mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)OC5=C(C(=O)NC(=O)N5)F.[Na+].[Li+]</smiles> is insilico novel compound for Colorectal Cancer. It is also related to or classified as piperazines.
The molecule <smiles>C1C[C@@H](C(=O)C[C@H]1C(=O)O)O</smiles> is a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a cyclohexanecarboxylic acid. It is a conjugate acid of a (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OCCCCCC(=O)O)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)O)O</smiles> is a glycoside that consists of alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosamine in which the hydrogen at the reducing end is substituted by a carboxypentyl group. It is a glycoside, a monocarboxylic acid and a trisaccharide derivative.
The molecule <smiles>CC1=CC=C(C=C1)C2=NNC3(S2)C4=CC=CC=C4NC3=O</smiles> is 5'-(4-methylphenyl)-2-spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)O</smiles> is a limonoid that is salannin in which the acetyloxy group at position 6 is replaced by a hydroxy group. It has been isolated from Azadirachta indica. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid and a salannin.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C(O)=O</smiles> is 3-hexaprenyl-4-hydroxybenzoic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of 4-hydroxy-3-all-trans-hexaprenylbenzoate. It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O</smiles> is S(8)-glutaryldihydrolipoamide. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as S-substituted dihydrolipoamide.
The molecule <smiles>OC=1C(=CC=2C(C1)=CC=CC2)C(=O)N/N=C/C=3C(O)=CC(O)=C(O)C3</smiles> is dynamin inhibitor. It has the role of EC 3.6.5.5 (dynamin GTPase) inhibitor. It is also related to or classified as aromatic alcohol .
The molecule <smiles>Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O</smiles> is the dicarboxylate anion of protoporphyrin, obtained by deprotonation of both carboxy groups. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=C(C=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C(CCN)CCNCCCN</smiles> is a polyazaalkane that is the 1,4,11-triaza derivative of undecane. It has a role as an Escherichia coli metabolite. It is a polyazaalkane and a triamine. It is a conjugate base of an aminopropylcadaverine(3+).
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[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@@](O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 3-hydroxybutane-1,2,3-tricarboxylate . It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>N(CCCCCCCCCCCC)C1=NC(NCCN(C)C)=NC(=C1)C</smiles> is dual action dynamin inhibitor. It has the role of EC 3.6.5.5 (dynamin GTPase) inhibitor. It is also related to or classified as aromatic amine.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3=CC=CS3</smiles> is LSM-36617. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12</smiles> is A  dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 5. It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>OI(=O)(O)(O)(O)[O-]</smiles> is a monovalent inorganic anion obtained by deprotonation of one of the six OH groups in orthoperiodic acid acid. It is an orthoperiodate ion and a monovalent inorganic anion. It is a conjugate base of an orthoperiodic acid. It is a conjugate acid of an orthoperiodate(2-).
The molecule <smiles>CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C</smiles> is a benzochromenone that is 3,4-dihydro-2H-benzo[h]chromene-5,6-dione substituted by geminal methyl groups at position 2. Isolated from Tabebuia avellanedae, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a benzochromenone and a member of orthoquinones.
The molecule <smiles>CC(C)CC(=O)SCCC(S)CCCCC(N)=O</smiles> is S(8)-(3-methylbutanoyl)dihydrolipoamide. It has the role of human metabolite. It is also related to or classified as S-(methylbutanoyl)dihydrolipoamide.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(C=3OC=4C(C(=O)C3OC5OCC(O)C(O)C5O)=C(O)C=C(OC)C4)C=CC2O)C</smiles> is Peumoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CNCC(O)C1=CC(O)=C(O)C=C1</smiles> is A catecholamine in which the aminoethyl side-chain is hydroxy-substituted at C-1 and methylated on nitrogen. It is also related to or classified as catecholamine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a synthetic chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl, methoxy and methyl functions attached at position 3.
The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C</smiles> is a diterpene alkaloid isolated from Delphinium shawurense. It is a dicarboximide, a pyrrolidinone, a diterpene alkaloid and a benzoate ester. It derives from a hydride of an aconitane.
The molecule <smiles>C1COCCOc2ccccc2OCCOCCO1</smiles> is A crown ether that is 15-crown-5 ortho-fused to a benzene ring. It is also related to or classified as crown ether.
The molecule <smiles>CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A carbohydrate-containing antibiotic that is the  semisynthetic derivative of lincomycin, a natural antibiotic. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is lincomycin.   It is also related to or classified as organochlorine compound . It is also related to or classified as carbohydrate-containing antibiotic, S-glycosyl compound, pyrrolidinecarboxamide, semisynthetic derivative.
The molecule <smiles>C[C@@H]([C@H](C1=CC=CC=C1)O)NC</smiles> is a member of the class of the class of phenylethanolamines that is (1S)-2-(methylamino)-1-phenylethan-1-ol in which the pro-S hydrogen at position 2 is replaced by a methyl group. It has a role as a sympathomimetic agent, an anti-asthmatic drug, a bronchodilator agent, a vasoconstrictor agent, a central nervous system drug, a nasal decongestant, a xenobiotic and a plant metabolite. It is a secondary alcohol, a secondary amino compound and a member of phenylethanolamines. It is a conjugate base of a pseudoephedrine(1+).
The molecule <smiles>CC1=C(C(=C(C2=C1OC=C(C2=O)C3=CC=CC=C3O)O)OC)O</smiles> is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a methyl group at position 8 and hydroxy groups at positions 5, 7 and 2'. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of 2'-hydroxyisoflavones, a member of 7-hydroxyisoflavones and a methoxyisoflavone. It derives from an isoflavone.
The molecule <smiles>Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1</smiles> is xanthopurpurin. It has the role of metabolite. It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>[H]OOS(=O)(=O)O[H]</smiles> is peroxysulfuric acid. It is a conjugate acid of peroxysulfate(1-). It is also related to or classified as sulfur oxoacid.
The molecule <smiles>CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O</smiles> is a thiol and a phosphopantetheine. It has a role as a cofactor. It is a conjugate acid of a pantetheine 4'-phosphate(2-).
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P(1)- and P(4)-positions. It has the role of P2Y2 receptor agonist. It has the role of mouse metabolite. It is also related to or classified as uridine 5'-phosphate, pyrimidine ribonucleoside 5'-tetraphosphate.
The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-methionine. It has a role as a mouse metabolite and a rat metabolite.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=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 the S-phytanoyl derivative of coenzyme A. It derives from a coenzyme A and a phytanic acid. It is a conjugate acid of a phytanoyl-CoA(4-).
The molecule <smiles>ClC(Cl)([H])[H]</smiles> is dichloromethane-d2. It has the role of NMR solvent. It is also related to or classified as chloromethanes, deuterated compound, volatile organic compound.
The molecule <smiles>CC(C)C1=C2C=C(C)C(=C1O2)O</smiles> is carvacrol ether. It has the role of genotoxin. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[C@@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NCC(CS)N</smiles> is (2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-mercaptopropyl)amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester. It is also related to or classified as secondary carboxamide . It is also related to or classified as thiol . It is also related to or classified as isopropyl ester . It is also related to or classified as sulfone .
The molecule <smiles>C(CC(=O)[O-])CN=C(N)N</smiles> is a monocarboxylic acid anion that is the conjugate base of 4-guanidinobutanoic acid. It has a role as a fungal metabolite. It is a conjugate base of a 4-guanidinobutanoic acid.
The molecule <smiles>C1ON(CC=2C=CC=CC2Cl)C(C1(C)C)=O</smiles> is an isoxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-chlorobenzyl group at position 2 and two methyl groups at position 4. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as isoxazolidinone, monochlorobenzenes.
The molecule <smiles>CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl</smiles> is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by imidazol-1-ylmethyl, 2,4-dichlorophenyl, and [para-(4-acetylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is an ether, a member of imidazoles, a N-arylpiperazine, a dioxolane, a dichlorobenzene and a N-acylpiperazine.
The molecule <smiles>C1=CC=C(C(=C1)C=O)[N+](=O)[O-]</smiles> is benzaldehyde substituted at the ortho-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)o1</smiles> is the S-(5-hydroxy-2-furoyl) derivative of coenzyme A. Its functional parent is 2-furoyl-CoA. It is a conjugate acid of 5-hydroxy-2-furoyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)C)=CC3O)COC(=O)C</smiles> is Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCC(C)C(=O)SCCC(S)CCCCC(N)=O</smiles> is S(8)-(2-methylbutanoyl)dihydrolipoamide. It has the role of human metabolite. It is also related to or classified as S-(methylbutanoyl)dihydrolipoamide.
The molecule <smiles>C=1([O-])[C@@H]2OC=3C=4[C@@]25CC[NH+]([C@@H](C5=CC1)CC4C=CC3OC)C</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2.Cl</smiles> is a hydrochloride that is the monohydrochloride salt of methapyrilene. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative and a carcinogenic agent. It derives from a methapyrilene.
The molecule <smiles>C/C/1=C\\[C@H]([C@H]2[C@H](CC(=C)[C@@H](CC1)O)OC(=O)C2=C)O</smiles> is a germacrane sesquiterpenoid found Tanacetum vulgare that is tatridin A in which the double bond at position 9-10 has migrated to position 10-14 and in which the hydroxy group at position 1 has epimerised from alpha- to beta-. It has a role as a metabolite. It is a gamma-lactone, a germacrane sesquiterpenoid, a diol and an organic heterobicyclic compound.
The molecule <smiles>CCC(=O)N(C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)CC(C)C</smiles> is N-[[(2S,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)propanamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=CC=CC=C1NC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (1S,5R)-7-[4-(3-cyanophenyl)phenyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-(phenylmethyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[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](CO)OC(O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide, denoted Le(a)Le(x), consisting of a tetrasaccharide backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucosamine residues linked glycosidically in a (1->3), (1->3), (1->4) sequence, the N-acetyl-beta-D-glucosaminyl and reducing-end N-acetyl-D-glucosamine residues of which also carry alpha-L-fucosyl residues via (1->4) and (1->3) glycosidic linkages respectively. The mouse anti-Le(a) monoclonal antibody SPM 522 has been reported to bind to Le(a)Le(x)  better than to Le(a) alone. It has the role of tumour antigen. Its functional parent is beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminide. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc. It is also related to or classified as amino hexasaccharide.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-38914. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CS(=O)(=O)OC1=C(C(=CC=C1)Cl)[C@@H]2CC(=NO2)C3=CSC(=N3)C4CCN(CC4)C(=O)CN5C(=CC(=N5)C(F)F)C(F)F</smiles> is a 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (S)-configuration. It has a role as a fungicide. It is an enantiomer of a (R)-fluoxapiprolin.
The molecule <smiles>C1(=O)NC(=O)NC(=O)N1</smiles> is the enol tautomer of isocyanuric acid. It has a role as a xenobiotic. It is a member of 1,3,5-triazines and a heteroaryl hydroxy compound. It is a tautomer of an isocyanuric acid.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3CCCCC3</smiles> is LSM-36623. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>[C]</smiles> is A p-block element atom with a symbol Og and atomic number 118. It is also related to or classified as noble gas atom, p-block element atom.
The molecule <smiles>OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A fructopyranose having D-configuration. It has the role of sweetening agent. It is also related to or classified as D-fructose . It is also related to or classified as fructopyranose . It is also related to or classified as cyclic hemiketal.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and a linoleic acid. It is a conjugate acid of a CDP-1-stearoyl-2-linoleoyl-sn-glycerol(2-).
The molecule <smiles>C([C@@H]([C@H](C(=O)[C@@H](C(=O)[O-])O)O)O)O</smiles> is the conjugate base of 3-dehydro-L-gulonic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydro-L-gulonic acid.
The molecule <smiles>CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1</smiles> is clomiphene. It has the role of estrogen receptor modulator. It has the role of estrogen antagonist. It is also related to or classified as tertiary amine .
The molecule <smiles>COC1=CC(=CC(=C1)CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)OC</smiles> is 4-[4-[(1S,5R)-3-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>[Ts]</smiles> is A halogen atom with a symbol Ts and atomic number 117. It is also related to or classified as halogen .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10S)-16-[(3,5-dimethyl-4-isoxazolyl)sulfonylamino]-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]-1-methyl-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>Oc1ccc2c(O)c3ccccc3cc2c1O</smiles> is an anthracenetriol having the three hydroxy substituents at the 1-, 2- and 10-positions. It has the role of allergen. It is also related to or classified as anthracenetriol .
The molecule <smiles>C1=CC=C(C(=C1)C(=O)C2=C(C(=C(N2)Cl)Cl)N3C(=C(C(=C3Cl)Cl)Br)C(=O)C4=CC=CC=C4O)O</smiles> is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by a bromo group at position 3, four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, a bacterial metabolite and a marine metabolite. It is an organochlorine compound, a member of phenols, a member of pyrroles, an organobromine compound and an aromatic ketone.
The molecule <smiles>COC1=C(C=C(C=C1)CCCC2=CC(=C(C=C2OC)O)O)OC</smiles> is a member of the class of catechols that is benzene-1,2-diol substituted by a methoxy group at position 5 and a 3-(3,4-dimethoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii. It has a role as a plant metabolite. It is a member of catechols and a dimethoxybenzene.
The molecule <smiles>[Lv]</smiles> is A chalcogen atom with a symbol Lv and atomic number 116. It is also related to or classified as chalcogen .
The molecule <smiles>O=C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])[2H]</smiles> is N,N-dimethylformamide-d7. It has the role of NMR solvent. It is also related to or classified as volatile organic compound, formamides, deuterated compound.
The molecule <smiles>C1COCCN1P(=O)(N2CCOCC2)OCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.
The molecule <smiles>COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC</smiles> is a benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum. It has a role as a vasodilator agent and an antispasmodic drug. It is a benzylisoquinoline alkaloid, a member of isoquinolines and a dimethoxybenzene.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is a dipeptide consisting of L-asparagine substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](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](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[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 hexasaccharide consisting of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues all linked sequentially (1->4), to the mannosyl residue of which are linked two alpha-D-mannosyl residues via (1->3) and (1->6) glycosidic linkages while the N-acetyl-beta-D-glucosamine at the reducing end carries also via a (1->6) linkage an alpha-L-fucosyl residue. It is also related to or classified as alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.