mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC(CCCC(C)C)C(C)C</smiles> is an alkane that is octane substituted by an ethyl group at position 3 and by methyl groups at positions 2 and 7. It is a urinary sex pheromone found in male mice. It has the role of pheromone. It has the role of mouse metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO</smiles> is A hexitol that is 1-deoxy derivative of L-mannitol. It is also related to or classified as hexitol .
The molecule <smiles>[H]O[Mn](=O)(=O)O[H]</smiles> is manganic acid. It is a conjugate acid of hydrogen manganate. It is also related to or classified as manganese oxoacid.
The molecule <smiles>CC(C)C12CCC(C)(OO1)C=C2</smiles> is A p-menthane monoterpenoid that is p-menth-2-ene with a peroxy group across position 1 to 4. It has the role of antinematodal drug. It has the role of antileishmanial agent. It has the role of plant metabolite. It is also related to or classified as p-menthane monoterpenoid, organic peroxide, organic heterobicyclic compound.
The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)[C@@H](CC2)O)[H])C</smiles> is A C19-gibberellin, initially identified in Triticum aestivum. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-4 (gibbane numberings).  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)[S@@](=O)CC(=O)N</smiles> is a 2-[(diphenylmethyl)sulfinyl]acetamide that has S configuration at the sulfur atom. The racemate comprising (S)-modafinil and its enantiomer, armodafinil, is known as modafinil and is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. The enantiomers have similar pharmacological actions in animals. It has a role as a central nervous system stimulant and a eugeroic. It is an enantiomer of an armodafinil.
The molecule <smiles>COC1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O</smiles> is a cyclic beta-diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position. It has a role as an anticoagulant and a vitamin K antagonist. It is a beta-diketone and an aromatic ketone. It derives from a hydride of an indane.
The molecule <smiles>C1CC(C1)C(=O)NC[C@H]2[C@@H]([C@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1CC3=CC=C(O)C=C3)CCC2</smiles> is Cyclo(D-Tyr-D-Pro). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>ClC1=C2C(N=CC=C2)=C3OC(=NC3=C1)C(OC)=O</smiles> is quazolast.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>[Br-].CCCCCCCCCCCC[N+](C)(C)C</smiles> is A quarternary ammonium cation having one dodecyl and three methyl substituents around the central nitrogen. It has the role of surfactant. It is also related to or classified as bromide salt, quaternary ammonium salt.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O</smiles> is an amino disaccharide consisting of alpha-D-glucofuranosyl and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from an alpha-D-galactofuranose and a N-acetyl-beta-D-glucosamine.
The molecule <smiles>OP([O-])(=O)OP(O)([O-])=O</smiles> is A divalent inorganic anion obtained by removal of both protons from diphosphoric acid. It is a conjugate acid of diphosphate(3-). It is also related to or classified as diphosphate ion, divalent inorganic anion.
The molecule <smiles>[C@]12([C@@](C(=CO[C@H]1O)C=O)(CC[C@@H]2C)[H])[H]</smiles> is A cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a formyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has the role of plant metabolite. Its functional parent is 7-deoxyloganetic acid. It is also related to or classified as aldehyde . It is also related to or classified as lactol . It is also related to or classified as cyclopentapyran, iridoid monoterpenoid.
The molecule <smiles>O.O.O.O.O.[O-]S(=O)(=S)[O-].[Na+].[Na+]</smiles> is a hydrate consisting of sodium thiosulfate with 5 mol eq. of water. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a sodium thiosulfate.
The molecule <smiles>O=P(=O)OP(=O)=O</smiles> is a divalent inorganic anion obtained by removal of both protons from diphosphonic acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a diphosphonate(1-).
The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C(O)=O)C(=O)S)[C@@H]([C@@H]1O)O)P(O)(=O)O</smiles> is A pyridine nucleotide having 3-carboxy-5-(sulfanylcarbonyl)pyridine as the nucleobase. Its functional parent is nicotinic acid D-ribonucleotide. It is a conjugate acid of pyridinium-3-carboxylate-5-thiocarboxylate mononucleotide(3-). It is also related to or classified as nucleoside 5'-monophosphate . It is also related to or classified as monothiocarboxylic acid, pyridine nucleotide.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> is 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1/C(=C(\O)/C=C/C=C/C)/[C@H]2[C@@](O)(C)C([C@@]1([C@H](C3=CC(OC)=C(O)C=C3)C2)C)=O</smiles> is Sorbicatechol B.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>C[C@](O)(CO)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-C-methyl-D-erythritol 4-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)CN3CCOCC3)CO</smiles> is LSM-12309. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC(=O)CC(N)C/C=C\CCC</smiles> is (5Z)-3-aminonon-5-enoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is the D-stereoisomer of mannonic acid. It is a conjugate acid of D-mannonate. It is also related to or classified as mannonic acid.
The molecule <smiles>[C@]12([C@@](C(=CO[C@H]1O)CO)(CC[C@@H]2C)[H])[H]</smiles> is A cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a hydroxymethyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has the role of plant metabolite. Its functional parent is 7-deoxyloganetic acid. It is also related to or classified as primary alcohol . It is also related to or classified as lactol . It is also related to or classified as cyclopentapyran, iridoid monoterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule <smiles>C1NC2=CC=[N+](CC3=CC(C[N+]4=CC=C(NCC5=CC=C1C=C5)C1=C4C=CC=C1)=CC=C3)C1=C2C=CC=C1</smiles> is A quinolinium ion that is the dication which results from the joining of two molecules of 4-aminoquinolinium via a 1,3-dimethylbenzene linker at positions 1 and 4, thus forming a cyclic structure. It is a potent blocker of Ca(2+)-activated K(+) channels in rats. It has the role of anti-arrhythmia drug. It has the role of potassium channel blocker. It is also related to or classified as benzenes, aromatic amine, secondary amino compound, quinolinium ion, azamacrocycle.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-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>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C[NH3+])O)O)O)O</smiles> is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. It contains an azaniumyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
The molecule <smiles>[NH3+]CCCC[NH2+]CCC[NH3+]</smiles> is an ammonium ion that is the trication of spermidine, formed by protonation at all three nitrogens. It has the role of human metabolite. It has the role of fundamental metabolite. It is a conjugate acid of spermidine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C([C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1[C@H](CCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C1)OC)C)CCCCCCCCCCCCCCCCC</smiles> is A synthetic chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl, methoxy and methyl functions attached at position 3. It is also related to or classified as mycolic acid analogue.
The molecule <smiles>O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1</smiles> is an  aryl phosphate resulting from the formal condensation of phosphoric acid with 3 mol eq. of phenol. It has the role of plasticiser. It has the role of flame retardant. Its functional parent is phenol. It is also related to or classified as aryl phosphate.
The molecule <smiles>CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-hex-2-enoyl-CoA; major species at pH 7.3. Its functional parent is (Z)-hex-3-enoyl-CoA(4-). It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-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](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)O)C</smiles> is a 3-oxo Delta(4)-steroid that is 3-oxochola-4,6-dien-24-oic acid carrying an additional hydroxy group at the 12alpha-position. It is a 3-oxo-Delta(4) steroid and a 12alpha-hydroxy steroid. It derives from a chola-4,6-dien-24-oic acid. It is a conjugate acid of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.
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)C(=O)C3=CC=CC=C3F)C</smiles> is N-[(4R,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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>CC(=O)NCCCC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of N-acetylputrescine; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of N-acetylputrescine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCCCC(=O)CC(=O)[O-]</smiles> is a 3-oxo fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3-oxolauric acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCCC)O</smiles> is an oxidized phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-octadecanoyl-2-(15-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A steroidal acyl-CoA(4-) resulting from the removal of all four protons from the phosphate groups of chenodeoxycholoyl-CoA. Major species at pH 7.3. It is also related to or classified as 3alpha-hydroxy bile acid CoA thioester(4-) . It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>C1CCNC(=O)[C@H](C1)N</smiles> is a 2-aminohexano-6-lactam derived from L-lysine. It is a L-lysine derivative and a 2-aminohexano-6-lactam. It is a conjugate base of a L-2-ammoniohexano-6-lactam. It is an enantiomer of a D-2-aminohexano-6-lactam.
The molecule <smiles>[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis. It has the role of antibacterial drug. It is also related to or classified as cephalosporin . It is also related to or classified as carboxylic acid .
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)CC3=CC=CC=C3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-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>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#24, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#24.
The molecule <smiles>C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCC[NH3+])(CC(=O)NCCCC[NH2+]CCC[NH3+])O</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1C(OC)=C(OC2=C1C(O)=C(OC)C(=C2C)OC)C3=CC=C(O)C=C3</smiles> is 8-C-methyl-6-hydroxykaempferol 3,6,7-trimethyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(=O)CCC[NH3+]</smiles> is an ammonium ion that is the conjugate acid of 4-aminobutanal; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of 4-aminobutanal. It is also related to or classified as omega-ammonioaldehyde, organic cation, ammonium ion derivative.
The molecule <smiles>S1C(C(C)(C)C)=CC=2N=CNC(=O)C12</smiles> is 6-(tert-butyl)thieno[3,2-d]pyrimidin-4(3H)-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])CO)C(=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A15 (diacid form). It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A15 (diacid form).
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is the cationic sphingoid resulting from the protonation of the amino group of sphingosine. It has a role as a human metabolite. It is a conjugate acid of a sphingosine. It is an enantiomer of a L-erythro-sphingosine(1+).
The molecule <smiles>S1S[C@]23N([C@@H]4[C@H]5O[C@H]5[C@H](C=C4C2)OC(=O)C)C([C@]16N([C@@H]7[C@H]8O[C@H]8[C@H](C=C7C6)OC(=O)CCCCC)C3=O)=O</smiles> is Ambewelamide B.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(=O)CCC(=O)C(C(O)=O)Cl</smiles> is an oxo dicarboxylic acid that is adipic acid which is substituted by a chloro group at position 2 and by an oxo group at position 3. It has the role of bacterial metabolite. Its functional parent is adipic acid. It is a conjugate acid of 2-chloro-3-oxoadipate.  It is also related to or classified as organochlorine compound . It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9R,10S)-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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC(=CC=C4)F)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3R)-1-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H]C(=CC=C(N)C([O-])=O)C([O-])=O</smiles> is A polyunsaturated dicarboxylic acid dianion arising from the deprotonation of the two carboxy groups of 2-aminomuconic acid. Its functional parent is muconate. It is also related to or classified as polyunsaturated dicarboxylic acid dianion . It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)[O-])C4=N3)O)C)C</smiles> is conjugate base of pyropheophorbide a arising from deprotonation of the carboxylic acid function. It is a conjugate base of a pyropheophorbide a.
The molecule <smiles>O=C1OC(C2=CC=CC=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is S14-95. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an alpha-D-Glcp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactose. It is also related to or classified as alpha-D-Glcp-(1->3)-D-Galp .
The molecule <smiles>C=1(C2=C(N=CN1)N(C)C=C2C=3C(=C4C(=CC3)N(CC4)C(CC5=CC=CC(=N5)C)=O)F)N</smiles> is A pyrrolopyrimidine that is 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine which has been substituted at position 5 by a 4-fluoro-2,3-dihydro-1H-indol-5-yl group, the nitrogen of which has been acylated by a (6-methylpyridin-2-yl)acetyl group. An orally bioavailable PERK inhibitor. It has the role of PERK inhibitor. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of antineoplastic agent. It is also related to or classified as tertiary carboxamide .   It is also related to or classified as organofluorine compound . It is also related to or classified as indoles, methylpyridines, pyrrolopyrimidine, biaryl.
The molecule <smiles>[NH4+].[O-]C(=O)CS</smiles> is an organic ammonium salt having thioglycolate(1-) as the counterion. Also known as perm salt, it has use in perming hair. It has the role of allergen. It has the role of reducing agent. It is also related to or classified as organic ammonium salt.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9R,10S)-16-(benzenesulfonamido)-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-fluorophenyl)-1-methylurea. 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/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is triacontahexaenoic acid having six double bonds located at positions 12, 15, 18, 21, 24 and 27 (the 12Z,15Z,18Z,21Z,24Z,27Z-isomer). It is an omega-3 fatty acid and a triacontahexaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoate.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OCC)O</smiles> is a cinchona alkaloid consisting of 10,11-dihydrocinchonan bearing hydroxy and ethoxy substituents at positions 9 and 6' respectively. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It is a cinchona alkaloid and an aromatic ether. It derives from a cinchonan.