mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@H](NS(=O)(=O)CCCCCCCC)C=7C=C(C(=CC7)O)OC=8C=C5C=C(C8)O)=O)(C(N[C@]9([H])C%10=CC=C(O)C(=C%10)C%11=C(C=C(C=C%11O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%12O[C@H](CO)[C@H]([C@@H]([C@H]%12NC(=O)C)O)O)NC9=O)O)[H])C3</smiles> is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-22-(octylsulfonylamino)-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent. It is also related to or classified as oligopeptide .
The molecule <smiles>P(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC)(O)(O)=O</smiles> is Glycerol 1-(9Z-octadecenoate) 2-tetradecanoate 3-phosphate. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of CTP; major species present at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as nucleoside 5'-triphoshate(4-) .
The molecule <smiles>CC1=CC(=C(C=C1)NC2=C(C=CC=N2)C(=O)NCC3=CC=CS3)C</smiles> is 2-(2,4-dimethylanilino)-N-(thiophen-2-ylmethyl)-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C[C@H](CCC[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#14. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)N)C2=CNC=C2</smiles> is a member of the class of pyrroles carrying a 2-amino-3-chlorophenyl substituent at position 3. It has a role as a bacterial metabolite. It is a member of pyrroles, a member of monochlorobenzenes, a substituted aniline and an indole alkaloid.
The molecule <smiles>CC(C)CCCCCCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of 7-methyloctyl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a 7-methyloctyl hydrogen sulfate.
The molecule <smiles>O([C@@H]1OC([C@H](O)[C@H](O)C1O[C@@H]2OC([C@@H](O)[C@H](O)C2O)CO)CO)C3[C@@H](O)[C@H](O)C(O[C@H]3OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC(O)=C(O)C=C6)CO</smiles> is Quercetin 3-glucosyl-(1->2)-galactosyl-(1->2)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a henicosasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked a beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man linear hexasaccharide group via a (1->3) linkage and a beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man branched undecasaccharide group via a (1->6) linkage, while to the N-acetyl-beta-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>[C@@H]1(N2C(N=C(N)C(=C2)C)=O)O[C@H](COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])[C@H]([C@H]1O)O</smiles> is the ribonucleoside triphosphate oxoanion that is 5-methyl-CTP protonated to pH 7.3. Its functional parent is CTP(4-). It is also related to or classified as nucleoside 5'-triphoshate(4-) .
The molecule <smiles>C[C@H](C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#12-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O</smiles> is a disaccharide derivative consisting of 4-chloro-4-deoxy-alpha-D-galactopyranose and 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose units linked by a glycosidic bond. It has a role as an environmental contaminant, a xenobiotic and a sweetening agent. It is a disaccharide derivative and an organochlorine compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)OC[C@H]([C@@H]([C@@H]([C@H](CO)NC(=O)C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)NC(=O)C)O)O)CO)CO)O)O</smiles> is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two D-GalNAc-(1->4)-D-GlcNAc moities attached via (1->3)- and (1->6)-linkages. It has a role as a carbohydrate allergen. It is an oligosaccharide derivative and a glucosamine oligosaccharide.
The molecule <smiles>CCN(CC)CCO</smiles> is A member of the class of ethanolamines that is aminoethanol in which the hydrogens of the amino group are replaced by ethyl groups. Its functional parent is ethanolamine. It is also related to or classified as primary alcohol . It is also related to or classified as ethanolamines, tertiary amino compound.
The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4([C@H](OC(=O)C)C[C@H](OC(=O)C)C5(C)C)C)C)C</smiles> is 1-acetoxychevalone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O([C@]([C@@]1([N+]2(C([C@@]([C@](C1([H])[H])(C(C2([H])[H])([H])[H])[H])(C(=C([H])[H])[H])[H])([H])[H])C([H])([H])[H])[H])(C3=C4C(=NC(=C3[H])[H])C(=C(C(OC([H])([H])[H])=C4[H])[H])[H])[H])[H]</smiles> is n-methyl-quinidine (NMQ)is a low permeability amphipathic monoquaternary molecule. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=C(O)C=C4)CO</smiles> is Neoliquiritin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(=O)CCS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of 3-oxopropane-1-sulfonic acid, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as alkanesulfonate oxoanion .
The molecule <smiles>C(NC1=CC=C(C=C1)Cl)(NC=2C=CC(=CC2)Cl)=O</smiles> is A phenylurea that is urea in which one of the hydrogens of each amino group is replaced by a 4-chlorophenyl group. It is also related to or classified as phenylureas, monochlorobenzenes.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#12. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O</smiles> is a flavonolignan isolated from Silybum marianum. It has a role as a plant metabolite. It is a flavonolignan, a polyphenol, a member of guaiacols and a secondary alpha-hydroxy ketone.
The molecule <smiles>CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O</smiles> is a 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a 1,8-naphthyridine derivative, a N-arylpiperazine, a quinolone antibiotic and a fluoroquinolone antibiotic.
The molecule <smiles>C[C@@]1([C@H]2[C@H](C(O)=O)[C@@]34CC(=C)[C@@](O)(C3)CC[C@H]4C2=CC(=O)[C@@H]1O)C(O)=O</smiles> is A tetracyclic diterpenoid obtained by catabolism of gibberellin A8. It has the role of metabolite. Its functional parent is gibberellin A8. It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as enone . It is also related to or classified as dicarboxylic acid, tetracyclic diterpenoid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-cyclohexyl-3-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1</smiles> is A purine 2'-deoxyribonucleoside 5'-diphosphate having adenine as the nucleobase. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of dADP(3-). It is also related to or classified as 2'-deoxyadenosine 5'-phosphate, purine 2'-deoxyribonucleoside 5'-diphosphate.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OCC(C(=O)C3=C(O)C2)C=4C(OC)=CC=5OCOC5C4)COC(=O)CC(O)=O</smiles> is Cicerin 7-(6-malonylglucoside). It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C(NC1=CC=C(C=C1)OC(F)(F)F)(NC2CCN(CC2)S(=O)(=O)C)=O</smiles> is A phenylurea that is urea substituted by 1-(methylsulfonyl)piperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has the role of EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor. It is also related to or classified as phenylureas.
The molecule <smiles>C[C@H](C[C@@H](O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhas#12. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)CCCCCCC/C=C\\C(=O)N1CCCCC1</smiles> is an N-acylpiperidine resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the amino group of piperidine. It is an enamide, a fatty amide, a N-acylpiperidine and a tertiary carboxamide. It derives from a piperidine.
The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a monomethoxyflavone that is quercetin in which the hydroxy group at position 3' is replaced by a methoxy group. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor, an anticoagulant and a metabolite. It is a 7-hydroxyflavonol, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin. It is a conjugate acid of an isorhamnetin(1-).
The molecule <smiles>O=C1N(OC)[C@@](OC)(C(=O)NC1=C)CC=2C3=C(C=CC=C3)NC2</smiles> is Oidioperazine D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(NC1=CC=C(C=C1)OC(F)(F)F)(NC2CCN(CC2)C(=O)C)=O</smiles> is A phenylurea that is urea substituted by 1-acetylpiperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has the role of EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor. It is also related to or classified as phenylureas.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O</smiles> is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo in which the terminal Kdo residue has alpha anomeric configuration. A branched octasaccharide corresponding to the core oligosaccharide of N. meningitis L3,7,9 type.
The molecule <smiles>C[C@H](CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bhas#10-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC/C=C/C(C#CCC(C=C)O)O</smiles> is a glycol that is (8E)-undeca-1,8-dien-5-yne with the two hydroxy substituents located at positions 3 and 7. It is a glycol, an olefinic compound, a secondary alcohol and an acetylenic compound.
The molecule <smiles>C(C(=O)/C=C\\C(=O)O)C(=O)O</smiles> is a 4-oxohex-2-enedioic acid with a Z-configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a maleylacetate.
The molecule <smiles>O=C1O/C(=C(\C2=CC=C(O)C=C2)/C(=O)O)/C(=C1C=3C=4C=5C(OC(C5C=C(C4)C=6C(=O)O\C(\C6O)=C(/C7=CC=C(O)C=C7)\C(=O)O)=O)=C(C3)O)O</smiles> is Norbadion A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O[C@@H]1C=CC=C([C@@H]1C(O)=O)C(=O)CCC(O)=O</smiles> is the (1S,6R)-stereoisomer of 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid. It is a conjugate acid of (1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate(2-). It is also related to or classified as 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid .
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C</smiles> is N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12NC(O)[C@]3([H])NC(=O)[C@@]4([H])NC(=O)[C@](CC=5C=C(Cl)C(OC6=C(O)C(=CC3=C6)OC7=CC=C(C=C7Cl)[C@@]([H])(O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(=O)C)[C@]([H])(C(=O)N[C@@H](C(=O)O)C9=C(C%10=CC1=CC=C%10O)C(O)=CC(=C9)O)NC2=O)=CC5)([H])NC(=O)[C@H](N%11C(=O)C(SCCCCCC)=C(SCCCCCC)C%11=O)C=%12C=C(C(=CC%12)O)OC=%13C=C4C=C(C%13)O</smiles> is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent. It is also related to or classified as oligopeptide .
The molecule <smiles>CCCCCCCCCC1=CC=CO1</smiles> is A member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a nonyl group. It has the role of volatile oil component. It has the role of flavouring agent. It has the role of fungal metabolite. It is also related to or classified as furans.
The molecule <smiles>COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by a methoxy group at position 4'. It has the role of plant metabolite. It has the role of phytoestrogen. Its functional parent is daidzein. It is a conjugate acid of formononetin(1-). It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is (6S,7R,8S)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H](CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bhas#10. It is also related to or classified as organic molecular entity.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H](C(O3)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O</smiles> is a mannotetraose comprised of a trisaccharide unit of D-mannose residues linked sequentially alpha(1->2) and alpha(1->6), while to the residue proximal to that at the reducing end is linked alpha(1->6) the fourth D-mannose residue.
The molecule <smiles>C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@@H](CO)[C@H](CO)O)CC(=O)[O-].[Gd+3]</smiles> is a gadolinium coordination entity consisting of a central Gd(III) atom bound to a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.
The molecule <smiles>O=C/1N([C@@H](C(=O)N\C1=C/C2=CC=CC=C2)CC(C)C)C</smiles> is (6R,3Z)-3-benzylidene-6-isobutyl-1-methylpiperazine-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>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is N-[(3R,9S,10S)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(OCC(=O)O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+](=O)[O-]</smiles> is an aromatic ether that is 2-chloro-4-(trifluoromethyl)phenol in which the hydroxy group is replaced by a 3-[(carboxymethoxy)carbonyl]-4-nitrophenoxy group. It is a post-emergence herbicide used for the control of broad leaf weeds and grasses. It has the role of herbicide. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is also related to or classified as monocarboxylic acid, aromatic ether, C-nitro compound, benzoate ester, monochlorobenzenes, (trifluoromethyl)benzenes.
The molecule <smiles>OC(=O)CC\C=C\CC/C=C/CC/C=C/C\C=C\CC/C=C/CC</smiles> is 4,8,12,15,19-Docosapentaenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CC1=C(SC2=C1C(=O)NC(=N2)CSC3=NN=C(N3C4CCCCC4)CC5=CC=CS5)C</smiles> is 2-[[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1O)C(O)=O</smiles> is an L-threonine derivative in which L-threonine is linked via its nitrogen to C-6 of the non-reducing-end galactose residue of 3-O-acetyl-alpha-D-galacto-hexodialdo-1,5-pyranosyl-(1->3)-N-acetyl-acetamido-2-deoxy-beta-D-galactosamine; an important threonine-containing epitope of the Proteus penneri O-specific polysaccharide. It has the role of epitope. It is also related to or classified as amino disaccharide, L-threonine derivative.
The molecule <smiles>O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. It has the role of plant metabolite. It has the role of food component. Its functional parent is trans-caffeic acid. Its functional parent is (-)-quinic acid. It is a conjugate acid of chlorogenate. It is also related to or classified as tannin, cinnamate ester.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol, a cholestanoid and a Delta(5),Delta(7)-sterol. It has a role as a human metabolite and a mouse metabolite.
The molecule <smiles>C[Se+](CC[C@@H](C(=O)[O-])[NH3+])C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is an organic cation that is the zwitterionic tautomer of L-adenosylselenomethionine arising from shift of the proton from the carboxy group to the amino group; major species at pH 7.3. It is a tautomer of a L-adenosylselenomethionine.
The molecule <smiles>CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O</smiles> is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of egualen. It is also related to or classified as arenesulfonate oxoanion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@]12([C@]3([C@@]([C@@]4([C@](C(OC(C[C@@H]4OC(C)=O)=O)(C)C)(CC3=O)[H])C)(CC[C@@]1(C)[C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=6C=COC6)[H])C)[C@H](O2)C([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as beta-D-glucoside . It is also related to or classified as epoxy monocarboxylic acid, 5-oxo monocarboxylic acid anion.
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=CS3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.