxo-Delta(4) steroid that is estra-4,9,11-triene carrying an oxo group at position 3 and a hydroxy group at position 17beta. It is a synthetic anabolic steroid used for muscle growth in livestock. It has the role of endocrine disruptor . It has the role of plant metabolite .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C18-steroid , anabolic androgenic steroid .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC</smiles> is an N-hexadecanoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a hexadecanoate and a margarate. It is a conjugate base of a N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3(C(=CC2)[C@@]4([C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](OC5O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O</smiles> <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3(C(=CC2)[C@@]4([C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](OC5O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O</smiles> is melianol.  It is also related to or classified as epoxide  . It is also related to or classified as tetracyclic triterpenoid , organic heterohexacyclic compound .


The molecule <smiles>C=1(C2=C(C(=C(C1OC)O)O)OC(C=C2)=O)O</smiles> <smiles>C=1(C2=C(C(=C(C1OC)O)O)OC(C=C2)=O)O</smiles> is A hydroxycoumarin that is fraxetin which has been substituted by an additional hydroxy group at positions 5. It is the primary molecule exuded by Arabidopsis thaliana roots in response to iron deficiency. It has the role of Arabidopsis thaliana metabolite . Its functional parent is fraxetin . It is also related to or classified as aromatic ether , hydroxycoumarin .


The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=O</smiles> <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=O</smiles> is A seco retinoid formed by fission of the cyclohexene ring with addition of a hydrogen atom at each terminal group thus created. It is also related to or classified as retinals .


The molecule <smiles>C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)O)N)O)O)/CCO</smiles> is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. It has a role as a siderophore. It is a homoallylic alcohol, a hydroxamic acid, a member of 2,5-diketopiperazines, a carboxylic ester, a primary alcohol and a primary amino compound. It is a conjugate acid of a desferricoprogen B(3-).


The molecule <smiles>S1C=CSC1=C1SC=CS1</smiles> <smiles>S1C=CSC1=C1SC=CS1</smiles> is A member of the class of fulvalenes that is ethene substituted by 1,3-dithiol-2-ylidene groups at positions 1 and 2.  It is also related to or classified as fulvalenes  . It is also related to or classified as organosulfur heterocyclic compound .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\\CCCC(=O)[O-])O</smiles> is conjugate base of thromboxane A2 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a monocarboxylic acid anion and a thromboxane anion. It is a conjugate base of a thromboxane A2.


The molecule <smiles>C=1(C(O[C@@H](C1[O-])C)=O)CC2=C(C(=CC(=C2O)C)C(=O)C)O</smiles> <smiles>C=1(C(O[C@@H](C1[O-])C)=O)CC2=C(C(=CC(=C2O)C)C(=O)C)O</smiles> is major microspecies at pH 7.3. Its functional parent is (R)-5-methyl-tetronate . It is also related to or classified as polyketide  . It is also related to or classified as resorcinols , tetronic acid derivative .


The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1</smiles> <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1</smiles> is A luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 7-position. It has the role of metabolite . It is a conjugate acid of luteolin 7-O-beta-D-glucosiduronate . It is a conjugate acid of luteolin 7-O-beta-D-glucosiduronate(2-) .    It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as luteolin O-glucuronoside , trihydroxyflavone , monosaccharide derivative .


The molecule <smiles>C[S@@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N</smiles> <smiles>C[S@@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N</smiles> is an S-adenosyl-L-methionine zwitterion that has S-configuration; major species at pH 7.3. It is also related to or classified as S-adenosyl-L-methionine zwitterion  .


The molecule <smiles>CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1</smiles> <smiles>CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1</smiles> is the (S)-enantiomer of atenolol. It has the role of beta-adrenergic antagonist . It is also related to or classified as atenolol  .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12</smiles> is A penicillanic acid ester that is the 1-phthalidyl ester of ampicillin. It is a prodrug of ampicillin. It has the role of prodrug . Its functional parent is ampicillin . Its functional parent is o-phthalaldehydic acid . It is also related to or classified as penicillanic acid ester .


The molecule <smiles>CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of trans-2-octadecenoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of a trans-2-octadecenoyl-CoA.


The molecule <smiles>O=C(O)/C=C/C=C/C(=C/C=C/C1[C@](O)(/C(=C/C)/C)[C@H]2O[C@H]2[C@H]3[C@H]1CC=C(C3)C)/C</smiles> <smiles>O=C(O)/C=C/C=C/C(=C/C=C/C1[C@](O)(/C(=C/C)/C)[C@H]2O[C@H]2[C@H]3[C@H]1CC=C(C3)C)/C</smiles> is Anthracobic acid A. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=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)NC(=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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC\\1(C2=C(C=CC(=C2)S(=O)(=O)[O-])N(/C1=C/C=C/C3=C4C=CC(=[N+](CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])C=C4OC(=C3)C(C)(C)C)CCCC(=O)O)CCCS(=O)(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic trisodium salt having 2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-634(3-).


The molecule <smiles>N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N</smiles> <smiles>N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N</smiles> is A quinodimethane that is p-quinodimethane in which the methylidene hydrogens are replaced by cyano groups. Its functional parent is p-quinodimethane . It is also related to or classified as nitrile  . It is also related to or classified as alicyclic compound , quinodimethane .


The molecule <smiles>C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-daunosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C1(=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NCC(O)(C)C)NC=3C=CN=C(C3)C(F)(F)F</smiles> <smiles>C1(=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NCC(O)(C)C)NC=3C=CN=C(C3)C(F)(F)F</smiles> is A 1,3,5-triazine which is substituted by (2-hydroxy-2-methylpropyl)nitrilo, 6-(trifluoromethyl)pyridin-2-yl and [2-(trifluoromethyl)pyridin-4-yl]nitrilo groups at positions 2,4 and 6, respectively. It is an isocitrate dehydrogenase-2 (IDH2) inhibitor which has been approved for the treatment of adults with relapsed or refractory acute myeloid leukaemia (AML). It has the role of EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as organofluorine compound  . It is also related to or classified as 1,3,5-triazines , aminopyridine , secondary amino compound , aromatic amine .


The molecule <smiles>C[S@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N</smiles> <smiles>C[S@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N</smiles> is an S-adenosyl-L-methionine zwitterion that has R-configuration; major species at pH 7.3. It is also related to or classified as S-adenosyl-L-methionine zwitterion  .


The molecule <smiles>C(CCCC(=O)O)CCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is heptane substituted at positions 1 and 7 by carboxy groups. It has a role as an antibacterial agent, an antineoplastic agent, a dermatologic drug and a plant metabolite. It is a conjugate acid of an azelaate(2-) and an azelaate.


The molecule <smiles>CCCCOP(=O)(OCCCC)OCCCC</smiles> <smiles>CCCCOP(=O)(OCCCC)OCCCC</smiles> is A trialkyl phosphate that is the tributyl ester of phosphoric acid. It is also related to or classified as trialkyl phosphate .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is octaanion of myo-inositol 1,3,4,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a myo-inositol 1,3,4,6-tetrakisphosphate.


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C[C@]4([C@]3(O[C@@H]5O[C@H]([C@@H](O)CC5)C)C(=O)C[C@@](O)(C)C4)O)[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)C(C8)=O)C)CC7)C)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C[C@]4([C@]3(O[C@@H]5O[C@H]([C@@H](O)CC5)C)C(=O)C[C@@](O)(C)C4)O)[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)C(C8)=O)C)CC7)C)C</smiles> is Kerriamycin A.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


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


The molecule <smiles>CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a methyladenosine carrying a methyl substituent at position 1. It has a role as a human metabolite. It derives from an adenosine.


The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC=2C=CC(=CC2)O</smiles> <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC=2C=CC(=CC2)O</smiles> is major species at pH 7.3. It is also related to or classified as amino-acid betaine .


The molecule <smiles>C1=C(C=C2C(=N1)NC=C2CC3=CN=C(C=C3)NCC4=CC=C(N=C4)C(F)(F)F)Cl</smiles> <smiles>C1=C(C=C2C(=N1)NC=C2CC3=CN=C(C=C3)NCC4=CC=C(N=C4)C(F)(F)F)Cl</smiles> is A pyrrolopyridine that is 5-chloro-1H-pyrrolo[2,3-b]pyridine which is substituted by a [6-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)pyridin-3-yl]methyl group at position 3. It is a potent multi-targeted receptor tyrosine kinase inhibitor of CSF-1R, KIT, and FLT3 (IC50 of 20 nM, 10 nM and 160 nM, respectively). Approved by the FDA for the treatment of adult patients with symptomatic tenosynovial giant cell tumor (TGCT). It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as aminopyridine , pyrrolopyridine , secondary amino compound .


The molecule <smiles>Cl.COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC</smiles> <smiles>Cl.COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of dexverapamil and hydrogen chloride. It competitively inhibits the multidrug resistance efflux pump P-glycoprotein (MDR-1, EC 3.6.3.44), thereby potentially increasing the effectiveness of a wide range of antineoplastic drugs which are inactivated by MDR-1 mechanisms. Dexverapamil hydrochloride exhibits lower calcium antagonistic activity and toxicity than racemic verapamil hydrochloride. It has the role of EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>CN1Cc2c(ncn2-c2ccsc2C1=O)C(=O)OC(C)(C)C</smiles> <smiles>CN1Cc2c(ncn2-c2ccsc2C1=O)C(=O)OC(C)(C)C</smiles> is Ro 19-4603. It is also related to or classified as tert-butyl ester  . It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>S1C(=N[C@@](C1)(C(=O)OCCC2=CC=C(O)C=C2)C)C3=NC=CC=C3O</smiles> <smiles>S1C(=N[C@@](C1)(C(=O)OCCC2=CC=C(O)C=C2)C)C3=NC=CC=C3O</smiles> is (R)-desferri-ferrithiocinmethylester. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C(CS(=O)[O-])[NH3+]</smiles> is zwitterionic form of hypotaurine arising from migration of a proton from the sulfonate group to the amino group; major species at pH 7.3. It is a conjugate acid of a hypotaurine(1-). It is a tautomer of a hypotaurine.


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


The molecule <smiles>CCCCCCCCC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,4E)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E,4E)-tetradecadienoyl-CoA.


The molecule <smiles>CCC1=NC(C(=O)N)=C(NC2=CC=C(N3CCC(CC3)N4CCN(C)CC4)C(OC)=C2)N=C1NC5CCOCC5</smiles> <smiles>CCC1=NC(C(=O)N)=C(NC2=CC=C(N3CCC(CC3)N4CCN(C)CC4)C(OC)=C2)N=C1NC5CCOCC5</smiles> is A member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by {3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}nitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. 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 is also related to or classified as primary carboxamide  . It is also related to or classified as monomethoxybenzene , piperidines , aromatic amine , pyrazines , N-methylpiperazine , oxanes , secondary amino compound .


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


The molecule <smiles>CC[C@](C)(O)C(=O)C(O)=O</smiles> <smiles>CC[C@](C)(O)C(=O)C(O)=O</smiles> is the S enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of (S)-3-hydroxy-3-methyl-2-oxopentanoate . It is also related to or classified as 3-hydroxy-3-methyl-2-oxopentanoic acid  .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-D-mannopyranose and beta-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-D-mannose.


The molecule <smiles>O=C1OC([C@]23O[C@@]45C(=O)[C@@]6(C[C@@](C2=C1)(C(=O)C)[C@]([C@]5(C(=O)O[C@H]4C)C6=C)(C)CC3=O)C)(C)C</smiles> <smiles>O=C1OC([C@]23O[C@@]45C(=O)[C@@]6(C[C@@](C2=C1)(C(=O)C)[C@]([C@]5(C(=O)O[C@H]4C)C6=C)(C)CC3=O)C)(C)C</smiles> is Dhilirolide N. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[O-]C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=[NH2+])N)NC([C@H](CCC(=O)N)[NH3+])=O)=O)=O)=O)=O)=O)=O)=O</smiles> <smiles>[O-]C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=[NH2+])N)NC([C@H](CCC(=O)N)[NH3+])=O)=O)=O)=O)=O)=O)=O)=O</smiles> is A peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-12. It is the major species at pH 7.3. It is a conjugate acid of apelin-12 . It is also related to or classified as peptide cation .


The molecule <smiles>[O-]OP(=O)([O-])[O-]</smiles> is a trivalent inorganic anion obtained by removal of all three protons from peroxyphosphoric acid. It is a phosphorus oxoanion and a trivalent inorganic anion.


The molecule <smiles>CCCCCCCCCCCCN1CC(OC(C1)C)C</smiles> is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound. It contains a dodecyl group.


The molecule <smiles>O=C(NCCC(=O)OC)C1=CC(O)=C(O)C=C1</smiles> <smiles>O=C(NCCC(=O)OC)C1=CC(O)=C(O)C=C1</smiles> is Peniginseng A. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)N)O)NC(=O)C)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)N)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(=O)N)O)O)NC(=O)C)O)NC(=O)C)NC(=O)C)O)NC=O</smiles> is an amino hexasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-beta-D-quinovose, 4-deoxy-4-formamido-beta-D-quinovose, 2-acetamido-2-deoxy-alpha-D-galacturonamide and 2-acetamido-2-deoxy-alpha-D-galacturonamide residues linked in a (1->4), (1->3), (1->2), (1->4), (1->4) sequence.


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


The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCCCCCC([O-])=O</smiles> <smiles>[H]C(CCCCCC)=C([H])CCCCCCCCCC([O-])=O</smiles> is an unsaturated long-chain fatty acid anion and the conjugate base of vaccenic acid, arising from deprotonation of the carboxylic acid group.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as unsaturated fatty acid anion , straight-chain fatty acid anion .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCC=CCC=CCC</smiles> is (2E,6Z,9Z)-dodecatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is a UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine as the sugar component. It derives from an UDP-alpha-D-glucosamine. It is a conjugate acid of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-).


The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O</smiles> is a deoxyallose that is beta-D-allopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.


The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 13-methyltetradecanoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent . It is also related to or classified as nucleoside  .


The molecule <smiles>[Na+].CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1</smiles> <smiles>[Na+].CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1</smiles> is an organic sodium salt having loxoprofen(1-) as the counterion. The parent acid, loxoprofen, is a prodrug that is rapidly converted to its active trans-alcohol metabolite following oral administration. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C</smiles> is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional hydroxymethyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol and a cholestanoid.


The molecule <smiles>S(C=1C(=O)N2C=3C(=CC=NC3C1)C4=C2C=CC=C4)C</smiles> <smiles>S(C=1C(=O)N2C=3C(=CC=NC3C1)C4=C2C=CC=C4)C</smiles> is 5-(Methylthio)canthin-6-one. It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-sn-glycero-3-phosphate.


The molecule <smiles>Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C</smiles> <smiles>Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C</smiles> is A compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution. It has the role of plant metabolite . Its functional parent is alloxazine . It is also related to or classified as 7,8-dimethylbenzo[g]pteridine-2,4-dione .


The molecule <smiles>C=1C(O[C@@H](C1[O-])C)=O</smiles> <smiles>C=1C(O[C@@H](C1[O-])C)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as tetronic acid derivative .


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@H]([C@H]3[C@H](O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O</smiles> is a lignan that is pinoresinol attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roost of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a furofuran, a lignan, a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a pinoresinol.


The molecule <smiles>CC1=C(C=O)C(C)(C)C[C@H](O)C1</smiles> <smiles>CC1=C(C=O)C(C)(C)C[C@H](O)C1</smiles> is A monoterpenoid formally derived from beta-cyclocitral by hydroxylation. Its functional parent is beta-cyclocitral . It is also related to or classified as monoterpenoid .


The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O</smiles> is a D-glucopyranuronic acid in which the anomeric centre has beta-configuration. It has a role as a metabolite. It is a conjugate acid of a beta-D-glucuronate.


The molecule <smiles>[H+].[Cl-].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12</smiles> <smiles>[H+].[Cl-].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12</smiles> is talampicillin hydrochloride. Its functional parent is talampicillin . It is also related to or classified as hydrochloride .


The molecule <smiles>O=CC1=C(OC)C=C(O)C=C1C</smiles> <smiles>O=CC1=C(OC)C=C(O)C=C1C</smiles> is Isoevernin aldehyde. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCC(C)CCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid that is tetradecanoic acid in which one of the hydrogens at psoition 10 has been replaced by a methyl group. It is one of a number of methyl-branched fatty acids that have been identified as constituents of sheep perinephric fat. It is a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid.


The molecule <smiles>C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)C=4C=CC=CC4F</smiles> <smiles>C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)C=4C=CC=CC4F</smiles> is an imidazobenzodiazepine that is 4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted by a methyl, 2-fluorophenyl and chloro groups at positions 1, 6 and 8, respectively. It has the role of anxiolytic drug . It has the role of central nervous system depressant . It has the role of antineoplastic agent . It has the role of anticonvulsant . It has the role of sedative . It has the role of general anaesthetic . It has the role of muscle relaxant . It has the role of apoptosis inducer . It has the role of GABAA receptor agonist .  It is also related to or classified as organochlorine compound  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as imidazobenzodiazepine .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>CN(C)CCSS(O)(=O)=O</smiles> <smiles>CN(C)CCSS(O)(=O)=O</smiles> is an S-alkyl thiosulfate having 2-(dimethylamino)ethyl as the alkyl group. It is also related to or classified as S-alkyl thiosulfate  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of D-ribitol 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O</smiles> <smiles>Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O</smiles> is coproporphyrinogen I. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of coproporphyrinogen I(4-) . It is also related to or classified as coproporphyrinogen  .


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=CC=C2)CC34OO[C@H]3NC5=C4C=CC=C5</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=CC=C2)CC34OO[C@H]3NC5=C4C=CC=C5</smiles> is 2R, 3R-dioxeto-Cyclo-(L-Trp-L-Phe). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C5CCC[N+]6=C5C(=C4OC7=C3C=C8CCCN9C8=C7CCC9)CCC6)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C.[Br-]</smiles> is a fluorescent dye having an absorption wavelength of 580 nm and an emission wavelength of 601 nm, derived from a xanthene-based heteroheptacycle. It has a role as a fluorochrome. It is an organic bromide salt and an organic heteroheptacyclic compound. It contains a X-rhod-1(1+). It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.


The molecule <smiles>COc1cc(ccc1-c1nc2ncccc2[nH]1)S(C)=O</smiles> <smiles>COc1cc(ccc1-c1nc2ncccc2[nH]1)S(C)=O</smiles> is an imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent. It has the role of cardiotonic drug . It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor . It has the role of adenosine A1 receptor antagonist . It is also related to or classified as sulfoxide  . It is also related to or classified as imidazopyridine .


The molecule <smiles>CCCCCCCCCCCCCCC/C=C/C(=O)O</smiles> is an octadecenoic acid with the double bond at position 2. It is an octadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of an octadec-2-ene.


The molecule <smiles>Oc1ccc(cc1)-c1cn2c(OS(O)(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1</smiles> <smiles>Oc1ccc(cc1)-c1cn2c(OS(O)(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1</smiles> is Renilla luciferyl sulfate. Its functional parent is Renilla luciferin . It is a conjugate acid of Renilla luciferyl sulfate(1-) . It is also related to or classified as heterocyclyl sulfate .


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


The molecule <smiles>C12=C[C@@H](C[C@H]([C@]1(C[C@@H](CC2)C(=C)C)C)C)O</smiles> <smiles>C12=C[C@@H](C[C@H]([C@]1(C[C@@H](CC2)C(=C)C)C)C)O</smiles> is A 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol that is (-)-4-epi-eremophilene in which the 2-pro-R hydrogen has been replaced by a hydroxy group. Its functional parent is (-)-4-epi-eremophilene . It is also related to or classified as 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol  .


The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.


The molecule <smiles>O=C(OC)C1=C(OC=C1CO)CCCCC</smiles> <smiles>O=C(OC)C1=C(OC=C1CO)CCCCC</smiles> is HS071. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .


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


The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)[NH+]2C</smiles> <smiles>[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)[NH+]2C</smiles> is the conjugate acid of ecgonine methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of ecgonine methyl ester . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC(C)c1cccc(C(C)C)c1N=[U]123456789([Se]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C</smiles> <smiles>CC(C)c1cccc(C(C)C)c1N=[U]123456789([Se]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C</smiles> is A uranium coordination entity consisting of uranium(V) bound to two pentamethylcyclopentadienyl groups, a 2,6-diisopropylanilino group (via a U=N bond) and a phenylselenyl group. It is also related to or classified as uranium coordination entity , organoselenate .


The molecule <smiles>C12=CCC[C@H]([C@]1(C[C@@H](CC2)C(=C)C)C)C</smiles> <smiles>C12=CCC[C@H]([C@]1(C[C@@H](CC2)C(=C)C)C)C</smiles> is A member of the class of octahydronahthalenes that is (-)-eremophilene in which the carbon bearing the methyl group at position 4 (i.e. the methyl group furthest from the isopropenyl group) has R configuration instead of S.  It is also related to or classified as sesquiterpene  . It is also related to or classified as octahydronaphthalenes , carbobicyclic compound .


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


The molecule <smiles>C(C#N)C(C(=O)O)N</smiles> <smiles>C(C#N)C(C(=O)O)N</smiles> is an alanine derivative obtained by replacement of one of the methyl hydrogens in alanine with a cyano group.  It is also related to or classified as aliphatic nitrile  . It is also related to or classified as alanine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>O=C1C2=C(O)C3=C(C[C@](O)(CC)CC3)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> <smiles>O=C1C2=C(O)C3=C(C[C@](O)(CC)CC3)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is 10-Desoxy-gamma-rhodomycinon. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CCNC1=CC2=C(C3=CC=CC=C31)N=C4C=C(C(=[N+](C)CC)C=C4O2)C</smiles> is a cationic fluorescent dye derived from benzo[a]phenoxazin-7-ium. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.


The molecule <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC([O-])=O)=O)CC(N)=O)=O)CCCC[NH3+])=O)CCC1)C([O-])=O</smiles> <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC([O-])=O)=O)CC(N)=O)=O)CCCC[NH3+])=O)CCC1)C([O-])=O</smiles> is A peptide anion of neurotensin (1-7) resulting from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-proline residues, and protonation of the side chain of L-lysyl group. It is the major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>COC1=CC2=C(CN(C2=O)C3=NC(=CS3)C(=O)NC4=C(C=CN=C4)N5CCNCC5)C=C1</smiles> is an aromatic amide obtained by formal condensation of the amino group of 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid with the primary amino group of 4-(piperazin-1-yl)pyridin-3-amine. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is an aromatic amide, an aminopyridine, a N-arylpiperazine, a member of 1,3-thiazoles, an aromatic ether, a gamma-lactam and a member of isoindoles.


The molecule <smiles>C(C(NCCCC[C@@H](C(O)=O)N)=O)(C)O</smiles> <smiles>C(C(NCCCC[C@@H](C(O)=O)N)=O)(C)O</smiles> is an N(6)-acyl-L-lysine that has lactoyl as the N(6)-acyl group. It is also related to or classified as N(6)-acyl-L-lysine  .


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-[[(3S,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]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH3+][C@H](C(=O)N[C@H](C(=O)[O-])CC(C)C)CC=1N=CNC1</smiles> <smiles>[NH3+][C@H](C(=O)N[C@H](C(=O)[O-])CC(C)C)CC=1N=CNC1</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Leu. Major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C1=2C[C@@H](C[C@H]([C@]1(C[C@@H](CC2)C(=C)C)C)C)O</smiles> <smiles>C1=2C[C@@H](C[C@H]([C@]1(C[C@@H](CC2)C(=C)C)C)C)O</smiles> is an eremorphilane sesquiterpenoid that is (+)-5-epi-aristolochene in which the pro-R hydrogen at position 2 has been replaced by a hydroxy group. Its functional parent is (+)-5-epi-aristolochene . It is also related to or classified as homoallylic alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as octahydronaphthalenes , eremophilane sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)[NH2+][C@@H]2[C@@H]([C@H]([C@@H]([C@H](C2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)[NH2+][C@@H]2[C@@H]([C@H]([C@@H]([C@H](C2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is an ammonium ion resulting from the protonation of the amino group of validamycin A. The major species at pH 7.3. It has the role of antimicrobial agent . It has the role of bacterial metabolite . It has the role of EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor . It has the role of EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor . It has the role of EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor . It has the role of antifungal agrochemical . It is a conjugate acid of validamycin A . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[O-][Ru](=O)(=O)=O.CCC[N+](CCC)(CCC)CCC</smiles> <smiles>[O-][Ru](=O)(=O)=O.CCC[N+](CCC)(CCC)CCC</smiles> is A quaternary ammonium salt having tetrapropylammonium as the cation and perruthenate as the anion. It is also related to or classified as quaternary ammonium salt , ruthenium coordination entity .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCCN)N</smiles> is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-phenylalanine joined in sequence by peptide linkages; corresponds to the sequence in the yellow feverspecific peptide epitope K9F. It has a role as an epitope.


The molecule <smiles>C1=C2[C@@]3(CC[C@@]([C@]3(CCC2[C@]4(CC[C@H](O)[C@H]([C@@]4(C1)[H])C=O)C)C)([C@@H](CCCC(C)C)C)[H])[H]</smiles> <smiles>C1=C2[C@@]3(CC[C@@]([C@]3(CCC2[C@]4(CC[C@H](O)[C@H]([C@@]4(C1)[H])C=O)C)C)([C@@H](CCCC(C)C)C)[H])[H]</smiles> is 4alpha-formyl-5alpha-cholest-7-en-3beta-ol. It is also related to or classified as Delta(7)-sterol  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .


The molecule <smiles>C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=C(N2C7=C53)C=CC(=C8O)O)C(=O)NC6=O)N)OC</smiles> is a indolocarbazole alkaloid that is 4'-N-demethyl staurosporine substituted by hydroxy groups at positions 8 and 9 and an xo group at position 7. Isolated from Cystodytes solitus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indolocarbazole, an indolocarbazole alkaloid, an organic heterooctacyclic compound and a member of phenols. It derives from a staurosporine.


The molecule <smiles>O=C(C=CC)C</smiles> <smiles>O=C(C=CC)C</smiles> is an enone that is pent-2-ene in which the two methylene hydrogens have been replaced by an oxo group. It has the role of biomarker . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human urinary metabolite . It is also related to or classified as enone  .


The molecule <smiles>C(CCCC(=C(CC)[H])[H])=O</smiles> <smiles>C(CCCC(=C(CC)[H])[H])=O</smiles> is A monounsaturated fatty aldehyde that is octanal which has undergone formal dehydrogenation to give a double bond between positions 5 and 6. It is also related to or classified as volatile organic compound , monounsaturated fatty aldehyde .


The molecule <smiles>CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O</smiles> <smiles>CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O</smiles> is A diisocyanate in which the two isocyanate groups are linked by an isophorone substituent. Its functional parent is isophorone . It is also related to or classified as diisocyanate .


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


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)O</smiles> is a trisaccharide consisting of two D-rhamnose units, each linked to a third alpha-D-rhamnose by an alpha-(1->2)- and an (1->3)- linkage, respectively.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1O)Br</smiles> is a bromophenol containing only hydroxy and bromo substituents that are para to one another. It has a role as a mouse metabolite, a persistent organic pollutant, a human xenobiotic metabolite, a rat metabolite, a human urinary metabolite and a marine metabolite.


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)O)[H])C</smiles> is an organosulfonate oxoanion that is the conjugate base of tauroursocholic acid, obtained by the deprotonation of the sulfonic acid group. It is the major microspecies at pH 7.3. It has the role of human metabolite . It has the role of rat metabolite . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C</smiles> is A norterpene that is an acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group. It has the role of immunological adjuvant . It has the role of biomarker .  It is also related to or classified as long-chain alkane  . It is also related to or classified as norterpene .


The molecule <smiles>C(#N)CC1C(C(=CC1)C)(C)C</smiles> <smiles>C(#N)CC1C(C(=CC1)C)(C)C</smiles> is A nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 2,2,3-trimethylcyclopent-3-en-1-yl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has the role of fragrance .  It is also related to or classified as nitrile  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-D-carnitine in which  the acyl group specified is propanoyl. It is also related to or classified as O-acyl-D-carnitine  .


The molecule <smiles>[C@]12(N(C(=C(CS1)C[N+]3=C4N(C=C3)N=CC=C4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=NSC(=N5)N)=N\OC)=O)[H]</smiles> <smiles>[C@]12(N(C(=C(CS1)C[N+]3=C4N(C=C3)N=CC=C4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=NSC(=N5)N)=N\OC)=O)[H]</smiles> is A fourth-generation cephalosporin antibiotic having imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is also related to or classified as cephalosporin  . It is also related to or classified as thiadiazoles , imidazopyridazine .


The molecule <smiles>C[C@H](CC1=CC(=C(C(=C1)OC)O)OC)[C@H](CC2=CC(=C(C=C2)O)OC)COC(=O)C</smiles> is a lignan that is 2,3-dimethylbutyl acetate substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a member of phenols and an acetate ester.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=CC(=CC7=O)N)N8C=CC(=CC8=O)N)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=CC1=O)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of three deoxycytidine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-T-T-T-C.


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])C)O)[H])C</smiles> is tauroallocholate(1-). Its functional parent is allocholate . It is also related to or classified as bile acid anion .


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,9S,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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=CC(=C1)C(COCCCCCCNC[C@@H](C2=CC=C(C3=C2C=CC(N3)=O)O)O)(F)F</smiles> <smiles>C1=CC=CC(=C1)C(COCCCCCCNC[C@@H](C2=CC=C(C3=C2C=CC(N3)=O)O)O)(F)F</smiles> is A quinolone that is 8-hydroxyquinolin-2(1H)-one which carries a 2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl group at position 5. It is a long acting beta2-adrenoceptor agonist currently in development for the treatment of chronic obstructive pulmonary disease (COPD) and asthma. It has the role of beta-adrenergic agonist .  It is also related to or classified as ether  . It is also related to or classified as secondary alcohol  . It is also related to or classified as organofluorine compound  . It is also related to or classified as quinolone , monohydroxyquinoline , secondary amino compound .


The molecule <smiles>C=1(C(=C(C(=CC1C(=O)C)C)O)COC)O</smiles> <smiles>C=1(C(=C(C(=CC1C(=O)C)C)O)COC)O</smiles> is hydroxyclavatol methyl ether. Its functional parent is hydroxyclavatol . It is also related to or classified as polyketide  . It is also related to or classified as resorcinols .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C</smiles> is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.


The molecule <smiles>C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O</smiles> is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(3-). It is a conjugate acid of a pentetate(5-).


The molecule <smiles>C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)N[C@@H]([C@H](CC)C)C([O-])=O)=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)[NH3+])=O)=O)=O)(=O)[O-]</smiles> <smiles>C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)N[C@@H]([C@H](CC)C)C([O-])=O)=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)[NH3+])=O)=O)=O)(=O)[O-]</smiles> is A peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-7. It is the major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as peptide anion .


The molecule <smiles>CN(C)CCCN1c2ccccc2Sc2ccccc12</smiles> <smiles>CN(C)CCCN1c2ccccc2Sc2ccccc12</smiles> is A phenothiazine deriative in which the phenothiazine tricycle has a 3-(dimethylaminopropyl) group at the N-10 position. It has the role of phenothiazine antipsychotic drug . It has the role of H1-receptor antagonist . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of muscarinic antagonist . It has the role of antiemetic . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as tertiary amine  . It is also related to or classified as phenothiazines .


The molecule <smiles>CC[C@@H]1CN(C)[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]1([C@@]2(C(=O)OC)[H])[H])=O)[H]</smiles> <smiles>CC[C@@H]1CN(C)[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]1([C@@]2(C(=O)OC)[H])[H])=O)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , alkaloid ester , tertiary amino compound , monoterpenoid indole alkaloid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> is 1-[(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]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)[N-]S(=O)(=O)C)N4C=CC(=O)NC4=O.[Na+]</smiles> is an organic sodium salt having dasabuvir(1-) as the counterion; used (in the form of the hydrate) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It contains a dasabuvir(1-).


The molecule <smiles>C1=CC(=O)OC1CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-oxo-2,5-dihydro-2-furylacetic acid.


The molecule <smiles>C(CC(=O)N[C@@H](CSS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is a Glu-Cys-Gly tripeptide derivative of glutathione distinguished by an additional sulfhydryl substituent on the S of Cys. It is a tripeptide, a L-cysteine derivative and a S-substituted glutathione. It derives from a glutathione. It is a conjugate acid of a S-sulfanylglutathionate(1-).


The molecule <smiles>Clc1ccccc1CN1CCc2sccc2C1</smiles> <smiles>Clc1ccccc1CN1CCc2sccc2C1</smiles> is A thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group. It has the role of fibrin modulating drug . It has the role of hematologic agent . It has the role of anticoagulant . It has the role of platelet aggregation inhibitor . It has the role of P2Y12 receptor antagonist . It is also related to or classified as thienopyridine , monochlorobenzenes .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 13-methyltetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent . It is also related to or classified as nucleoside  .


The molecule <smiles>CC(=O)CCCC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> <smiles>CC(=O)CCCC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A carotenone compound arising from oxidative cleavage of the 5',6'-double bond. It has the role of plant metabolite .  It is also related to or classified as diketone  . It is also related to or classified as enone  . It is also related to or classified as carotenone , methyl ketone .


The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B2. It has a role as a metabolite and an antioxidant. It is a proanthocyanidin, a gallate ester, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B2.


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


The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a beta-D-glucoside consisting of docosanoic (behenic) acid having a beta-D-glucosyloxy group at position 13. It derives from a docosanoic acid. It is a conjugate acid of a 13-(beta-D-glucosyloxy)docosanoate.


The molecule <smiles>CC(C)c1cccc(C(C)C)c1O</smiles> <smiles>CC(C)c1cccc(C(C)C)c1O</smiles> is A phenol resulting from the formal substitution of the hydrogen at the 2 position of 1,3-diisopropylbenzene by a hydroxy group. It has the role of anticonvulsant . It has the role of sedative . It has the role of intravenous anaesthetic . It has the role of radical scavenger . It has the role of antiemetic . It is also related to or classified as phenols  .


The molecule <smiles>C(C(=O)N)[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](CC(=O)N)C(=O)N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(=O)N1[C@@H](CCC1)C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N2[C@H](C(=O)NCC(NCCN(CCNC(CCC(N)=O)=O)C(CCCCS(=O)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)=O)=O)CCC2)=O)CO)=O)CC5=CC=C(C=C5)O)=O)C)CCCNC(N)=N)=O)=O)CC6=CC=C(C=C6)O)=O)CO)=O)CC=7N=CNC7)C(C)C)=O)C(C)C)=O)CCC(=O)N)=O)CC=8C=CC=CC8)=O)CC(C)C)=O)N</smiles> <smiles>C(C(=O)N)[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](CC(=O)N)C(=O)N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(=O)N1[C@@H](CCC1)C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N2[C@H](C(=O)NCC(NCCN(CCNC(CCC(N)=O)=O)C(CCCCS(=O)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)=O)=O)CCC2)=O)CO)=O)CC5=CC=C(C=C5)O)=O)C)CCCNC(N)=N)=O)=O)CC6=CC=C(C=C6)O)=O)CO)=O)CC=7N=CNC7)C(C)C)=O)C(C)C)=O)CCC(=O)N)=O)CC=8C=CC=CC8)=O)CC(C)C)=O)N</smiles> is A carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the terminal amino group of a (2-{[2-(4-amino-4-oxobutanamido)ethyl]amino}ethyl)amino chain, to the -NH- group proximal to the amino-acid-linked amino group  of which is also linked an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide unit via a 5-(ethylsulfinyl)pentanoyl chain. It is also related to or classified as oligo(amidoamine) .


The molecule <smiles>[H]C(=O)\C=C\C=C(C)\C=C\C([H])=O</smiles> <smiles>[H]C(=O)\C=C\C=C(C)\C=C\C([H])=O</smiles> is A 1,8-dialdehyde compound having double bonds in the 2-, 4- and 6-positions and a methyl substituent at the 4-position.  It is also related to or classified as enal  . It is also related to or classified as dialdehyde , apo carotenoid .


The molecule <smiles>C=1(C(=C(C(=CC1C(=O)C)C)O)COCC)O</smiles> <smiles>C=1(C(=C(C(=CC1C(=O)C)C)O)COCC)O</smiles> is hydroxyclavatol ethyl ether. Its functional parent is hydroxyclavatol . It is also related to or classified as polyketide  . It is also related to or classified as resorcinols .


The molecule <smiles>O=C(O)[C@H](C(=C)C)CCC(=O)OC</smiles> <smiles>O=C(O)[C@H](C(=C)C)CCC(=O)OC</smiles> is Pentanedioic acid 2-(1-methylethenyl)-5-methyl ester. It is also related to or classified as methyl-branched fatty acid .


The molecule <smiles>CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a member of the class of acetophenones that is acetophenone substituted at the para-position by a nitro group. It is a C-nitro compound and a member of acetophenones.


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a sphingomyelin 38:1 obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.


The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 15-methylhexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent . It is also related to or classified as nucleoside  .


The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3</smiles> <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3</smiles> is A 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional formyl substituent at position 4alpha. It has the role of human metabolite . It is also related to or classified as 4alpha-formyl steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .


The molecule <smiles>Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12</smiles> <smiles>Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12</smiles> is A dipyridodiazepine that is  5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as cyclopropanes , dipyridodiazepine .


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=C(ON=C3C)C</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=C(ON=C3C)C</smiles> is 1-[[(3R,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]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S([C@]1(N(C(=O)[C@H](SC)N(C1=O)C)C)CC2=CC=C(O)C=C2)C</smiles> <smiles>S([C@]1(N(C(=O)[C@H](SC)N(C1=O)C)C)CC2=CC=C(O)C=C2)C</smiles> is (3S,6R)-6-(para-hydroxybenzyl)-1,4-dimethyl-3,6-bis(methylthio)piperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C1C2=C(OC(=C1)C3(OC3CCC)C)C4=C(O)C5=C(C(OC(=O)C)CCC5=O)C=C4C=C2CC(=O)O</smiles> <smiles>O=C1C2=C(OC(=C1)C3(OC3CCC)C)C4=C(O)C5=C(C(OC(=O)C)CCC5=O)C=C4C=C2CC(=O)O</smiles> is Kapurimycin A1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@H](C(=O)[O-])O</smiles> is an N-acyl-(2S)-hydroxyglycinate that is the conjugate base of N-(9Z-octadecenoyl)-(2S)-hydroxyglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(9Z-octadecenoyl)-(2S)-hydroxyglycine.


The molecule <smiles>C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)[O-])=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)[NH3+])=O)=O)=O)(=O)[O-]</smiles> <smiles>C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)[O-])=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)[NH3+])=O)=O)=O)(=O)[O-]</smiles> is A peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-6. It is the major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>C([C@H](C(=O)O)N)O</smiles> is the R-enantiomer of serine. It has a role as a NMDA receptor agonist, a human metabolite and an Escherichia coli metabolite. It is a D-alpha-amino acid and a serine. It is a conjugate base of a D-serinium. It is a conjugate acid of a D-serinate. It is an enantiomer of a L-serine. It is a tautomer of a D-serine zwitterion.


The molecule <smiles>O=C(C[C@H](CCCCCCCCCCCCCCC)O)O</smiles> <smiles>O=C(C[C@H](CCCCCCCCCCCCCCC)O)O</smiles> is A 3-hydroxyoctadecanoic acid in which the chiral centre has S configuration. It is also related to or classified as 3-hydroxyoctadecanoic acid  .


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


The molecule <smiles>C(CCCCCCCCCC)CCCCC(OCCCC)=O</smiles> <smiles>C(CCCCCCCCCC)CCCCC(OCCCC)=O</smiles> is A hexadecanoate ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of butanol. It has the role of insect repellent . It has the role of animal metabolite . It has the role of plant metabolite . It is also related to or classified as hexadecanoate ester  .