mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])=CC(=C1)O</smiles> is A steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. Its functional parent is 16beta-hydroxyestradiol. It is a conjugate acid of 16-epiestriol 16-O-(beta-D-glucuronide)(1-). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F</smiles> is A polyfluoroalkyl substance with formula C9HF17O4. It is an environmental contaminant found in drinking water, food, and human blood samples at low levels. It enters the environment through wastewater treatment plants or by atmospheric deposition and causes health effects in laboratory animals and humans leading to changes in thyroid hormone levels, decreased fertility rates, increased cholesterol levels, liver damage, and developmental toxicity. It has the role of hepatotoxic agent. It has the role of cardiotoxic agent. It has the role of apoptosis inducer. It has the role of environmental contaminant. It is also related to or classified as polyfluoroalkyl substance, monocarboxylic acid, diether.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)C(=O)O</smiles> is a pyrrolopyrimidine that is 7-deazaguanine bearing a carboxylic acid substituent at the 7 position. It is a pyrrolopyrimidine and a monocarboxylic acid. It is a conjugate acid of a 7-carboxylato-7-deazaguanine.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC=C(O)C=C4)CO</smiles> is lmpk12120146. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COc1cc(cc(OC)c1O)C(=O)CO</smiles> is an aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity. It has the role of phytoalexin. It has the role of antifungal agent. It has the role of plant metabolite. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as phenols .   It is also related to or classified as primary alcohol . It is also related to or classified as dimethoxybenzene, aromatic ketone.
The molecule <smiles>O=C(O)C=1N2C(CC=3C=CC(=C(C3C2)O)O)=CC1</smiles> is Spathullin A.  It is also related to or classified as carboxylic acid . It is also related to or classified as pyrroles.
The molecule <smiles>S(=O)(F)(=O)O</smiles> is fluorosulfonic acid. It has the role of NMR solvent. It is also related to or classified as sulfur oxoacid.
The molecule <smiles>O1C(=C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C=3C=C(OC)C(O)=C(O)C3</smiles> is 5,7,3',4'-Tetrahydroxy-3,6,5'-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC(=CC=C1C(=O)O)N=C(N)N</smiles> is benzoic acid substituted at the para position by a guanidino group. It is a member of guanidines and a member of benzoic acids.
The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> is A vitamin D in which the side-chain at position 17 consists of a (5R)-5-ethyl-6-methylheptan-2-yl group. It is also related to or classified as vitamin D.
The molecule <smiles>CC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N</smiles> is a tryptophan derivative that is tryptophan substituted by a methyl group at position 5 of the indole ring. It is a non-proteinogenic alpha-amino acid and a tryptophan derivative.
The molecule <smiles>C[C@](O)(CO)[C@H](O)COP(O)(O)=O</smiles> is 2-C-methyl-D-erythritol 4-(dihydrogen phosphate). It has the role of Escherichia coli metabolite. It is a conjugate acid of 2-C-methyl-D-erythritol 4-phosphate(2-). It is also related to or classified as tetritol phosphate.
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O</smiles> is A steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 16beta-hydroxyestradiol. It is a conjugate acid of 16-epiestriol 3-O-(beta-D-glucuronide)(1-). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl</smiles> is A tripeptide composed of L-glutamic acid, glycine and L-arginine joined in sequence by peptide linkages and in which the carboxy terminus is substituted by a chloroacetyl group. It is a potent and irreversible inhibitor of urokinase-type plasminogen activator (uPA) and factor Xa. It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor. Its functional parent is glycine. Its functional parent is L-glutamic acid. Its functional parent is L-arginine. It is also related to or classified as organochlorine compound . It is also related to or classified as tripeptide .
The molecule <smiles>CCCC\C=C\C=C\C=C/CCCCC(=O)CCC(O)=O</smiles> is A trienoic fatty acid comprising alpha-eleostearic acid having a 4-oxo substituent. Its functional parent is (9Z,11E,13E)-octadeca-9,11,13-trienoic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as 4-oxo monocarboxylic acid, straight-chain fatty acid, oxo fatty acid, trienoic fatty acid.
The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C[NH3+]</smiles> is a polar amino acid zwitterion of L-ornithine. It is an ornithinium(1+) and a polar amino acid zwitterion. It is a conjugate base of a L-ornithinium(2+). It is a conjugate acid of a L-ornithine.
The molecule <smiles>CCCCC1=CC(C)=C(NC(C)=O)C=C1</smiles> is A member of the class of N-benzylacetamides that is benzene substituted by acetylnitrilo, methyl, and butyl groups at positions 1, 2 and 4, respectively. It is a SKP2 E3 ligase inhibitor and a selective apoptosis inducer of human prostate cancer cells. It has the role of autophagy inducer. It has the role of anticoronaviral agent. It has the role of antidepressant. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 6.3.2.19 (ubiquitin--protein ligase) inhibitor.  It is also related to or classified as alkylbenzene . It is also related to or classified as toluenes, N-benzylacetamides.
The molecule <smiles>S1S[C@@H]2[C@@H](O)[C@@H]3N4[C@@]1(C(=O)N5[C@H]6[C@H](O)[C@H]7S[C@]5(C4=O)C[C@@H]6[C@@H](O)C7)C[C@@H]3C(C2)=O</smiles> is Epicoccin F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C(OC)=C(O)C=CC3O</smiles> is 5,7,3',6'-Tetrahydroxy-6,8,2'-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C=12[C@@H](CC3=CC(=C(O)C=C3)O)[NH+](CCC1C=C(O)C(=C2)O)C</smiles> is conjugate acid of (R)-laudanosoline arising from protonation of the isoquinoline nitrogen; major microspecies at pH 7.3. Its functional parent is (R)-norlaudanosoline(1+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H](O)[C@@H](O)[C@H](O8)CSC)O)O)O)CO</smiles> is A branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue. It is also related to or classified as octasaccharide derivative.
The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O</smiles> is a steroid glucosiduronic that is 5alpha-androstane-3alpha,17beta-diol carrying a glucosiduronic acid residue at position 17. It is a steroid glucosiduronic acid and a 3alpha-hydroxy steroid. It derives from a 5alpha-androstane-3alpha,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronate.
The molecule <smiles>CSc1nc(NC(C)C)nc(NC(C)C)n1</smiles> is A diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methylsulfanediyl group at position 6. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as diamino-1,3,5-triazine, methylthio-1,3,5-triazine.
The molecule <smiles>COC1=CC(CCC2=CC(OC)=C(O)C(O)=C2)=CC=C1O</smiles> is A diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 4, 4', and 5 and a methoxy groups at positions 3 and 3'. It is isolated from Dendrobium ellipsophyllum and sensitizes lung cancer cells to anoikis. It has the role of antineoplastic agent. It has the role of antilipemic drug. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as diphenylethane, methoxybenzenes.
The molecule <smiles>C(CCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCC=O</smiles> is an omega-oxo fatty acid anion that is the conjugate base of 26-oxohexacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 26-oxohexacosanoic acid.
The molecule <smiles>CCCC[C@@H](O)[C@H](O)CO</smiles> is heptane-1,2,3-triol with R-configuration at both the C-2 and C-3 centres. It is also related to or classified as heptane-1,2,3-triol .
The molecule <smiles>OC=1C=C2C(C3=NC(C(C=4C=5C(NC4)=CC=CC5)=C3)=O)=CNC2=CC1</smiles> is A hydroxyindole that is 2H-pyrrol-2-one which is substituted at positions 3 and 5 by 1H-indol-3-yl and 5-hydroxy-1H-indol-3-yl groups, respectively. It is an intermediate in the biosynthesis of the purple chromobacterial pigment violacein from L-tryptophan. It has the role of bacterial metabolite. Its functional parent is L-tryptophan. It is also related to or classified as pyrroles, hydroxyindoles.
The molecule <smiles>C[C@@H]1CC[C@@H](C(C)C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (-)-menthyl beta-D-glucoside. Its functional parent is (-)-menthol. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O</smiles> is the conjugate acid of (R)-reticuline; major species at pH 7.3. It is a conjugate acid of (R)-reticuline. It is also related to or classified as reticuline(1+) . It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O=C(OC)/C=C/C=C/C=C\CCC</smiles> is formyl 2E,4E,6Z-decatrienoate.  It is also related to or classified as methyl ester . It is also related to or classified as polyunsaturated fatty ester.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a 1D-myo-inositol pentakisphosphate compound with a diphosphate groups attached at the 4-position. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol.
The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@@]1(O)[C@@H](O)[C@@]4(C(=O)N(CC=C(C)C)C5=C4C=CC(=C5)OC)[C@@H]3C=C(C)C)CCC2</smiles> is Spirotryprostatin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is bis-4-nitrophenyl phosphate. Its functional parent is 4-nitrophenol. It is also related to or classified as aryl phosphate.
The molecule <smiles>[O-]C(=O)C1=CN(C2CC2)C2=CC(N3CC[NH2+]CC3)=C(F)C=C2C1=O</smiles> is A zwitterion formed from ciprofloxacin by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@H](O)[C@@H](O)[C@H](O6)CSC)O)O)O)CO</smiles> is A hexasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, a mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as hexasaccharide derivative.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2</smiles> is an organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins. It has a role as a prosthetic group, a coenzyme, a nutraceutical, a B vitamin, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a biotinate.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3)C(O)=C(OC)C(O)=C2</smiles> is 5,7,3',5'-Tetrahydroxy-3,6,4'-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC1(CC([O-])=O)OC(=O)C=C1</smiles> is the conjugate base of 4-carboxymethyl-4-methylbut-2-en-1,4-olide; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O)[O-]</smiles> is a monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid. It is a conjugate base of a ferulic acid.
The molecule <smiles>C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.O.O.[Cl-].[Cl-]</smiles> is a hydrate that is the dihydrate form of succinylcholine chloride. It has a role as a muscle relaxant. It contains a succinylcholine chloride (anhydrous).
The molecule <smiles>O=C1O[C@](C(=O)OC)(CC2=CC(OC)=C(O)C(=C2)CC=C(C)C)C(=C1O)C3=CC=C(O)C=C3</smiles> is Terrephenol A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C([H])(=O)/C=C/C=C/C=C/CC</smiles> is A nona-2,4,6-trienal in which all three double bonds adopt trans-configurations. It has the role of pheromone. It has the role of flavouring agent. It has the role of animal metabolite. It is also related to or classified as nona-2,4,6-trienal .
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C=C1</smiles> is the organic triphosphate that is the 5'-triphosphate of (-)-carbovir. Its functional parent is (-)-carbovir. It is a conjugate acid of carbovir triphosphate(4-). It is also related to or classified as organic triphosphate.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C</smiles> is (3S,9S,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)N=C3C4=CC=CC=C4C(=O)C=C3O2</smiles> is an organic heterotetracyclic compound that is 5H-benzo[a]phenoxazin-5-one substituted at position 9 by a diethylamino group. It has a role as a fluorochrome and a histological dye. It is an organic heterotetracyclic compound, a cyclic ketone, an aromatic amine and a tertiary amino compound.
The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of 5-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>N12[C@](NC3=C(C1)C=NC(=N3)C)(SC(=C2C)CCOP(OP(O)(=O)O)(=O)O)[C@H](C)O</smiles> is A pyrimidinothiazolopyrimidine that is dihydrothiochrome diphosphate in which the hydrogen at position 9a has been replaced by a 2-hydroxyethyl group.  It is also related to or classified as secondary alcohol . It is also related to or classified as pyrimidinothiazolopyrimidine, organic diphosphate.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C=C(OC)C(O)=C(O)C3</smiles> is 5,7,3',4'-Tetrahydroxy-6,8,5'-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCc1cc(ccn1)C(N)=S</smiles> is A thiocarboxamide that is pyridine-4-carbothioamide substituted by an ethyl group at position 2. A prodrug that undergoes metabolic activation by conversion to the corresponding S-oxide. It has the role of antitubercular agent. It has the role of antilipemic drug. It has the role of leprostatic drug. It has the role of fatty acid synthesis inhibitor. It has the role of prodrug. It is also related to or classified as pyridines, thiocarboxamide.
The molecule <smiles>[C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)CO</smiles> is A branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl trisaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. It is also related to or classified as octasaccharide.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-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]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([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)N)O</smiles> is a dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-).
The molecule <smiles>C[C@](CO)(C(=O)O)N</smiles> is the L-enantiomer of 2-methylserine. It is a non-proteinogenic L-alpha-amino acid and a 2-methylserine. It is an enantiomer of a 2-methyl-D-serine. It is a tautomer of a 2-methyl-L-serine zwitterion.
The molecule <smiles>O1C(C=2C(O)=CC(O)=C(OC)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,2',4'-Tetrahydroxy-3,6,5'-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(OC[C@@H]1OC(C)(C)OC1)CCCCCCCCC</smiles> is Decanoic acid (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>NC1=NC2=C(N=CN2[C@@H]2C[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C=C2)C(=O)N1</smiles> is an organophosphate oxoanion that is the tetraanion of carbovir triphosphate, arising from deprotonation of the four triphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CN1N=C(C(\C=C2/SC(=S)NC2=O)=C1SCC1=CC=C(Cl)C=C1)C(F)(F)F</smiles> is A member of the class of pyrazoles that is 1-methyl-1H-pyrazole substituted by trifluoromethyl, (4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl, and (4-chlorobenzyl)sulfanediyl groups at positions 3, 4 and 5, respectively. It is an ADAMTS-5 inhibitor (IC50 = 1.1 muM) which prevents the degradation of aggrecan, a major component of cartilage that is lost in osteoporosis. It has the role of bone density conservation agent. It is also related to or classified as organic sulfide .  It is also related to or classified as organofluorine compound . It is also related to or classified as pyrazoles, thiazolidinone, monochlorobenzenes.
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(C[C@H]([C@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])=CC(=C1)O</smiles> is A steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. Its functional parent is 17-epiestriol. It is a conjugate acid of 17-epiestriol 16-O-(beta-D-glucuronide)(1-). It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>CC1=C(C=C(C=C1)N=C=O)C</smiles> is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 3 and 4. It has a role as a hapten.
The molecule <smiles>COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1</smiles> is alfuzosin. It has the role of antineoplastic agent. It has the role of antihypertensive agent. It has the role of alpha-adrenergic antagonist. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as quinazolines, tetrahydrofuranol.
The molecule <smiles>O=C1C=C(OC)[C@H](O)[C@@]([C@H]1OC2=C(O)C(=C(O)C(=C2)OC)C)(O)C</smiles> is Xylariacyclone A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>Clc1ccccc1Cl</smiles> is A dichlorobenzene carrying chloro substituents at positions 1 and 2. It has the role of metabolite. It has the role of hepatotoxic agent. It is also related to or classified as dichlorobenzene .
The molecule <smiles>C[C@@H]1CC[C@H](CC1=O)C(C)=C</smiles> is A dihydrocarvone in (R,R) configuration. It is also related to or classified as dihydrocarvone .
The molecule <smiles>O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO</smiles> is A pentasaccharide composed of a mannopyranose and four arabinofuranose residues in an alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as pentasaccharide.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=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 a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA.
The molecule <smiles>C1C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O</smiles> is a dihydroxyflavanone that is naringenin in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucuronosyl residue. It is a dihydroxyflavanone, a beta-D-glucosiduronic acid, a polyphenol and a member of 4'-hydroxyflavanones. It derives from a naringenin.