mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC=C(C=C1)CC(C#N)/C(=C/C2=CC=C(C=C2)OC)/C#N</smiles> is a dinitrile that is butanedinitrile substituted by 4-methoxybenzyl and 4-methoxybenzylidene groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a monomethoxybenzene and a dinitrile.
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)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10S)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-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-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@H]1C[C@@H]([C@@]2(CO2)[C@H]3[C@@H]1[C@@H]4[C@](CC[C@@H](C(=C)C[C@H]3O4)O)(C)OC(=O)C)OC(=O)C</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, a eunicellin diterpenoid, a macrocycle, an oxacycle and an epoxide.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C</smiles> is a C21-steroid that is pregnane substituted by an oxo group at position 20 and a hydroxy group at position 3. It is a 20-oxo steroid, a 3-hydroxy steroid and a C21-steroid. It derives from a hydride of a pregnane.
The molecule <smiles>C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)([O-])[O-].O=[Mo+2]=S</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Mo(=O)(=S)-molybdopterin cofactor; major species at pH 7.3. It is a conjugate base of a Mo(=O)(=S)-molybdopterin cofactor.
The molecule <smiles>C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@@H]2[C@@H](C[C@]1([C@H](CC)O2)[H])O</smiles> is plasmodiophorol B(1-). It is also related to or classified as octadecanoid anion, epoxy fatty acid anion, hydroxy fatty acid anion.
The molecule <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-40564. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N.OS(=O)(=O)O</smiles> is the aminoglycoside sulfate salt that is the sulfate salt of neomycin B; a component of neomycin sulfate. It contains a framycetin.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])O)[C@@H](CO)O)O)O</smiles> is a carbohydrate acid anion obtained by deprotonation of the carboxy group of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine O-36:0 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and octadecanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-36:0. It derives from an octadecanoic acid.
The molecule <smiles>N=1N(C(=C(C(C1)=O)C(=O)[O-])CC)C2=CC=C(C=C2)Cl</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of clofencet. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,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>C1COC(=O)C1[NH3+]</smiles> is the conjugate acid of homoserine lactone; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a homoserine lactone.
The molecule <smiles>C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@@H]2[C@H](C[C@]1([C@H](CC)O)[H])O2</smiles> is plasmodiophorol A(1-). It is also related to or classified as octadecanoid anion, epoxy fatty acid anion, hydroxy fatty acid anion.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C)C(=O)O</smiles> is a methyl-branched fatty acid that is heptadecanoic (margaric) acid bearing a methyl substituent at position 2 (the S-enantiomer). It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a heptadecanoic acid. It is a conjugate acid of a (2S)-2-methylheptadecanoate.
The molecule <smiles>CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as decanoyl and oleoyl respectively. It derives from an oleic acid.
The molecule <smiles>CC(=O)C[C@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[Na+]</smiles> is an organic sodium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It contains a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin sodium.
The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC3=C2N=CC=C3</smiles> is a member of the class of quinolines that is a mixed aminal resulting from the formal condensation oftrichloroacetaldehyde with the amide nitrogen of trans-cinnamamide and the primary amino group of 1-quinolin-8-ylthiourea. It is a selective inhibitor of cellular complexes that dephosphorylate eukaryotic translation initiation factor 2 subunit alpha (eIF2alpha). It is a member of quinolines, a member of thioureas, an aminal, an organochlorine compound and a secondary carboxamide. It derives from a trichloroacetaldehyde and a trans-cinnamamide.
The molecule <smiles>[C@@H]1([C@@H](C[C@]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)([C@H](CC)O)[H])O)O</smiles> is ectocarpin D(1-). It is also related to or classified as hydroxy fatty acid anion, icosanoid anion.
The molecule <smiles>N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A tripeptide composed of one L-arginine and two L-aspartic acid units joined in sequence by peptide linkages. Its functional parent is L-arginine. Its functional parent is L-aspartic acid. It is also related to or classified as tripeptide .
The molecule <smiles>CSCC(=O)O</smiles> is a sulfur-containing carboxylic consisting of thioglycolic acid carrying an S-methyl substituent. It has a role as a xenobiotic metabolite. It is a sulfur-containing carboxylic acid, a monocarboxylic acid and a methyl sulfide. It derives from a thioglycolic acid. It is a conjugate acid of a (methylthio)acetate.
The molecule <smiles>[H]N([H])C(=NC([H])([H])C([H])([H])C([H])([H])C([H])(N([H])C(=O)C(N([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])C1(C(=O)N([H])C([H])(C2=C([H])C([H])=C(F)C([H])=C2[H])C3=C([H])C([H])=C(F)C([H])=C3[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])N([H])[H]</smiles> is mM-102 (HMTase Inhibitor IX) is a high-affinity peptidomimetic inhibitor of the WDR5/MLL1 protein-protein interaction. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1C2(CN1CC3=NC=CS3)[C@H]([C@H](N2CC4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3S)-3-phenyl-1-(3-pyridinylmethyl)-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It has a role as an antigen. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H]C12CCC3(C)C(O)C1([H])C(C)(C)CCCC23C</smiles> is (-)-longiborneol.  It is also related to or classified as secondary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C(C[C@]34C)O</smiles> is an androstanoid that is testosterone substituted at C2 by a hydroxy group with undefined stereochemistry. It is an androstanoid, a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 2-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a testosterone.
The molecule <smiles>C1=CC(=C(C=C1CC(=O)[O-])[N+](=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of (4-hydroxy-3-nitrophenyl)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (4-hydroxy-3-nitrophenyl)acetic acid. It is a conjugate acid of a (3-nitro-4-oxidophenyl)acetate.
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)[C@@H](C3=CC=C(C=C3)O)[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of nocardicin G; major species at pH 7.3. It is a tautomer of a nocardicin G.
The molecule <smiles>[C@H]12[C@H](C[C@]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)([C@H](CC)O)[H])O2</smiles> is ectocarpin C(1-). It is also related to or classified as epoxy fatty acid anion, hydroxy fatty acid anion, icosanoid anion.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)COC)CC4CCOCC4)CO</smiles> is LSM-40566. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>NCC(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A dipeptide formed from glycyl and L-aspartic acid residues. It has the role of metabolite. It is a conjugate acid of Gly-Asp(1-). It is also related to or classified as dipeptide .
The molecule <smiles>CC(=O)OCC(C(=O)C1=CC(=C(C=C1)OC)OC)OC(=O)C</smiles> is an aromatic ketone that is propiophenone substituted by acetoxy groups at positions 1 and 2 and methoxy groups at positions 3' and 4' respectively. It is an aromatic ketone, a dimethoxybenzene and an acetate ester. It derives from a propiophenone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 35:3 zwitterion in which the acyl groups at positions 1 and 2 are specified as 10Z-heptadecenoyl and linoleoyl respectively. It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion and a phosphatidylethanolamine 35:3 zwitterion.
The molecule <smiles>C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O</smiles> is the 5-phospho derivative of D-ribitol. It derives from a ribitol. It is a conjugate acid of a D-ribitol 5-phosphate(2-).
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C</smiles> is a cholestanoid that is cholest-6-ene substituted by a beta-hydroxy group at position 3 and a peroxy group between positions 5 and 8 (the 5alpha,8alpha stereoisomer). Isolated from the sea urchin Diadema setosum, it exhibits cytotoxicity against variuos cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, a cholestanoid and a 3beta-sterol.
The molecule <smiles>[C@H]12[C@H](C[C@H]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)/C=C/C)O2</smiles> is ectocarpin B(1-). It is also related to or classified as epoxy fatty acid anion, icosanoid anion.
The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(O)=O</smiles> is A dipeptide formed from L-tyrosine and glycine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>[C@@]12([C@@]3(C(=C([C@]4(CC3)C(OC(C=C4)=O)(C)C)C)C[C@](C1=C)(C(=O)[C@@](C2=O)(O)C)C)C)C(=O)OC</smiles> is preaustinoid A3. It is also related to or classified as tertiary alcohol .    It is also related to or classified as carboxylic ester . It is also related to or classified as terpene lactone, organic heterotetracyclic compound, meroterpenoid.
The molecule <smiles>C1=C(NC=N1)CC(=O)COP(=O)([O-])[O-]</smiles> is dianion of 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> is LSM-40568. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)NC[C@@H](C1=CC(=C(C=C1)O)O)O</smiles> is an optically active phenylethanolamine compound having an isopropyl substituent attached to the nitrogen atom. It has a role as a sympathomimetic agent and a beta-adrenergic agonist. It is a catecholamine and a member of phenylethanolamines.
The molecule <smiles>O=C(O)CCC1(OC=2C(=CC(OC3OC(C(=O)O)C(O)C(O)C3O)=CC2CC1)C)C</smiles> is delta-CEHC glucuronide. Its functional parent is delta-CEHC. It is also related to or classified as lipopolysaccharide . It is also related to or classified as glucosiduronic acid, 1-benzopyran.
The molecule <smiles>CC1(C2=C(C=CC(=C2)NC(=O)CI)[N+](=C1/C=C/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC5=C4C=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])(C)C)C)C.[K+].[K+]</smiles> is an organic potassium salt, a cyanine dye, an organosulfonate salt, an organoiodine compound, a secondary carboxamide, an organic heterotricyclic compound and a member of indoles. It has a role as a fluorochrome.
The molecule <smiles>CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is an N(4)-acetylcytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
The molecule <smiles>[C@H]12[C@H](C[C@H]([C@@H]1/C=C\CCCCCCCC([O-])=O)/C=C/C)O2</smiles> is ectocarpin A(1-). It is also related to or classified as octadecanoid anion, epoxy fatty acid anion.
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> is 1-[[(3R,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]-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>CCN1C(C(C2=C1C=CC(=C2)S(=O)(=O)O)(C)C)/C=C/C=C/C=C\\3/C(C4=C(N3CCCCCC(=O)NCCNC(=O)CO[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6C[C@H]([C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)C)C=CC(=C4)S(=O)(=O)O)(C)C</smiles> is a cyanine conjugate in which digitoxigenin is connected to Cy5 via a 6-[(2-acetamidoethyl)amino]-6-oxohexyl linker. It has a role as an epitope. It is a cyanine conjugate and a monocarboxylic acid amide. It derives from a digoxigenin and a Cy5 dye.
The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-40572. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C)C/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a 2-methylbutylglucosinolate.
The molecule <smiles>[NH3+]CC(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the terminal and side-chain carboxy groups and protonation of the terminal amino group of Gly-Asp; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C[C@H](C[C@H](C)O)/C=C(\\C)/C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=C(NC2=CC=CC=C21)Br)C(=O)N</smiles> is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, a marine metabolite and an animal metabolite. It is a depsipeptide, a member of indoles and an organobromine compound.
The molecule <smiles>O=C(O)CCC1(OC=2C(=CC(OS(=O)(=O)O)=CC2CC1)C)C</smiles> is delta-CEHC sulfate. Its functional parent is delta-CEHC. It is also related to or classified as alkyl sulfate, fatty acid derivative.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O</smiles> is an aminobenzoic acid that is anthranilic acid with a nitro substituent at position 4. It has a role as a mutagen. It is an aminobenzoic acid and a nitrobenzoic acid. It derives from an anthranilic acid.
The molecule <smiles>C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O</smiles> is a carboxylic ester compound formed from condensation between retronecine and (2S,3R)-2,3-dihydroxy-2-isopropylbutanoic acid. It is a member of pyrrolizines, an azabicycloalkane and a carboxylic ester.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OCCCCCN)O[C@@H]5CO)O[C@@H]4CN=[N+]=[N-])[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino hexasaccharide derivative that is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp6N3-(1->4)-beta-D-Glcp (CHEBI:194350), the reducing-end residue of which is linked glycosidically to a 5-aminopentyl group linker. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp6N3-(1->4)-beta-D-Glcp. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as glycoside . It is also related to or classified as amino hexasaccharide.
The molecule <smiles>C[C@H]1C[C@@H](C)CC[C@@]12CC(NC(N2)=N)=O</smiles> is an azaspiro compound resulting from the spiro-fusion of 2-imino-1,3-diazinan-4-one at position 6 with 1,3-dimethylcyclohexane. It is a marine metabolite isolated from Vietnamese pufferfish Tetraodon biocellatus and a potential intermediate in the biosynthetic pathway leading to the synthesis of tetrodotoxin. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as organic heterobicyclic compound, azaspiro compound.
The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)OC)C)O</smiles> is a dihydroxyflavanone that is (2S)-flavanone with hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a methoxy group at position 4'. It has a role as a radical scavenger and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4</smiles> is [(2S,3S)-6-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCOC(COC(=O)C[C@@H]\\1C(=CO[C@H](/C1=C/C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O</smiles> is a secoiridoid glycoside isolated from Ligustrum lucidum which has been shown to exhibit antioxidant activity against hemolysis of red blood cells induced by free radicals. It has a role as an antioxidant, an antiviral agent and a plant metabolite. It is a monosaccharide derivative, a member of catechols, a beta-D-glucoside, a member of pyrans, a monoterpene glycoside, a methyl ester and a secoiridoid glycoside.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>OS(=O)(=O)[O-]</smiles> is a sulfur oxoanion. It is a conjugate base of a sulfuric acid. It is a conjugate acid of a sulfate.
The molecule <smiles>C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(C[C@H](C(=C[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)CO)OC(C)=O)[H])C</smiles> is major species at pH 7.3.  It is also related to or classified as diterpene . It is also related to or classified as organic anion, polycyclic olefin, carbotricyclic compound.
The molecule <smiles>OC(=O)CC1=C(C=CC=C1)[N+]([O-])=O</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the ortho- position by a nitro group. Its functional parent is nitrobenzene. Its functional parent is phenylacetic acid. It is also related to or classified as phenylacetic acids, C-nitro compound.
The molecule <smiles>CC1=NC=C(C(=C1O)CN[C@@H](CCCCNC(=O)C)C(=O)O)COP(=O)(O)O</smiles> is a N(6)-acyl-L-lysine arising from reductive N-alkylation of N(6)-acetyl-L-lysine by pyridoxal-5-phosphate. It has a role as an epitope and an antigen. It is an organic phosphate and a N(6)-acyl-L-lysine. It derives from a pyridoxal. It is a conjugate acid of a N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate(2-).
The molecule <smiles>N[C@@H](CCCC[n+]1cc(CC[C@H](N)C(O)=O)c(CCC[C@H](N)C(O)=O)c(CC[C@H](N)C(O)=O)c1)C(O)=O</smiles> is desmosine. Its functional parent is L-lysine. It is also related to or classified as aromatic amino acid.
The molecule <smiles>C1C[NH+]2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75</smiles> is an indole alkaloid cation obtained by protonation of the tertiary amino group of strychnine. It is a conjugate acid of a strychnine.
The molecule <smiles>C1N(C1)CCNCCN</smiles> is A primary amino compound that is ethane-1,2-diamine in which the hydrogen on one of the amino groups is replaced by a 2-(aziridin-1-yl)ethyl group. It is a angiotensin-converting enzyme 2 (ACE2) inhibitor and a potential therapeutic agent for treating SARS coronavirus infections. It has the role of EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor. It has the role of anticoronaviral agent. Its functional parent is diethylenetriamine. It is also related to or classified as aziridines, primary amino compound, secondary amino compound.
The molecule <smiles>CC(=O)OC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC(=O)C)OC3=O</smiles> is a member of the class of coumestans that is the diacetate ester derivative of coumestrol. It is a member of coumestans, a delta-lactone and an acetate ester. It derives from a coumestrol.