mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC(=O)C1=C(\N=N\N2CC3C[C@H](C2)C2=CC=CC(=O)N2C3)C2=C(N1)C=CC=C2</smiles> is an indolyl carboxylate ester that is 1H-indole substituted by methoxycarbonyl and (E)-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)diazenyl groups at positions 2 and 3, respectively. It targets the enoyl reductase domain of fungal fatty acid synthase, exhibits broad-spectrum antifungal activity, is bioactive against the filamentous mold, Aspergillus fumigatus and has minimal mammalian cytotoxicity. It has the role of antifungal agent. It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor. It is also related to or classified as methyl ester .    It is also related to or classified as triazene derivative . It is also related to or classified as bridged compound, indolyl carboxylate ester, tertiary amino compound, organic heterocyclic compound.
The molecule <smiles>C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O</smiles> is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23. It is a cucurbitacin, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a lanostane.
The molecule <smiles>Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1</smiles> is (S)-1-(2,5-xylyloxy)-3-morpholinopropan-2-ol. Its functional parent is propan-2-ol. It is also related to or classified as morpholines.
The molecule <smiles>CC1=NC=CC2=C1NC1=C2C=CC(O)=C1</smiles> is A 9H-beta-carboline carrying a methyl substituent at C-1 and a hydroxy group at C-7; major microspecies at pH 7.3. It has the role of autophagy inducer. It has the role of antifungal agent. It has the role of apoptosis inducer. Its functional parent is beta-carboline. It is also related to or classified as indole alkaloid, harmala alkaloid.
The molecule <smiles>O=C1OCC(C(=O)OC[C@@]2(O)[C@H]3C(=O)OCC(=C[C@@H]3[C@@H](C(C)C)CC2)C(=O)O)=C[C@H]4[C@H]1[C@@](O)(CC[C@@H]4C(C)C)COC(=O)/C(=C/[C@H]5C=6C(=O)OCC6CC[C@@H]5C(C)C)/CO</smiles> is Trivirensol B. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)NCCO)OO2)O</smiles> is an N-acylethanolamine compound formed by a condensation of prostaglandin H2 and ethanolamine. It is a N-acylethanolamine and a prostaglandins H. It derives from a prostaglandin H2.
The molecule <smiles>[CH+]1C2CC34C(C1(OC2(CC3)C)C)CCC4C</smiles> is an organic cation obtained by abstraction of a hydride from position 7 of 2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1(6,9).0(1,5)]tridecane. Its functional parent is 2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1(6,9).0(1,5)]tridecane. It is also related to or classified as organic cation.
The molecule <smiles>CC(C)C[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)NC(=O)C3=CC=CC=C3</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of N-benzoyl-L-leucine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a L-phenylalanine derivative.
The molecule <smiles>O=P(c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is A phosphine oxide in which the substituents on phosphorus are three phenyl groups. It is also related to or classified as phosphine oxide .
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 11-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an 11-epi-prostaglandin F2alpha.
The molecule <smiles>O(C1=CC=C(C(C)(C)C)C=C1)C(=O)C2=C(ON=C2C)C</smiles> is 4-(tert-butyl)phenyl 3,5-dimethylisoxazole-4-carboxylate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>O=C([O-])[C@@H]([NH3+])C[C@@H](CNC(=[NH2+])N)O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (4S)-4-hydroxy-L-arginine; major microspecies at pH 7.3. It is also related to or classified as gamma-hydroxy-L-arginine .
The molecule <smiles>OC(=O)CC1(O)CCCCC1</smiles> is A 3-hydroxy monocarboxylic acid consisting of cyclohexane carrying carboxymethyl and hydroxy substituents both at the 1-position. Its functional parent is acetic acid. It is also related to or classified as 3-hydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of stearic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from an octadecanoic acid. It is a conjugate acid of a stearoyl-CoA(4-).
The molecule <smiles>O=C1CCC(=O)O1</smiles> is succinic anhydride. Its functional parent is succinic acid. It is also related to or classified as cyclic dicarboxylic anhydride, tetrahydrofurandione.
The molecule <smiles>c1ccc2cnncc2c1</smiles> is an azaarene that is the 2,3-diaza analogue of naphthalene. The parent of the class of phthalazines. It is also related to or classified as mancude organic heterobicyclic parent, phthalazines, azaarene, ortho-fused heteroarene.
The molecule <smiles>CC(C)CCC[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying an additional hydroxy group at position 20 with S-configuration. It has a role as a human metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins.
The molecule <smiles>CC(=O)C#C</smiles> is butyn-2-one. Its functional parent is butan-2-one.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as methyl ketone.
The molecule <smiles>C(C[C@](CC([O-])=O)(O)C)=O</smiles> is A hydroxy monocarboxylic acid anion corresponding to the conjugate base of (R)-mevaldic acid; major species at pH 7.3. It is also related to or classified as mevaldate .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[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)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O</smiles> is a linear amino pentasaccharide consisting of the tetrasaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine having an alpha-N-acetylneuraminyl residue attached at the 3-position of the galactosyl residue at the non-reducing end. It is an amino pentasaccharide and a glucosamine oligosaccharide.
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)CN(C)C(=O)NC4CCCCC4</smiles> is 3-cyclohexyl-1-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-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>Oc1ccc(\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O</smiles> is tricarboxylate anion of 2-caffeoylisocitric acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>[H]C(C)=C(C)CCC([H])=C(C)CCC=C(C)C</smiles> is 2,6,10-trimethyldodeca-2,6,10-triene. It is also related to or classified as alkatriene . It is also related to or classified as sesquiterpene .
The molecule <smiles>CC(C)CCCCCCCCC/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 methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isopentadec-2-enoic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an (E)-isopentadec-2-enoyl-CoA(4-).
The molecule <smiles>OC(=O)C1=NC2=CC=CC=C2C2=C1C1=C(N2)C(I)=CC=C1</smiles> is an indoloquinoline that is 11H-indolo[3,2-c]quinoline substituted by carboxy and iodo groups at positions 6 and 10, respectively. It is a potent inhibitor of DYRK1A (IC50 = 6 nM). It has the role of EC 2.7.12.1 (dual-specificity kinase) inhibitor.   It is also related to or classified as organoiodine compound . It is also related to or classified as indoloquinoline, monocarboxylic acid.
The molecule <smiles>CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2</smiles> is an aromatic ketone that is N-propylpiperidine in which a hydrogen at positon 2 of the propyl group is replaced by a p-ethylbenzoyl group. It is a member of piperidines and an aromatic ketone.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)O</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexadecanoic acid (palmitic acid) with the amino group of (2S)-hydroxyglycine. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-(2S)-hydroxyglycinate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-icosanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-icosanoyltaurine.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> is (6S,7R,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1NC(NC2=CC=CC=C2)=N\C1=C/C1=CC2=C(OCO2)C=C1</smiles> is A member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a (2-anilino-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene)methyl group at position 5. It is an inhibitor of DYRK1A, DYRK2, CLK1, and CLK3 (IC50s = 0.04, 0.035, 0.015, and 4.5 muM, respectively). It has the role of autophagy inducer. It has the role of EC 2.7.12.1 (dual-specificity kinase) inhibitor. It has the role of neuroprotective agent. It has the role of nootropic agent. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as imidazolone, benzodioxoles, substituted aniline.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=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 the phosphate and diphosphate functions of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA.
The molecule <smiles>CC[C@H](N)C([O-])=O</smiles> is L-2-aminobutyrate. Its functional parent is butyrate. It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>O=s1cccc1</smiles> is A cyclic heterone that is thiophene carrying an oxo group at position 1. Its functional parent is thiophene. It is also related to or classified as cyclic heterone.
The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3)C=C(C=C4O)O)O)C(=O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetracenomycin F1.
The molecule <smiles>CC(=O)C(N[C@@H](CCC([O-])=O)C(=O)[O-])=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as N-acyl-L-glutamic acid.
The molecule <smiles>C[C@H](O)[C@H](C)C(O)=O</smiles> is A 2-methyl-3-hydroxybutyric acid that has (2S,3S)-configuration. It is a conjugate acid of (2S,3S)-3-hydroxy-2-methylbutanoate. It is also related to or classified as 3-hydroxy-2-methylbutanoic acid .
The molecule <smiles>C(C(=O)C(=O)O)C(=O)O</smiles> is an oxodicarboxylic acid that is succinic acid bearing a single oxo group. It has a role as a metabolite. It is an oxo dicarboxylic acid and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of an oxaloacetate(2-).
The molecule <smiles>CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C</smiles> is A polycyclic alkane that is tetrahedrane in which each of the hydrogens is substituted by a tert-butyl group. It is also related to or classified as polycyclic alkane .
The molecule <smiles>CC(C)NC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC</smiles> is (2S,3S,4R)-2-(hydroxymethyl)-4-[[(2-methoxy-1-oxoethyl)-propan-2-ylamino]methyl]-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCSCC(O)=O</smiles> is A C7 sulfur-containing carboxylic acid. Its functional parent is octanoic acid.  It is also related to or classified as carboxylic acid . It is also related to or classified as sulfur-containing carboxylic acid.
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 an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-octadecenoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecenoyl-CoA. It derives from a trans-octadec-2-enoic acid. It is a conjugate acid of a trans-2-octadecenoyl-CoA(4-).
The molecule <smiles>C=C(C(N[C@@H](CCC([O-])=O)C(=O)[O-])=O)O[C@H]1C=CC=C([C@@H]1O)C([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as N-acyl-L-glutamic acid, tricarboxylic acid trianion.
The molecule <smiles>CC1=CC(=O)N(C(=C1)C2CCCCC2)[O-].C(CO)[NH3+]</smiles> is the ethanolamine salt of ciclopirox. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections. It has a role as an antibacterial agent and an antiseborrheic. It is an organoammonium salt and a hydroxypyridone antifungal drug. It contains a ciclopirox and an ethanolaminium(1+).
The molecule <smiles>[C@H]([C@H]([C@@H]([C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)O)(C(=O)[O-])NC(=O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>O[C@H]1[C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H](C(C[C@H]2N)=O)CO)N)N</smiles> is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-amino-2,3-dideoxy-alpha-D-erythro-hexopyranosid-4-ulose derivative. It has the role of bacterial xenobiotic metabolite. Its functional parent is 2-deoxystreptamine. It is also related to or classified as triamine . It is also related to or classified as aminoglycoside, primary amino compound.
The molecule <smiles>CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)C)CO</smiles> is an organic heteropentacyclic compound of the class of epipolythiodioxopiperazine. Isolated from Chaetomium globosum and Farrowia seminuda, it exhibits immunosuppressive activity. It has a role as an immunosuppressive agent and a Chaetomium metabolite. It is a member of indoles, an organic disulfide and an organic heteropentacyclic compound.
The molecule <smiles>[O-]C(=O)C[C@@H]1OC(=O)C=C1</smiles> is conjugate base of (S)-5-oxo-2,5-dihydro-2-furylacetic acid. It is also related to or classified as 6-oxo monocarboxylic acid anion.
The molecule <smiles>C1(C(C(=CC(=C1)C[C@@H](C([O-])=O)[NH3+])SC[C@@H](C([O-])=O)[NH3+])=O)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as 1,2-benzoquinones . It is also related to or classified as zwitterion .
The molecule <smiles>CCCCCCCCCC([O-])=O</smiles> is A fatty acid anion 10:0 that is the conjugate base of decanoic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as omega-methyl-medium-chain fatty acid anion .  It is also related to or classified as fatty acid anion 10:0 . It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-42:4 in which the alkyl and acyl group specified at positions 1 and 2 are icosyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It is a phosphatidylcholine O-42:4, a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a PC(O-20:0/22:4). It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine . It is also related to or classified as phosphatidylcholine 34:2 .
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC=C(O)C=C4)=CC(OC3C=C(OC)C2)=O)CO</smiles> is 5,4'-Dihydroxy-7-methoxy-4-phenylcoumarin 5-O-galactoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CC(=O)OC(C)=O</smiles> is an acyclic carboxylic anhydride derived from acetic acid. It has the role of metabolite. It has the role of reagent. It is also related to or classified as acyclic carboxylic anhydride.
The molecule <smiles>C12=C(C(=C(C(O1)=O)NC(C=3C=C(C(=CC3)O)CC=C(C)C)=O)O)C=CC(=C2Cl)O[C@H]4[C@@H]([C@@H]([C@@H](OC)C(O4)(C)C)OC(=O)C=5NC=CC5)O</smiles> is A hydroxycoumarin antibiotic with formula C34H35ClN2O11, that is produced by Streptomyces roseochromogenes. It has the role of antimicrobial agent. It has the role of bacterial metabolite.  It is also related to or classified as ether .  It is also related to or classified as phenols . It is also related to or classified as hexoside . It is also related to or classified as organochlorine compound . It is also related to or classified as benzamides, pyrroles, hydroxycoumarin, monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain saturated fatty acid that is octacosane in which one of the terminal methyl groups has been oxidised to the corresponding carboxy group. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of an octacosanoate.
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)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=C(C(=CC(=C1)C[C@@H](C([O-])=O)[NH3+])SC[C@@H](C([O-])=O)[NH3+])O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC2=CC=3OC(=O)C=C(C3C=C2)C)CO</smiles> is 4-Methylumbelliferyl-alpha-D-glucopyranoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](CO)C(=O)[O-]</smiles> is a N-(fatty acyl)-L-serine(1-) that is the conjugate base of N-arachidonoyl-L-serine, resulting from the derotonation of the carboxy group. Major species at pH 7.3. It derives from an arachidonate. It is a conjugate base of a N-arachidonoyl-L-serine.
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)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[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)CO)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)O)O</smiles> is a branched amino heptasaccharide consisting of a chain of four alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->8), (2->3) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-galactosaminyl residue. It has a role as an epitope. It is an amino heptasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CCCCCN</smiles> is A primary aliphatic amine that is n-pentane in which a hydrogen of one of the methyl groups is replaced by an amino group. A water-soluble liquid with boiling point 104degreeC, it is a strong irritant. It is also related to or classified as primary aliphatic amine .
The molecule <smiles>CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)CN3CCOCC3</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCN1C(=C(C=N1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C)O[C@H](C)OC(=O)OC</smiles> is a 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has S-configuration. It has a role as a proherbicide. It is an enantiomer of a (R)-tolpyralate.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A CMP-sugar having 3-deoxy-beta-D-manno-octulosonic acid as the sugar component. It is a conjugate acid of CMP-3-deoxy-beta-D-manno-octulosonate(2-). It is also related to or classified as CMP-sugar .
The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a tripeptide composed of L-aspartic acid, L-glutamine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-glutamine and a L-serine.
The molecule <smiles>CCCCC[NH3+]</smiles> is an alkylaminium that is the conjugate acid of pentan-1-amine resulting from the protonation of the primary amino group; Major species at pH 7.3. It is a conjugate acid of pentan-1-amine. It is also related to or classified as alkylaminium .
The molecule <smiles>[13C](=O)=O</smiles> is a (13)C-modified compound that is carbon dioxide in which the carbon is present as its (13)C isotope. It has a role as a diagnostic agent. It is a (13)C-modified compound, a one-carbon compound, a carbon oxide and a gas molecular entity.
The molecule <smiles>COC(=O)OC</smiles> is A carbonate ester that is carbonic acid in which both hydrogens are replaced by methyl groups. A flammable, colourless liquid (m.p. 2-4degreeC, b.p. 90degreeC) with a characterstic ester-like odour, it is used as a 'green' methylating agent and as a solvent. It has the role of reagent. It has the role of solvent. It is also related to or classified as carbonate ester.