mingxuzhang/ChEBI-Augmented huggingface dataset:
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=NC=CS3)C</smiles> is N-[(4S,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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C1=CC=C(C=C1)CO</smiles> is a member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an isopropyl group. It has a role as a fragrance, an insect repellent, a volatile oil component, a plant metabolite and a xenobiotic metabolite. It is a p-menthane monoterpenoid and a member of benzyl alcohols. It derives from a p-cymene.
The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O</smiles> is a dipeptide that is the prodrug for ramiprilat, the active metabolite obtained by hydrolysis of the ethyl ester group. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a dicarboxylic acid monoester, an azabicycloalkane, a cyclopentapyrrole, a dipeptide and an ethyl ester.
The molecule <smiles>CCN1C(=O)CCC1=O</smiles> is N-ethylsuccinimide. It is also related to or classified as dicarboximide . It is also related to or classified as pyrrolidinone.
The molecule <smiles>CSCC(=O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(methylthio)ribulose 5-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 1-(methylthio)ribulose 5-phosphate.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is conjugate base of chenodeoxycholic acid; major species at pH 7.3. It has a role as a human metabolite. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of a chenodeoxycholic acid.
The molecule <smiles>C1(C(C(=NC(N1)=O)N)N)C2N3C(NC3=C2)=O</smiles> is A member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as azabicycloalkane, pyrimidone, aminopyrimidine.
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2-deoxy-beta-L-fucose; major species at pH 7.3. It is a conjugate base of a dTDP-2-deoxy-beta-L-fucose.
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]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O</smiles> is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G. (PDB entry: 3VW3).
The molecule <smiles>FC(F)=C[C@H]1CN([C@@H](CC)C(=O)N)C(=O)C1</smiles> is Seletracetam. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>ClC1=CC=CN=C1N([C@@H]1CCCNC1)C(=O)C1=CC=C(C=C1)N1N=NC2=CC=CN=C12</smiles> is A triazolopyridine that is 3H-[1,2,3]triazolo[4,5-b]pyridine substituted by a 4-{(3-chloropyridin-2-yl)[(3R)-piperidin-3-yl]carbamoyl}phenyl group at position 3. It is a potent inhibitor of PCSK9. It has the role of EC 3.4.21.61 (kexin) inhibitor. It has the role of antilipemic drug. It is also related to or classified as tertiary carboxamide .   It is also related to or classified as monochloropyridine . It is also related to or classified as benzamides, piperidines, triazolopyridine.
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)CO)O[C@H]5[C@H]([C@H](OC([C@@H]5O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprising two fucose, one glucosamine, and two galactose units (one at the reducing end), linked as shown. It has a role as an antigen. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O1C(=C[C@@]2(CCC[C@@]2([C@]13OC(C)(C)C=C3)C)C)C/C(=C/CC4=C(O)C(=CC(=C4)OC)C)/C</smiles> is (7S,11S,12S)-cystoketal. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1=C(C=C(C=C1)C2=CC=C(O2)C=NNC(=O)CN3CCOCC3)[N+](=O)[O-]</smiles> is N-[[5-(4-methyl-3-nitrophenyl)-2-furanyl]methylideneamino]-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])CCO</smiles> is an icosanoid anion that is the conjugate base of 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a hydroxy fatty acid anion and a polyunsaturated fatty acid anion. It derives from a 14,15-EET(1-). It is a conjugate base of a 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid.
The molecule <smiles>C1COCCCSC1</smiles> is an oxathiocane in which the oxygen and sulfur atoms are at positions 1 and 5 respectively. It is an oxathiiocane, an aliphatic sulfide and a cyclic ether.
The molecule <smiles>OC(CCl)CCl</smiles> is A secondary alcohol that is isopropanol in which one hydrogen of each methyl group is substituted by a chlorine. A liquid at room temperature (melting point -4degreeC, boiling point 174degreeC at 760 mm Hg), it is used as a solvent for hard resins and nitrocellulose. It has the role of protic solvent. It has the role of cross-linking reagent. It is also related to or classified as secondary alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C(C(C)(C)OC)(O)O)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(=O)C(C)(C)OC</smiles> is a carotenoid ether that is spirilloxanthin carrying an oxo group at position 2 as well as two hydroxy group, both at position 2'. It is a carotenoid ether, a carotenone, a carotenol and a ketone hydrate. It derives from a spirilloxanthin.
The molecule <smiles>CC(C(=C)C(=O)[O-])C(=O)[O-]</smiles> is the dicarboxylate anion of 2-methylene-3-methylsuccinic acid; major species at pH 7.3. It is a conjugate base of a 2-methylene-3-methylsuccinic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-acetyl-alpha-D-galactosamine 1-phosphate; major species at pH 7.3. It is also related to or classified as monosaccharide 1-phosphate(2-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(C)CC[C@]5([C@]4([C@H](C[C@@H]5C(C)C)O)[H])C)C)C</smiles> is 19beta-hydroxyisomotiol. It has the role of fungal metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)[O-])O)O)O</smiles> is anion of delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is a conjugate base of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside. It is a conjugate acid of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside(2-).
The molecule <smiles>CC(=O)OC1=CC2=C(C=C1)OCC3=CC=CC=C3C2=O</smiles> is acetic acid (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) ester. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N.[Mg+2]</smiles> is a magnesium salt composed of Mg(2+) and ADP(2-) ions in a 1:1 ratio. Magnesium-ADP is a potassium channel activator. It has a role as a potassium channel opener. It contains an ADP(2-). It is a conjugate acid of a MgADP(1-).
The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O</smiles> is dianion of GDP-4-dehydro-6-deoxy-alpha-D-mannose arising from 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 GDP-4-dehydro-6-deoxy-alpha-D-mannose.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxohexacosanoic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is 3-oxohexacosanoic acid. Its functional parent is hexacosanoyl-CoA. It is a conjugate acid of 3-oxohexacosanoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as very long-chain fatty acyl-CoA.
The molecule <smiles>O[C@@]1(C[C@H](O)C2=C(C1)C(O)=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)C(=O)CO</smiles> is Adriamycinone. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl</smiles> is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the major constituents of Basic fuchsin, together with pararosanilin, magenta II and new fuchsin. It has a role as a fluorochrome, a histological dye and a carcinogenic agent. It contains a rosanilin(1+).
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl and 2-acetamido-2-deoxy-beta-D-glucopyransoyl derivatives, respectively. Its functional parent is beta-D-GlcpNAc-(1->6)-beta-D-GalpNAc. Its functional parent is beta-D-Galp-(1->3)-beta-D-GalpNAc. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as icosanoyl (arachidoyl) and hexadecanoyl (palmitoyl) respectively. It has a role as a mouse metabolite and a rat metabolite. It is a phosphatidylethanolamine 36:0 and a 1,2-diacyl-sn-glycero-3-phosphoethanolamine. It derives from an icosanoic acid and a hexadecanoic acid.
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group. It has a role as an antiprotozoal drug and a plant metabolite. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It is a conjugate acid of a pseudobaptigenin(1-).
The molecule <smiles>[C@@]123[C@](CC[C@@H]([C@]14O[C@@]5([C@](C4)([C@H]([C@@]6([C@@H]([C@]5(OC6=O)C)O)[H])C)C)OOC2)C)([H])C(OC(CC3)=O)(C)C</smiles> is fumigatonoid B. It is also related to or classified as organic heteropolycyclic compound, meroterpenoid.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-42458. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(CC(C)C)C(=O)C1(CO1)CO)NC(=O)[C@H](C)C(=O)N)O</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2R)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and a bacterial metabolite. It is a secondary alcohol, a primary alcohol, an epoxide, a ketone and a dicarboxylic acid diamide.
The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C5OCC(C4)=CCC(=CC[C@]1(OC(C)(C)[C@@H](C2)Cl)C(=O)C3=C5)C</smiles> is Napyradiomycin D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)C[C@@H](C(=O)[O-])[NH3+])/CO</smiles> is zwitterionic form of L-lupinic acid having an anionic carboxy group and a protonated nitrogen. It is a conjugate acid of a L-lupinate. It is a tautomer of a L-lupinic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of alpha-D-mannopyranose, 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Manp-(1->3)-alpha-D-GlcpNAc and an alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc.
The molecule <smiles>CN1CCCC(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> is LSM-39675. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[NH2+]C(CC1)C2=CN=C(C=C2)O</smiles> is conjugate acid of 6-hydroxynornicotine; major microspecies at pH 7.3. Its functional parent is nornicotinium. It is also related to or classified as pyridine alkaloid, pyrrolidine alkaloid.
The molecule <smiles>O[C@]1([C@H](CCCC1)CN(C)C)C2=CC(O)=CC=C2</smiles> is O-Desmethyltramadol.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>CC1=CC(=CC(=C1N)S(=O)(=O)O)C(=C2C=CC(=NC3=CC=C(C=C3)S(=O)(=O)O)C=C2)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)O</smiles> is an amino sulfonic acid that is 4-[(4-methylenecyclohexa-2,5-dien-1-ylidene)amino]benzenesulfonic acid in which the hydrogens of the methylene group are replaced by 4-amino-3-methyl-5-sulfophenyl and 4-[(4-sulfophenyl)amino]phenyl groups. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is an organosulfonic acid, a ketimine and an amino sulfonic acid. It is a conjugate acid of a NSC 56820(2-).
The molecule <smiles>FC(F)(F)C1=NC=CC=C1C(=O)N[C@@H]1CC[C@@H]1C1=C(Cl)C=C(Cl)C=C1</smiles> is A N-[2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide that has 1R,2R-configuration. It is also related to or classified as N-[2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide .
The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4O)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)([H])[C@@H]6O)[H])[H])O)[H])CC)(COC)CC[C@@H]3OC)[H]</smiles> is A diterpene alkaloid with formula C24H39NO6, originally isolated from Aconitum forrestii. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol .   It is also related to or classified as polyether . It is also related to or classified as diterpene alkaloid, triol, bridged compound, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched pentasaccharide consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage. It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino pentasaccharide.
The molecule <smiles>CCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC=C</smiles> is an alkapentaene that is tricos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has a role as an algal metabolite.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O</smiles> is a pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8. It has a role as an antioxidant and a plant metabolite. It derives from a luteolin.
The molecule <smiles>OC(=O)C(CC1=CC=CC=C1[N+]([O-])=O)=NNC1=NC(=CS1)C1=CC=C(Cl)C(Cl)=C1</smiles> is 4EGI-1. It is also related to or classified as dichlorobenzene .    It is also related to or classified as hydrazone . It is also related to or classified as monocarboxylic acid, C-nitro compound, 1,3-thiazoles.
The molecule <smiles>C12=CC(=CC=C1C(=CC=N2)NC3=CC(=C(C=C3)O)C[NH+](CC)CC)Cl</smiles> is an organic cation obtained by protonation of the tertiary amino group of amodiaquine; major species at pH 7.3. It is a conjugate acid of amodiaquine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N</smiles> is a member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has a role as an anticonvulsant, an antimanic drug, an antidepressant, a non-narcotic analgesic, a calcium channel blocker, an excitatory amino acid antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant and a xenobiotic. It is a member of 1,2,4-triazines, a primary arylamine and a dichlorobenzene.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1[C@H](CC)C)CC(=O)N</smiles> is Cordycedipeptide A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O(CC1=CC=CC=C1)C(=O)C=2C(O)=CC=CC2</smiles> is Benzyl salicylate. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C1CC2CCCN2C1</smiles> is a bicyclic organonitrogen heterocyclic compound comprised of two ortho-fused pyrrolidine rings which share a common nitrogen atom. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound.
The molecule <smiles>CCCC(=O)OC([C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C)OC(=O)C)O)C(C(CC)C(C)C)OC(=O)CCC</smiles> is a steroid sulfate oxoanion which is a dianion obtained by the deprotonation of both the sulfate groups of clathsterol disulfonic acid. It is a conjugate base of a clathsterol disulfonic acid.
The molecule <smiles>[NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of S-sulfo-L-cysteine; major species ar pH 7.3. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C1=CC=C(C=C1)C(CC(=O)[O-])O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 3-hydroxy-3-phenylpropionic acid. It is a monocarboxylic acid anion and a member of benzyl alcohols. It is a conjugate base of a 3-hydroxy-3-phenylpropionic acid.
The molecule <smiles>OC(=O)CN(CC(O)=O)c1ccc(F)cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> is Fluo-5F. It has the role of fluorochrome. It is also related to or classified as xanthene dye.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O</smiles> is the alpha-anomer of N-acetyl-D-galactosamine 1-phosphate. It has the role of Escherichia coli metabolite. It is a conjugate acid of N-acetyl-alpha-D-galactosamine 1-phosphate(2-). It is also related to or classified as N-acetyl-D-galactosamine 1-phosphate .
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C</smiles> is an organophosphate oxoanion that is the conjugate base of archaeal dolichyl alpha-D-glucosyl phosphate arising from deprotonation of the phosphate OH group; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It derives from an archaeal dolichol.
The molecule <smiles>C1=C(C=C(C(=C1O)[O-])O)C(=O)O</smiles> is a trihydroxybenzoate that is the conjugate base of gallic acid. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a gallic acid.
The molecule <smiles>Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is A salicylanilide derivative with chloride substituents at C-3 and C-5 of the salicylate moiety and at C-3 and C-4 of the anilide moiety. It has the role of drug allergen. Its functional parent is salicylanilide. It is also related to or classified as dichlorobenzene . It is also related to or classified as salicylanilides.
The molecule <smiles>Nc1ccccc1N</smiles> is A phenylenediamine in which the two amino groups are ortho to each other. It is also related to or classified as hydrogen donor . It is also related to or classified as phenylenediamine .
The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C)OC(=O)C6=COC=C6</smiles> is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at position 1, benzoyloxy group at position 9 and furoyloxy groups at positions 2 and 6 (the 1beta,9alpha,2beta,6alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a bridged compound, a benzoate ester, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic 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)CCC)C</smiles> is N-[(4R,7R,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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.