mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexacosanol.
The molecule <smiles>C1=CC(=C(C(=C1)O)O)C2=C(C=CC=C2Cl)Cl</smiles> is a hydroxybiphenyl that is catechol in which the hydrogen at position 3 has been replaced by a 2,6-dichlorophenyl group. It is a member of hydroxybiphenyls, a member of catechols and a dichlorobenzene. It derives from a biphenyl-2,3-diol.
The molecule <smiles>[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> is the dichloride salt of (1S,2R,1'S,2'R)-doxacurium.   It is also related to or classified as diester . It is also related to or classified as chloride salt, quaternary ammonium salt.
The molecule <smiles>Cl[Al-](Cl)(Cl)Cl</smiles> is tetrachloroaluminate(1-). It is also related to or classified as aluminium coordination entity, perchlorometallate anion.
The molecule <smiles>[Cl-].[Cl-].COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> is the dichloride salt of (1R,2S,1'R,2'S)-doxacurium.   It is also related to or classified as diester . It is also related to or classified as chloride salt, quaternary ammonium salt.
The molecule <smiles>CC(C)C[NH3+]</smiles> is a primary aliphatic ammonium ion that is the conjugate acid of 2-methylpropanamine. It is a conjugate acid of a 2-methylpropanamine.
The molecule <smiles>C1C(C(=C(CC1)C)/C=C/C(/C)=C/C=C/C(/C)=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)=O)(C)C</smiles> is A retinoid glucuronide anion that is the conjugate base of 1-O-all-trans-retinoyl-beta-D-glucuronide arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as retinoid glucosiduronic acid anion.
The molecule <smiles>C1C2(CN1CC3=NC=CS3)[C@@H]([C@H](N2C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-2-(hydroxymethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC(=O)C1=CC=CN=C1</smiles> is methyl nicotinate. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(5S,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6</smiles> is the amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has a role as a vasopressin receptor antagonist.
The molecule <smiles>OC1=C(CC2=CC=C(C=C2)N=[N+]=[N-])C(=O)OC2=C1C=CC=C2</smiles> is A hydroxycoumarin that is 4-hydroxycoumarin which is substituted at position 3 by a 4-azidobenzyl group. It is a photoaffinity probe used in the identification of warfarin-binding proteins present in mammalian tissue. It has the role of anticoagulant. It has the role of EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor. It is also related to or classified as azide . It is also related to or classified as hydroxycoumarin.
The molecule <smiles>CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)O[C@]5(C(=O)C=CC(=O)C5=C4O)C)O)O)C(=C6C(=O)C=C[C@@H]([C@@]6(O2)C)O)O</smiles> is a biaryl that is 5',10a'-dihydro-9H,9'H-2,2'-bixanthene-5,9,9'(10aH)-trione substituted by hydroxy groups at positions 1, 1', 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has a role as an antibacterial agent and a fungal metabolite. It is a biaryl, a polyphenol, a polyketide and a member of xanthones.
The molecule <smiles>C(\C=C\C=C(C)C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(O)=O)\C)\C)\C)/C)/C</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a carboxy group. It has the role of bacterial metabolite. Its functional parent is 4,4'-diapolycopene. It is a conjugate acid of 4,4'-diapolycopen-4-oate. It is also related to or classified as apo carotenoid triterpenoid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1=CC(=C(C=C1CC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3O)O)O)CO)O)O)O)O</smiles> is a beta-D-glucoside with 2-(2,4,5-trihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.
The molecule <smiles>CC1=C(C(O)=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F</smiles> is A quinolinemonocarboxylic acid that is quinoline substituted by 2'-fluoro[1,1'-biphenyl]-4-yl, methyl, carboxy and fluoro groups at positions 2, 3, 4, and 6, respectively. It is an inhibitor of dihydroorotate dehydrogenase, an enzyme that is required for de novo pyrimidine biosynthesis. The compound exhibits antineoplastic and antiviral properties. It has the role of anticoronaviral agent. It has the role of antiviral agent. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of pyrimidine synthesis inhibitor. It has the role of EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor. It is a conjugate acid of brequinar(1-).    It is also related to or classified as monofluorobenzenes . It is also related to or classified as biphenyls, monocarboxylic acid, quinolinemonocarboxylic acid.
The molecule <smiles>OCC(CO)(CO)CO</smiles> is A tetrol that is neopentane in which one of the methyl hydrogens of all four methyl groups are replaced by hydroxy groups. It is a chemical intermediate used in the production of explosives, plastics, paints, appliances, and cosmetics. It has the role of laxative. It has the role of flame retardant. It is also related to or classified as primary alcohol . It is also related to or classified as tetrol.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C</smiles> is N-[(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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-13748. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CON1C=C(C2=CC=CC=C21)CN</smiles> is an aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 1 has been replaced by a methoxy group. It has a role as a plant metabolite.
The molecule <smiles>C\C=C\C=C\C([O-])=O</smiles> is A sorbate obtained by deprotonation of the carboxy group of (E,E)-sorbic acid. It is also related to or classified as sorbate .
The molecule <smiles>CCSCC1=CC=CO1</smiles> is A member of the class of furans that is furan substituted by an (ethylsulfanyl)methyl group at position 2. It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as organic sulfide . It is also related to or classified as furans.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)[O-])OO</smiles> is a HPETE anion obtained by deprotonation of the carboxy group of (8S)-HPETE. It is a HPETE anion and an 8-HPETE(1-). It is a conjugate base of an 8(S)-HPETE. It is an enantiomer of an 8(R)-HPETE(1-).
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)C=3C=CC=CC3)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-([1,1'-biphenyl]-4-yl)hexanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>[H][C@]1(CCN(C)[C@H]1CO)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=CC=C1Cl</smiles> is A synthetic dihydroxyflavone that is 5,7-dihydroxyflavone which is substituted by a (2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl group at position 8 and by a chlorine at the 2' position. A cyclin-dependent kinase inhibitor that exhibits anti-cancer properties. It has the role of antineoplastic agent. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as dihydroxyflavone, N-alkylpyrrolidine, monochlorobenzenes.
The molecule <smiles>Cl[Al](Cl)Cl</smiles> is aluminium trichloride. It has the role of Lewis acid. It is also related to or classified as aluminium coordination entity.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=CC=C(C=C3)F)C)OC)C</smiles> is N-[(5R,6S,9S)-8-[(4-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)[C@H](/C(=C\\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O</smiles> is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has R configuration at the chiral centre. It is the enantiomer of the fungicide and plant growth retardant uniconazole-P; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising equimolar amounts of (R)-uniconazole and uniconazole-P. It is an enantiomer of a uniconazole P.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)([O-])[O-]</smiles> is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of thymidine 3'-monophosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a thymidine 3'-monophosphate.
The molecule <smiles>OC[C@H]1OC(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyl glycoside consisting of a D-glucopyranose residue and a D-galactopyranose residue joined by a (1<->1) glycosidic bond. It is also related to or classified as glycosyl glycoside.
The molecule <smiles>C/1(\C[C@H]2O[C@@H](C1)C[C@]3(C([C@H](C[C@@H](C[C@H](CC(O[C@@H]([C@@H](C)O)C[C@@]4(C\C(\[C@@H]([C@](C(C=C2)(C)C)(O4)O)OC(/C=C/C=C/CCC)=O)=C/C(OC)=O)[H])=O)O)O3)O)(C)C)O)=C\C(OC)=O</smiles> is A member of the class of bryostatins that is bryostatin 1 in which the acetoxy group has been replaced by a hydroxy group. It has the role of antineoplastic agent. It has the role of protein kinase C agonist. It has the role of marine metabolite. It is also related to or classified as methyl ester .  It is also related to or classified as secondary alcohol .  It is also related to or classified as enoate ester . It is also related to or classified as bryostatins, organic heterotetracyclic compound, cyclic hemiketal.
The molecule <smiles>CC(C)=C1CCC(C)[C@@]2([H])CC[C@]3([C@H](O)CC[C@H]([C@]3([H])[C@]21[H])C)C</smiles> is A diterpene that is produced by a diterpene synthase from Catenulispora acidiphila. It has the role of bacterial metabolite. It is also related to or classified as diterpene . It is also related to or classified as organic tricyclic compound.
The molecule <smiles>CCOC(=O)N1CCC(CC1)C2=CC(=O)N3C(=N2)C(=C(N3)C)C4=CC=C(C=C4)F</smiles> is 4-[3-(4-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-1-piperidinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>COC(=O)C[C@@H]1C[C@H](NC1=O)COC2=CC=C(C=C2)C3=CC=C(C=C3)/C(=N/C(=O)OC)/N</smiles> is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the 3-pro-S-hydrogen is substituted by a 2-methoxy-2-oxoethyl group, while the 5-pro-S-hydrogen is substituted by a ({4'-[N-(methoxycarbonyl)carbamimidoyl]biphenyl-4-yl}oxy)methyl group. It is an orally active prodrug of fradafiban, a figrinogen receptor antagonist. It has a role as a prodrug and a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a member of pyrrolidin-2-ones and a methyl ester. It derives from a fradafiban.
The molecule <smiles>C1=C(C(=C(C(=C1)C(=O)C2=C(N(N=C2)C(C)(C)C)O)C)C3=CC=C(C=C3)OC)S(=O)(=O)C</smiles> is DAS869. It has the role of herbicide. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is also related to or classified as benzoylpyrazole .
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CC[NH3+])O)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)[NH3+])[NH3+]</smiles> is an organic cation obtained by protonation of the four free amino groups of butirosin B; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It derives from a neamine(4+). It is a conjugate acid of a butirosin B.
The molecule <smiles>[H]C([H])(Br)Br</smiles> is A member of the class of  bromomethanes that is methane substituted by two bromo groups. It is produced by marine algae. It has the role of marine metabolite. It has the role of algal metabolite. It is also related to or classified as bromohydrocarbon, bromomethanes.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)C(F)(F)F)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-trifluoromethyl)hexanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4CC4</smiles> is [(8R,9R,10R)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C([O-])=O)C2=C(C=CC(F)=C2)N=C1C1=CC=C(C=C1)C1=CC=CC=C1F</smiles> is A quinolinemonocarboxylate that is the conjugate base of brequinar arising from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as quinolinemonocarboxylate.
The molecule <smiles>[H][C@]12CN(CC3CC3)C[C@]([H])(CN(CC3CC3)C1)C21CCCC1</smiles> is A member of the class of diazabicyclononanes that is (1s,5s)-3,7-diazaspiro[bicyclo[3.3.1]nonane-9,1'-cyclopentane] in which the hydrogens at positions 3 and 7 are replaced by cyclopropylmethyl groups. It is a potassium channel blocker and an antiarrhythmic agent currently currently in development for the treatment of atrial fibrillation. It has the role of anti-arrhythmia drug. It has the role of potassium channel blocker. It is also related to or classified as diazabicyclononane, cyclopentanes, azaspiro compound, cyclopropanes.
The molecule <smiles>C1[C@](OC(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@@]2([C@]1(O2)[H])C)C)O)C)=O)(C)C)O)=O)(/C(=C/C=3N=C(SC3)C)/C)[H]</smiles> is an epithilone that is epithilone D in which the double bond in the macrocyclic ring has been oxidised to the corresponding epoxide (the S,S stereoisomer). It has the role of antineoplastic agent. It has the role of microtubule-stabilising agent. It has the role of apoptosis inducer. It is also related to or classified as epoxide . It is also related to or classified as epothilone.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS/C(=N\O)/CC1=CC=CC=C1)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a conjugate acid of (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate(1-). It is also related to or classified as N-hydroxyimidothioate . It is also related to or classified as glutathione conjugate.
The molecule <smiles>C(C[C@@H](C(=O)O)N)[C@@H](CN)O</smiles> is a 5-hydroxylysine consisting of L-lysine having an (S)-hydroxy group at the 5-position. It is an enantiomer of a threo-5-hydroxy-D-lysine.
The molecule <smiles>[O-]C(=O)C(=O)CS([O-])(=O)=O</smiles> is an organosulfonate oxoanion and 2-oxo monocarboxylic acid anion that is obtained from 3-sulfopyruvic acid by deprotonation of the carboxylic acid and sulfonic acid groups; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as alkanesulfonate oxoanion . It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C=CC=2C(O)=CC=CC2)CO</smiles> is beta-D-Glucosyl-2-hydroxycinnamate. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC(=CC=C5)F</smiles> is (6R,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C</smiles> is an O-glycosyl-L-threonine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is a non-proteinogenic L-alpha-amino acid, a monosaccharide derivative and an O-glycosyl-L-threonine.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)F)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-fluorophenyl)hexanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[Hg](N)Cl</smiles> is mercuric amidochloride. It is also related to or classified as transition element molecular entity, inorganic chloride.
The molecule <smiles>[Si](O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C)(C)(C)C</smiles> is Silandrone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN4CCOCC4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]([C@@H](CC4=CC(=C(C(=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)CO)CO</smiles> is a lignan that consists of (+)-lyoniresinol attached to two beta-D-glucopyranosyl units at positions 4 and 4' via glycosidic linkages. Isolated from Indigofera heterantha, it exhibits inhibitory activity against lipoxygenase. It has a role as a metabolite and a lipoxygenase inhibitor. It is a lignan, a beta-D-glucoside, a dimethoxybenzene, a primary alcohol and a member of tetralins. It derives from a (+)-lyoniresinol.
The molecule <smiles>CCCCCCS(O)(=O)=O</smiles> is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is hexyl. It has the role of chromatographic reagent. It is also related to or classified as alkanesulfonic acid.
The molecule <smiles>C1(=CC=C(C=C1)C(F)(F)F)CO</smiles> is 4-(trifluoromethyl)benzyl alcohol. Its functional parent is benzyl alcohol. It is also related to or classified as aromatic primary alcohol .
The molecule <smiles>COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]</smiles> is the 3-oxoanion of syringetin. It is also related to or classified as flavonol oxoanion .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCC2=CC=C(C=C2)OC)=O</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-methoxyphenyl)hexanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>F[Al-](F)(F)F</smiles> is tetrafluoroaluminate(1-). It is also related to or classified as aluminium coordination entity, perfluorometallate anion.
The molecule <smiles>C1=CCCCCN(C([C@]2([C@](C(N[C@]3([C@]1(C3)[H])C(NS(C4CC4)(=O)=O)=O)=O)(C[C@](C2)(OC5=CC(=NC6=C5C=CC(=C6C)OC)C7=NC(=CS7)C(C)C)[H])[H])[H])=O)C</smiles> is simeprevir. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@H](O)C2</smiles> is A 5alpha-chloestane compound having a 3alpha-hydroxy substituent. It has the role of human metabolite.  It is also related to or classified as 5alpha-cholestane . It is also related to or classified as 3alpha-sterol.
The molecule <smiles>CC1=NN2C(=C(SC2=N1)C(C3=CC=CO3)N4CCOCC4)O</smiles> is 5-[2-furanyl(4-morpholinyl)methyl]-2-methyl-6-thiazolo[3,2-b][1,2,4]triazolol. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>COC1=C(C(=NC(=C1)/C=N/O)C2=CC=CC=N2)OC</smiles> is a pyridine alkaloid that is 2,2'-bipyridine substituted by methoxy groups at positions 3 and 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is an aldoxime, an aromatic ether, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
The molecule <smiles>O=C1OC(CC=CC(=O)[C@@H](O)[C@H](CCCC=2C1=C(O)C=C(OC)C2)O)C</smiles> is L-783277. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>O([C@H]1[C@H](OC)C[C@@H](CC1)C[C@H]([C@]2(OC(=O)[C@]3(N(CCCC3)C(=O)C(=O)[C@@]4(O[C@@](CC[C@H]4C)(C[C@H](OC)C(C)=CC=CC=C[C@H](C[C@H](C(=O)[C@H](OC)[C@H](O)C(=C[C@H](C(=O)C2)C)C)C)C)[H])O)[H])[H])C)CCOCC</smiles> is Umirolimus. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O</smiles> is a galloyl-beta-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose. It derives from a gallic acid and a beta-D-glucose.