mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=NNC(=O)C1=CC=NC=C1)C2=CC=CS2</smiles> is N-(1-thiophen-2-ylethylideneamino)-4-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O)O</smiles> is a disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a glycosylglucose. It derives from a D-glucopyranose.
The molecule <smiles>C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O</smiles> is A pyrimidine 5'-deoxyribonucleoside that is 5-fluorouridine in which the hydroxy group at the 5' position is replaced by a hydrogen. It is an  oral prodrug of the antineoplastic agent 5-fluorouracil. Designed to circumvent the rapid degradation of 5-fluorouracil by dihydropyrimidine dehydrogenase in the gut wall, it is converted into 5-fluorouracil in the presence of pyrimidine nucleoside phosphorylase. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of prodrug. It is also related to or classified as organofluorine compound . It is also related to or classified as pyrimidine 5'-deoxyribonucleoside.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C4CCC4)C(=O)CN(C)C)CO</smiles> is LSM-40166. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=C(C=C(C(=C1I)O)I)CC(C(=O)NC(CC2=CC(=C(C(=C2)I)O)I)C(=O)NC(CC3=CC(=C(C(=C3)I)O)I)C(=O)O)N</smiles> is a tripeptide consisting of three tyrosine residues each of which is substituted at the 3- and 5-positions by iodine. It is a tripeptide and an organoiodine compound.
The molecule <smiles>CN1C2=CC=CC=C2N3C1=NC(=C3C(=O)/C=C/C4=C(C(=CC=C4)OC)OC)C5=CC=CC=C5</smiles> is an organic heterotricyclic compound that is 9H-imidazo[1,2-a]benzimidazole which is substituted at positions 2, 3, and 9 by phenyl, 2,3-dimethoxycinnamoyl, and methyl groups, respectively. It is a potent activator of osteoblast differentiation. It has a role as an osteogenesis regulator. It is a benzenoid aromatic compound, an organic heterotricyclic compound and an aromatic ether.
The molecule <smiles>OC(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(OC)C=C1</smiles> is Methyl-10-gingerol.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, beta-hydroxy ketone.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having dihydrothymine as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dTMP.
The molecule <smiles>COC1=C(OC)C2=C(C=C1)C(=O)C1=C(C=CC(\C=C(\C)CC(N)=O)=C1O)C2=O</smiles> is A monohydroxyanthraquinone that is anthraquinone in which the hydrogen atoms at positions 1, 2, 5 and 6 are replaced hydroxy, 3-methylbut-3-enamidyl, methoxy and methoxy groups, respectively. It is a natural product isolated from Streptomyces sp. SN-593, and shows moderate cytotoxicity against HL-60 and NRK cells. It has the role of antineoplastic agent. It has the role of bacterial metabolite. Its functional parent is kinanthraquinone B. It is also related to or classified as primary carboxamide .    It is also related to or classified as phenols . It is also related to or classified as aromatic ether, monohydroxyanthraquinone, olefinic compound.
The molecule <smiles>C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O</smiles> is a dicarboxylic acid comprising 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene having carboxy groups placed at the 3- and 5-positions. It is a dicarboxylic acid and a bridged compound. It is a conjugate acid of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate.
The molecule <smiles>C[N+](C)(C)CCCC(=O)OC.[Cl-]</smiles> is the chloride salt of carpronium. It is a hair growth stimulant used for the treatment of alopecia. It has a role as a muscarinic agonist and a vasodilator agent. It is a chloride salt, a quaternary ammonium salt and a methyl ester. It contains a carpronium.
The molecule <smiles>[H][C@@]12CCCN1C(=O)C1=C(N[C@@]2([H])C2=CNC3=CC=CC=C23)C(O)=CC=C1</smiles> is A pyrrolobenzodiazepine that is (11aS)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine substituted by an oxo group at position 5, by a hydroxy group at position 9, and by a 1H-indol-3-yl group at position 11S. It is a natural product discovered in Klebsiella oxytoca which is the causative toxin in antibiotic associated hemorrhagic colitis. It exhibits a microtubule-stabilizing activity that leads to mitotic arrest in the host cells. It has the role of toxin. It has the role of microtubule-stabilising agent. It has the role of bacterial metabolite.   It is also related to or classified as phenols . It is also related to or classified as pyrrolobenzodiazepine, indoles, indole alkaloid.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C</smiles> is an ergostanoid that is ergosta-1,4,24(28)-triene substituted by an oxo group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite. It is an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z,12Z-octadecadienoyl (linoleoyl). It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol (16:0/18:2). It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol(1-).
The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O</smiles> is a tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid. It has a role as a fundamental metabolite. It is a citrate anion and a tricarboxylic acid trianion. It is a conjugate base of a citrate(2-). It is a conjugate acid of a citrate(4-).
The molecule <smiles>O=C(O)C1=C(NC(=O)/C=C/C2=CC=C(C=C2)CCCCC)C=CC=C1</smiles> is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 4-pentylcinnamoyl group. It is a transient receptor potential (TRP) channel blocker and phospholipase A2 (PLA2) inhibitor. It has the role of TRP channel blocker. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides, amidobenzoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8S)-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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(C(=O)[O-])[NH3+])C(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of aspartic acid. It has a role as a fundamental metabolite. It is a conjugate base of an aspartic acid. It is a conjugate acid of an aspartate(2-).
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(O)C3OC)C4=CC(OC)=C(O)C=C4)CO</smiles> is Limocitrol 3-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]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O</smiles> is a berberine alkaloid isolated from Corydalis saxicola. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound and a berberine alkaloid.
The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCCCC([O-])=O</smiles> is A long-chain unsaturated fatty acid anion that is the conjugate base of hexadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexadecenoate .  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as unsaturated fatty acid anion.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC=C(O)C=C5)C)C6OC(C(O)C(O)C6O)COC(=O)/C=C/C7=CC=C(O)C=C7</smiles> is Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)O</smiles> is an oxooctadecadienoic acid that consists of (10E,12Z)-octadecadienoic acid with the oxo substituent located at position 9. It has a role as a metabolite. It is an oxooctadecadienoic acid and an enone. It derives from a 9-HODE. It is a conjugate acid of a 9-oxo-ODE(1-).
The molecule <smiles>CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C</smiles> is an enniatin obtained from formal cyclocondensation of three N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine units. It has a role as an antimicrobial agent.
The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\C(=O)[H])\C)\C)=C(C)C(CC1)=O</smiles> is A retinoid that is all-trans-retinal carrying an oxo substituent at position 4 on the cyclohexenyl ring. It has the role of mouse metabolite. Its functional parent is all-trans-retinal. It is also related to or classified as retinoid . It is also related to or classified as enal . It is also related to or classified as enone .
The molecule <smiles>[O-][As](=O)([O-])[O-]</smiles> is an arsenate ion resulting from the removal of three protons from arsenic acid. It is a conjugate base of an arsenate(2-).
The molecule <smiles>[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C.C(C)([NH3+])C</smiles> is an organoammonium salt resulting from the formal reaction of the carboxy group of (S)-imazapyr with isopropylamine. It is also related to or classified as organoammonium salt.
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-13384. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@H]([C@H](C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)[C@@H](C4=CC5=C(C=C4)OCO5)O</smiles> is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.
The molecule <smiles>[C@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C.C(C)([NH3+])C</smiles> is an  organoammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapyr with isopropylamine. It is also related to or classified as organoammonium salt.
The molecule <smiles>CCCCCCCCC/C=C(/C(=O)O)\\O</smiles> is a hydroxy monounsaturated fatty acid that is dodec-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. A minor tautomer of 2-oxododecanoic acid. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a 2-hydroxydodec-2-enoate. It is a tautomer of a 2-oxododecanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\C(=O)[H])\C)\C)=C(C)C(CC1)O</smiles> is A retinoid that is all-trans-retinal carrying a hydroxy substituent at position 4 on the cyclohexenyl ring. It has the role of marine metabolite. Its functional parent is all-trans-retinal. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as retinoid . It is also related to or classified as enal .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3</smiles> is 2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-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>CCCCCC(=O)C1=C(C(=C(C=C1O)O)Cl)[O-]</smiles> is a phenolate anion resulting from the removal of a proton from the phenolic hydroxy group of (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. It is the major species at pH 7.3. It is a conjugate base of a (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one.
The molecule <smiles>C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)[S@](=N)(=O)C)C4=C5C=CNC5=NC=C4</smiles> is ceralasertib is an orally available morpholino-pyrimidine-based inhibitor of ataxia telangiectasia and rad3 related (ATR) kinase, with potential antineoplastic activity. Upon oral administration, Ceralasertib selectively inhibits ATR activity by blocking the downstream phosphorylation of the serine/threonine protein kinase CHK1. This prevents ATR-mediated signaling, and results in the inhibition of DNA damage checkpoint activation, disruption of DNA damage repair, and the induction of tumor cell apoptosis. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@](C)(O)[C@H](C1)C2(C)C</smiles> is cedrol. It is also related to or classified as tertiary alcohol . It is also related to or classified as cedrane sesquiterpenoid.
The molecule <smiles>[183W]</smiles> is the stable isotope of niobium with relative atomic mass 182.950225, 14.3 atom percent natural abundance and nuclear spin 1/2.
The molecule <smiles>C1CCC2C(C1)N(C(=O)C(=O)N2O)O</smiles> is 1,4-dihydroxy-4a,5,6,7,8,8a-hexahydroquinoxaline-2,3-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=C(\\C)/C(=O)OC[C@@]12[C@H](CCC[C@@]1(CO)O)[C@@]([C@@H](C[C@@H]2O)C)(C)CCC3=CC(=O)OC3</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, a triol, an enoate ester and a carbobicyclic compound.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)[O-])(C)C</smiles> is a monocarboxylic acid anion that is the conjugate base of 1-deoxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxypentalenic acid.
The molecule <smiles>COC1=CC(=O)OC(C1)\C=C\C1=CC=CC=C1</smiles> is https://www.chemicalbook.com/ProductChemicalPropertiesCB9738874_EN.htm. It has the role of glycine receptor antagonist. It is also related to or classified as racemate.
The molecule <smiles>C1=CC(=[NH2+])C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N</smiles> is an iminium ion obtained by protonation of the imino group of pararosaniline free base. It is a conjugate acid of a pararosaniline free base.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20. It is a metabolite of progestrone. It has a role as a human metabolite and a progestogen. It is a 20-oxo steroid, a C21-steroid hormone and a 3-oxo-5alpha-steroid. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.
The molecule <smiles>C([C@H]([C@@H](C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl</smiles> is A 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol in which both stereocentres have R configuration. It is also related to or classified as 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is 1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](OC(=O)C)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C</smiles> is Kaempferol 3-(2''-acetylrhamnoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC(=C(C=C1CCO)O)O</smiles> is a member of the class of catechols that is benzene-1,2-diol substituted by a 2-hydroxyethyl group at position 4. Isolated from Olea europaea, it exhibits antioxidant and antineoplastic activities. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a member of catechols and a primary alcohol. It derives from a 2-(4-hydroxyphenyl)ethanol.
The molecule <smiles>[Au-]</smiles> is auride(1-). It is also related to or classified as monoatomic monoanion . It is also related to or classified as elemental gold.
The molecule <smiles>CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3=CC=NC=C3)O</smiles> is 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and tetradecanoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)O)O)N</smiles> is a purine nucleoside having adenine as the nucleobase and a carboxy group at C-5'. It derives from an adenine. It is a conjugate acid of an adenin-9-yl riburonosate(1-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3CC(O)C(OC3C=C(O)C2)C4=CC(O)=C(O)C=C4)CO</smiles> is Catechin 5-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]([C@H](C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl</smiles> is A 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol in which both stereocentres have S configuration. It is also related to or classified as 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol .
The molecule <smiles>C1(C(/C=C/C2=CC=CC=C2)=O)=C(C=C(O)C=C1)O</smiles> is A member of the class of chalcones that is trans-chalcone hydroxylated at C-2' and -4'. It is also related to or classified as (E)-2'-hydroxy-chalcones .
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\C1[C@@H](O1)CCC(=O)O)O</smiles> is an epoxy fatty acid that is (6E,8E,10Z,13Z,15E,19Z)-docosa-6,8,10,13,15,19-hexaenoic acid which is carrying an epoxy group at position 4S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid that can be converted to a D-resolvin. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.
The molecule <smiles>CCOC(=O)[C@](C)(CC1=CC(=C(C=C1)O)O)N</smiles> is the ethyl ester of alpha-methyl-L-dopa. It has a role as an alpha-adrenergic agonist and an antihypertensive agent. It is a member of amphetamines and an ethyl ester. It derives from an alpha-methyl-L-dopa.
The molecule <smiles>O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(OC)=C(O)C=C5)=O)C6=CC(O)=C(O)C=C6)C(O)C(O)C(O)C1CO</smiles> is 6-(3,4-dihydroxyphenyl)-13-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1,7,9-trien-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)CO</smiles> is a monosaccharide derivative that consists of 4-(hydroxymethyl)-2,6-dimethoxyphenol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an aromatic ether, a member of benzyl alcohols, a primary alcohol and a monosaccharide derivative.
The molecule <smiles>C(C(C(C(C)(C)C)O)N1N=CN=C1)C2=CC=C(C=C2)Cl</smiles> is A member of the class of triazoles that is 2,2-dimethylpentane that is substituted at positions 2, 3, and 5 by hydroxy, 1,2,4-triazol-1-yl, and p-chlorophenyl groups, respectively. It is also related to or classified as secondary alcohol . It is also related to or classified as triazoles, monochlorobenzenes.
The molecule <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6S,7S,8R)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]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>Cl[Cu--](Cl)(Cl)Cl</smiles> is tetrachlorocuprate(2-). It is also related to or classified as copper coordination entity, perchlorometallate anion.
The molecule <smiles>CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCCCCNC(=O)OC(C)(C)C</smiles> is (2S)-4-methyl-2-[[[5-[[5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentylamino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]pentanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester . It is also related to or classified as leucine derivative.
The molecule <smiles>C(C(=O)NCC(=O)[O-])[NH3+]</smiles> is the zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group. It has a role as a human metabolite. It is a tautomer of a glycylglycine.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid anion that is the conjugate base of allocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an allocholic acid.