mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCOC(=O)CCN1C(=O)C(=C2C(=O)N(C(=S)S2)CCC(=O)OCCCC)SC1=S</smiles> is 3-[5-[3-(3-butoxy-3-oxopropyl)-4-oxo-2-sulfanylidene-5-thiazolidinylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanoic acid butyl ester. It is also related to or classified as thiazolidines, thiocarbonyl compound.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is the lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups. It is a conjugate base of a lipid IIA and a lipid IIA(2-).
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=CC(=C3)F)CO</smiles> is LSM-12538. 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(O1)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O[C@H]5[C@@H]([C@H]([C@@H](O5)[C@@H](CO)O)O)O)O)O)O)O)O)O</smiles> is a pentasaccharide composed of four (1->5)-linked beta-D-galactofuranose units, which are joined (1->6)-linkage to a D-mannopyranose at the reducing end. It has a role as a carbohydrate allergen.
The molecule <smiles>O\N=C(/C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1</smiles> is nocardicin E. It is a conjugate acid of nocardicin E(1-). It is also related to or classified as monocarboxylic acid, nocardicin.
The molecule <smiles>[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC</smiles> is C5-oxacyanine. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt, 1,3-benzoxazoles.
The molecule <smiles>O(C)C1=CC2=C(NC=C2C[C@@H]([NH3+])C(=O)[O-])C=C1</smiles> is A zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of 5-methoxy-D-tryptophan; major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion .
The molecule <smiles>CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)OC)[O-])C</smiles> is a phenolate anion that is the conjugate base of 4-O-methylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-O-methylxanthohumol.
The molecule <smiles>C(CCCCCCC[C@H](CC(=O)O)O)CCCCCCCO</smiles> is a dihydroxy monocarboxylic acid that is 8-hydroxyoctadecanoic acid (18-hydroxystearic acid1) in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose consisting of alpha-D-mannose having an alpha-D-mannosyl residue attached at the 2-position. It is also related to or classified as alpha-D-Manp-(1->2)-D-Manp .
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a bile acid glycine conjugate that is glycolithocholic acid carrying an additional oxo substituent at postion 7. It is a bile acid glycine conjugate, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a glycolithocholic acid. It is a conjugate acid of a 7-oxoglycolithocholate.
The molecule <smiles>C1=CC=C(C=C1)N2C(=NC(=N2)NC(=O)C=CC3=CC=C(C=C3)F)N</smiles> is N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C1=CC(=CC(=C1)C(=O)O)C(=O)O</smiles> is a benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids. It is a conjugate acid of an isophthalate(1-).
The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)OC(=O)CC3C(=O)NC4=CC=CC=C4S3</smiles> is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid [1-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-1-oxopropan-2-yl] ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>CC(C)(C)OC(=O)COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OCC(=O)OC(C)(C)C</smiles> is 2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-2-phenyl-1-benzopyran-7-yl]oxy]acetic acid tert-butyl ester. It is also related to or classified as tert-butyl ester . It is also related to or classified as flavones .
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\CO)C)OC(=O)/C=C/C5=CC=CC=C5</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is an epoxide, a lathyrane diterpenoid and a cinnamate ester.
The molecule <smiles>C1COCCN1CCO</smiles> is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a morpholin-4-yl group. It is a primary alcohol, a tertiary amino compound and a member of morpholines.
The molecule <smiles>CCOC(=O)C1=CC(=NC2=C1C(=NN2C3=CC=CC=C3)C)C4=CC=CO4</smiles> is 6-(2-furanyl)-3-methyl-1-phenyl-4-pyrazolo[3,4-b]pyridinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O</smiles> is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](C1=NC=CC2=C1NC3=CC=CC=C23)O</smiles> is a member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the S enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines and a secondary alcohol. It derives from a beta-carboline.
The molecule <smiles>C1=CC(=CN=C1)C(=O)NCCOCCOCCNC(=O)C2=CN=CC=C2</smiles> is N-[2-[2-[2-[[oxo(3-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2</smiles> is a benzoselenazole that is 1,2-benzoselenazol-3-one carrying an additional phenyl substituent at position 2. Acts as a mimic of glutathione peroxidase. It has a role as a neuroprotective agent, an apoptosis inducer, an anti-inflammatory drug, an antioxidant, a hepatoprotective agent, a genotoxin, a radical scavenger, an enzyme mimic, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an EC 3.5.4.1 (cytosine deaminase) inhibitor and an EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C(C3=C(NNC3=O)C)C4=C(NNC4=O)C)OC</smiles> is 4-methylbenzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] ester. It is also related to or classified as benzenesulfonate ester .
The molecule <smiles>CCCCCCCCCCCCCCCCC(C(=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)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F</smiles> is an N-arylpiperazine that consists of piperazine carrying two 4-substituted phenyl groups at positions 1 and 4. A triazole antifungal drug. It has a role as a trypanocidal drug. It is a member of triazoles, a N-arylpiperazine, an organofluorine compound, a member of oxolanes, an aromatic ether, a conazole antifungal drug and a triazole antifungal drug.
The molecule <smiles>C1CC(OC1)N2C=C(C(=O)N(C2=O)CC3=C(C=CC=C3Cl)F)F</smiles> is 3-[(2-chloro-6-fluorophenyl)methyl]-5-fluoro-1-(2-oxolanyl)pyrimidine-2,4-dione. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>CC1=CC(=CC(=C1C(=O)O)[O-])O</smiles> is a dihydroxybenzoate that is the conjugate base of o-orsellinic acid. It is a conjugate base of an o-orsellinic acid.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is the trisaccharide beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc with alpha configuration at the anomeric centre of the N-acetylglucosamine residue at the reducing end. It is also related to or classified as beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc .
The molecule <smiles>CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.Cl</smiles> is the hydrochloride salt of cycloguanil. It is an organic molecular entity and a hydrochloride. It contains a cycloguanil.
The molecule <smiles>CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5</smiles> is N-[(2S,4aS,12aS)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCC1=CC(=CC(=C1C2=C(N3CCOCCN3C2=O)OC(=O)C(C)(C)C)CC)C</smiles> is a pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-diethyl-4-methylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops. It has a role as a xenobiotic, an environmental contaminant, an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a proherbicide. It is a pivalate ester and a pyrazolooxadiazepine. It derives from a pinoxaden acid.
The molecule <smiles>COC1=CC=C(C=C1)C2C=CCN([C@@H](C(=O)N2CC3=CC=C(C=C3)F)CC4=CC=CC=C4)C(=O)C5CC5</smiles> is LSM-26077. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F</smiles> is a pyridinecarboxamide that is pyridine-3-carboxamide substituted by a 2,4-difluorophenyl group at the carbamoyl nitrogen and a 3-(trifluoromethyl)phenoxy group at position 2. It has a role as an environmental contaminant, a xenobiotic, a herbicide and a carotenoid biosynthesis inhibitor. It is an aromatic ether, a member of (trifluoromethyl)benzenes and a pyridinecarboxamide.
The molecule <smiles>CC1=C(C(=O)N=N1)NNC2=CC=CC=C2Cl</smiles> is 4-[(2-chlorophenyl)hydrazo]-5-methyl-3-pyrazolone. 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@@H](C(=O)[O-])NC(=O)CCC(=O)[O-])C[NH3+]</smiles> is a dicarboxylic acid monoanion that is the conjugate base of N(2)-succinyl-L-ornithine. It is a dicarboxylic acid monoanion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N(2)-succinyl-L-ornithine.
The molecule <smiles>CC(=C1C(=O)OC(=N1)C2=CC=CO2)NCC3=CC(=CC=C3)Cl</smiles> is 4-[1-[(3-chlorophenyl)methylamino]ethylidene]-2-(2-furanyl)-5-oxazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCC/C=C\\C(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of dodec-2-enoic acid with the hydroxy group of ethanol. It is a long-chain fatty acid ethyl ester and an enoate ester.
The molecule <smiles>COc1cc(CC2NCCc3cc(OC)c(O)cc23)ccc1O</smiles> is an isoquinoline alkaloid consisting of a tetrahydroisoquinoline core with 4-hydroxy-3-methoxybenzyl, methoxy and hydroxy substituents at positions 1, 6 and 7 respectively; major species at pH 7.3. It is also related to or classified as isoquinoline alkaloid, isoquinolinol, isoquinolines.
The molecule <smiles>CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-decanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-decanoyl-4'-phosphopantetheine.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO</smiles> is (2R,3R,4R)-1-(benzenesulfonyl)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])NC2=CC=CC(=C2)C(F)(F)F</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of flufenamic acid. It has a role as an antipyretic, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It derives from a diphenylamine, an anthranilic acid and a (trifluoromethyl)benzene. It is a conjugate base of a flufenamic acid.
The molecule <smiles>COC1=C(C=CC(=C1)C(C#N)N2C(CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)O</smiles> is 2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(=O)O[C@H]1CCN2C1CC[C@@H](C2)N</smiles> is an indolizidine alkaloid that is octahydroindolizine substituted by an amino group at position 6 and an acetyloxy group at position 1. It has a role as a metabolite and a mycotoxin. It is an indolizidine alkaloid and an acetate ester.
The molecule <smiles>CCOC(=O)C1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)OCCO4</smiles> is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-4-piperidinecarboxylic acid ethyl ester. It is also related to or classified as amino acid amide.
The molecule <smiles>CCCCCC(C(C=CC(CCCCCCCC(=O)O)O)O)O</smiles> is a TriHOME that is octadec-10-enoic acid in which the three hydroxy substituents are located at positions 9, 12 and 13. It has a role as a plant metabolite. It is a TriHOME and a long-chain fatty acid.
The molecule <smiles>CN1/C(=C/C=C/C2=CC=[N+](C3=CC=CC=C23)CCCC(=[N+](C)C)CCCC(=[N+](C)C)CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/C=C/6\\SC7=CC=CC=C7N6C)/SC8=CC=CC=C18</smiles> is the tetracation of ToTo-3 dye. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion, a quinolinium ion and an iminium ion.
The molecule <smiles>CCN(CC)CCN1C2=C(COC(C2)(C)C)C(=S)N=C1C3=CC=C(C=C3)C</smiles> is 1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>C1=CC(=CC=C1NC2=C(C=NC=C2)S(=O)(=O)N)Cl</smiles> is 4-(4-chloroanilino)-3-pyridinesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as pyridines.
The molecule <smiles>C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O</smiles> is a Good's buffer substance, pKa = 6.8 at 20 ℃. It is a conjugate acid of a 2,2'-piperazine-1,4-diylbisethanesulfonate.
The molecule <smiles>[H][C@@]1(CC=C(C)C=C1)[C@@H](C)CCC=C(C)C</smiles> is 2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiber officinale. It is also related to or classified as sesquiterpene . It is also related to or classified as cyclohexadiene .
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O</smiles> is an O-acyl carbohydrate that is beta-D-glucose bearing a trans-4-coumaroyl substituent at position 4. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a trans-4-coumaric acid and a beta-D-glucose.
The molecule <smiles>C1=CC(=CC=C1C2=CSC3=C2C(=S)NC=N3)Cl</smiles> is 5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidine-4-thione. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC1=CC=C(C=C1)C2=NC3=C(C4=C(S3)CCCC4)C(=O)N2N</smiles> is 3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[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(CO)(CO)[NH3+])O</smiles> is a triol. It has a role as a buffer. It is a conjugate acid of a member of tris.
The molecule <smiles>CCN(CC)CCCNC1=C(C(=CC(=N1)C)COC)C#N</smiles> is 2-[3-(diethylamino)propylamino]-4-(methoxymethyl)-6-methyl-3-pyridinecarbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>CC(=O)CSC1=NC=C(C=C1)C(=O)O</smiles> is 6-(2-oxopropylthio)-3-pyridinecarboxylic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate.
The molecule <smiles>[I-].[H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CC)c2ccccc2C1(C)C</smiles> is A C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has the role of fluorochrome. It is also related to or classified as Cy5 dye . It is also related to or classified as organic iodide salt.
The molecule <smiles>CC1=C(C(C2C(=N1)CC(CC2=O)(C)C)C3=CC=CO3)C(=O)OCC4=CC=CC=C4</smiles> is LSM-26114. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(=O)NCCCCC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxohexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-acetamido-2-oxohexanoic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O</smiles> is an amino disaccharide that is beta-L-fucose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a beta-L-fucose and a N-acetyl-beta-D-glucosamine.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose consisting of two D-mannopyranose residues joined via an alpha-(1->6)-linkage. It is also related to or classified as glycosylmannose.
The molecule <smiles>C1=C(CCCN(C2=C1C=C(C=C2)C=3C=CC(=CC3)OCCOCCCC)CC(C)C)C(=O)NC=4C=CC(=CC4)[S@](CC=5N(C=NC5)CCC)=O</smiles> is A member of the class of benzazocines that is (5Z)-1,2,3,4-tetrahydro-1-benzazocine which is substituted by a 2-methylpropyl, N-{4-[(S)-(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}carboxamide and 4-(2-butoxyethoxy)phenyl groups at positions 1, 5 and 8, respectively. It is a potent chemokine 2 and 5 receptor antagonist currently in development for the treatment of liver fibrosis in adults with nonalcoholic steatohepatitis (NASH). It has the role of chemokine receptor 2 antagonist. It has the role of antifibrotic agent. It has the role of antirheumatic drug. It has the role of chemokine receptor 5 antagonist. It has the role of anti-HIV agent. It has the role of anti-inflammatory agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as sulfoxide . It is also related to or classified as imidazoles, aromatic ether, benzazocine, diether.
The molecule <smiles>[H][C@]1(C[C@@]2([H])NCCc3ccccc23)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC</smiles> is emetan. It is also related to or classified as isoquinoline alkaloid, isoquinolines, isoquinoline alkaloid fundamental parent.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C/1\\[C@H](O1)C/C=C\\CCCC(=O)O</smiles> is an EpETE that is (5Z,9Z,11Z,14Z)-icosatetraenoic acid in which the epoxide function is located across positions 8 and 9. It is a conjugate acid of a (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoate.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OS(=O)(=O)O</smiles> is a monosaccharide sulfate consisting of D-glucose having the sulfate group at the 6-position. It derives from a D-glucose. It is a conjugate acid of a D-glucose 6-sulfate(1-).
The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@H]1C)C)OC)C</smiles> is (5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is a trivalent inorganic anion obtained by removal of all three protons from diphosphoric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a diphosphate ion and a trivalent inorganic anion. It is a conjugate base of a diphosphate(2-). It is a conjugate acid of a diphosphate(4-).
The molecule <smiles>CC1=CC(=NO1)NC(=O)C=CC2=CC=CC=C2</smiles> is N-(5-methyl-3-isoxazolyl)-3-phenyl-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (10R)-10-hydroxyundecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (10R)-10-hydroxyundecanoic acid and an ascr#18.
The molecule <smiles>CCC/C=C/C(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of (2E)-hexenoic acid. It has a role as a metabolite. It is a conjugate base of a (2E)-hexenoic acid.