mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC1=NC3=CC=CC=C3N1)OC(=O)C1CC1)C=C(F)C=C2</smiles> is NNC 55-0396 (free base). It has the role of T-type calcium channel blocker. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of potassium channel blocker. It has the role of neuroprotective agent. It has the role of apoptosis inducer.   It is also related to or classified as organofluorine compound . It is also related to or classified as benzimidazoles, tetralins, cyclopropanecarboxylate ester, tertiary amino compound.
The molecule <smiles>Cl.Cl.CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC1=NC3=CC=CC=C3N1)OC(=O)C1CC1)C=C(F)C=C2</smiles> is the dihydrochloride salt of NNC 55-0396. It is a stable analogue of mibefradil and a highly selective T-type calcium channel blocker. It has the role of T-type calcium channel blocker. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of potassium channel blocker. It has the role of neuroprotective agent. It has the role of apoptosis inducer. It is also related to or classified as hydrochloride.
The molecule <smiles>O=C(OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O)C([NH3+])CCS</smiles> is L-homocysteinyl-AMP  zwitterion. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as zwitterion .
The molecule <smiles>COC1=CC=C(C=C1OC)C1=NC2=C(N=CN2C2=CC=C(N3CCN(C)CC3)C(=C2)[N+]([O-])=O)C(=N1)C(N)=O</smiles> is A member of the clas of purines that is 9H-purine substituted by 3,4-dimethoxyphenyl, aminocarbonyl, and 4-(4-methylpiperazin-1-yl)-3-nitrophenyl groups at positions 2, 6 and 9, respectively. It is an inhibitor of EGFR and a potential anticancer agent. It has the role of epidermal growth factor receptor antagonist. It is also related to or classified as primary carboxamide . It is also related to or classified as purines, C-nitro compound, N-arylpiperazine, N-methylpiperazine, dimethoxybenzene.
The molecule <smiles>[NH3+][C@H](COP([O-])([O-])=O)C([O-])=O</smiles> is an O-phosphonatooxyserine(2-) that is the dianion of O-phospho-D-serine. It has the role of human metabolite. It is also related to or classified as O-phosphonatooxyserine(2-) .
The molecule <smiles>NC1=C(N=CN1C1=CC=C(N2CCOCC2)C(F)=C1)C#N</smiles> is A member of the class of monofluorobenzenes that is benzene substituted by 5-amino-4-cyano-1H-imidazol-1-yl, fluoro, and morpholin-4-yl groups at positions 1, 3 and 4, respectively. It is also related to or classified as nitrile .    It is also related to or classified as monofluorobenzenes . It is also related to or classified as aminoimidazole, morpholines, primary amino compound.
The molecule <smiles>ClC=1C=CC(=CC1)C2=NC(=CS2)CCN=C(O)CCC</smiles> is azoramide. It has the role of neuroprotective agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C(N(C=1C=CC=CC1)C2CCN(CC(O)C=3C=CC=CC3)CC2C)CC</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 2-(4-anilino-3-methylpiperidin-1-yl)-1-phenylethanol with propanoic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It is also related to or classified as anilide .   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as benzyl alcohols, piperidines, tertiary amino compound.
The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the D-enantiomer of gulopyranose. It is also related to or classified as D-gulose . It is also related to or classified as gulopyranose . It is also related to or classified as D-aldohexose.
The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C</smiles> is A tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. It has the role of central nervous system stimulant. It has the role of sympathomimetic agent. It has the role of adrenergic uptake inhibitor. It has the role of xenobiotic. It has the role of local anaesthetic. It has the role of sodium channel blocker. It has the role of vasoconstrictor agent. It has the role of serotonin uptake inhibitor. It has the role of dopamine uptake inhibitor. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of environmental contaminant. It is also related to or classified as methyl ester . It is also related to or classified as benzoate ester, tropane alkaloid, tertiary amino compound.
The molecule <smiles>ClC1=C(N)C=C(S(=O)(=O)NCCC#N)C=C1</smiles> is N1-(2-cyanoethyl)-3-amino-4-chlorobenzene-1-sulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A D-gulopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as D-gulopyranose .
The molecule <smiles>OCC1(O)OC[C@H](O)[C@H](O)[C@H]1O</smiles> is the L-enantiomer of fructopyranose. It is also related to or classified as L-fructose . It is also related to or classified as fructopyranose .
The molecule <smiles>ClC=1C=C(C(=O)N(C2C(N(C([2H])([2H])[2H])C([2H])([2H])[2H])CCCC2)C)C=CC1Cl</smiles> is U-47700-d6. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-fructopyranose in which the anomeric centre has beta-configuration. It is also related to or classified as D-fructopyranose .
The molecule <smiles>S1C=C(C2=C(C(=NC(=C2C(O)=O)C)C)C(O)=O)C=C1</smiles> is 2,6-dimethyl-4-(3-thienyl)pyridine-3,5-dicarboxylic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>ClC1=CC=C(C=C1)C(ON=C(N)C2=CC=C([N+]([O-])=O)C=C2)=O</smiles> is O1-(4-chlorobenzoyl)-4-nitrobenzene-1-carbohydroximamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>S1C(C=2NC(=O)C(=C(C2)C=3OC=CC3)C#N)=CC=C1</smiles> is 4-(2-furyl)-2-oxo-6-(2-thienyl)-1,2-dihydro-3-pyridinecarbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO</smiles> is aldehydo-L-gulose. It is also related to or classified as L-gulose . It is also related to or classified as aldehydo-gulose .
The molecule <smiles>FC(F)(F)C1=C(C=NC=C1)C(O)=O</smiles> is 4-(trifluoromethyl)nicotinic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO</smiles> is the open-chain form of D-fructose. It is also related to or classified as D-fructose . It is also related to or classified as keto-fructose .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]8[C@@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]%10NC(C)=O)[C@@H]9OC(C)=O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H]7NC(C)=O)[C@@H]6OC(C)=O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A synthetic beta-D-glucoside that is a branched pentadecasaccharide derivative consisting of three beta-D-Glc-(1->6)-[alpha-L-Rha-(1->3)]-alpha-D-Glc-(1->3)-alpha-L-Rha2Ac-(1->3)-beta-D-GlcNAc pentasaccharide units linked (1->4) between the GlcNac residue at the reducing end of one unit and the OH at position 4 of the alpha-D-glucose residue of the adjacent unit. An aminoethyl linker from the reducing-end GlcNAc residue allows for efficient conjugation to a carrier protein. It has the role of antigen. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]7NC(C)=O)[C@@H]6OC(C)=O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A synthetic beta-D-glucoside that is a branched decasaccharide derivative consisting of two beta-D-Glc-(1->6)-[alpha-L-Rha-(1->3)]-alpha-D-Glc-(1->3)-alpha-L-Rha2Ac-(1->3)-beta-D-GlcNAc pentasaccharide units linked (1->4) between the GlcNac residue at the reducing end of one unit and the OH at position 4 of the alpha-D-glucose residue of the other unit. An aminoethyl linker from the reducing-end GlcNAc residue allows for efficient conjugation to a carrier protein. It has the role of antigen. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O</smiles> is A L-fructofuranose with an alpha-configuration at the anomeric position. It is also related to or classified as L-fructofuranose .
The molecule <smiles>[H]C(=O)C(CCC([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 2-formylglutaric acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>OC[C@@]1(O)OC[C@H](O)[C@H](O)[C@H]1O</smiles> is A L-fructopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as L-fructopyranose .
The molecule <smiles>[H]C(=O)[C@H](CCC([O-])=O)C([O-])=O</smiles> is A 2-formylglutarate(2-) that has S-configuration. It is also related to or classified as 2-formylglutarate(2-) .
The molecule <smiles>OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O</smiles> is A L-fructopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-fructopyranose .
The molecule <smiles>C(CCCCCCC[C@@H]([C@@H]1[C@@H](/C=C\CCCCC)O1)O)([O-])=O</smiles> is (10R,11R)-epoxy-(9S)-hydroxy-(12Z)-octadecenoate(1-).  It is also related to or classified as epoxide . It is also related to or classified as octadecanoid anion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]4NC(C)=O)[C@@H]3OC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A synthetic beta-D-glucoside that is a branched pentasaccharide derivative consisting of two glucose residues, two rhamnose residues (out of which one is acetylated at the 2nd position) and one N-acetylglucosamine residue with at the reducing end an aminoethyl linker allowing for efficient conjugation to a carrier protein. The basic structure (i.e. without the linker) is the pentasaccharide repeat unit of the O25B major serotype within the extraintestinal pathogenic E. coli (ExPEC) group which expresses a unique O-antigen. It has the role of antigen. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>OC[C@H](O)[C@H](O)[C@@H](O)C(=O)CO</smiles> is keto-L-fructose. It is also related to or classified as L-fructose . It is also related to or classified as keto-fructose .
The molecule <smiles>CC\C=C\CCOC(=O)CC(C)C</smiles> is A 3-hexenyl isovalerate in which the double bond adopts trans-configuration. It has the role of plant metabolite. It is also related to or classified as 3-hexenyl isovalerate .
The molecule <smiles>CCN1C(CC2=CSC(N)=N2)=NN=C1SCC1=CC(=CC=C1)C(=O)NC1=C(C)C(C)=CC=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3-[({5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzoic acid with the amino group of 2,3-dimethylaniline. It is also related to or classified as secondary carboxamide . It is also related to or classified as organic sulfide . It is also related to or classified as benzamides, benzenes, triazoles, 1,3-thiazoles, primary amino compound.
The molecule <smiles>OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O</smiles> is the L-enantiomer of fructofuranose. It is also related to or classified as L-fructose . It is also related to or classified as fructofuranose .
The molecule <smiles>[NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is conjugate base of 5-phospho-beta-D-ribosylamine. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O</smiles> is the ion of overall charge -3 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3. It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>C1([C@@H]2O[C@@H]([C@@H](O)C([C@H]2O)=O)CO)=C(C3=C(OC(C4=CC=C(O)C=C4)=CC3=O)C=C1[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>O[C@@H]1CO[C@](O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is beta-D-fructopyranose 1-phosphate. Its functional parent is beta-D-fructopyranose. It is also related to or classified as D-fructopyranose 1-phosphate .
The molecule <smiles>C1=2C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)=CC(=C(C2[O-])[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is isoorientin.  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as C-glycosyl compound.
The molecule <smiles>C12=C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)C=C(C(=C2O)[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O)[O-]</smiles> is major species at pH 7.3. It is a conjugate acid of 3''-oxohomoorientin(2-). It is also related to or classified as phenolate anion.
The molecule <smiles>[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@]4([C@H](OC(C)=O)C31)[C@H]2N(C)c1ccccc41</smiles> is conjugate acid of 17-O-acetylajmaline. It is a conjugate acid of 17-O-acetylajmaline. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O1[C@]([C@H](O)C(=O)[C@@H]([C@H]1CO)O)(C=2C(=CC=3OC=4C=C(C(=CC4C(C3C2O)=O)O)O)[O-])[H]</smiles> is major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is the L-enantiomer of gulopyranose. It is also related to or classified as L-gulose . It is also related to or classified as gulopyranose .
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O</smiles> is A C-glycosyl compound consisting of 1,3,6,7-tetrahydroxyxanthen-9-one having a beta-D-glucosyl residue at the 6-position. It has the role of antioxidant. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is xanthone. It is a conjugate acid of mangiferin(1-). It is also related to or classified as C-glycosyl compound, xanthones.
The molecule <smiles>CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O</smiles> is valacyclovir. It has the role of antiviral drug. Its functional parent is guanine. It is also related to or classified as L-valyl ester.
The molecule <smiles>O1[C@]([C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O)(C=2C(=CC=3OC=4C=C(C(=CC4C(C3C2O)=O)O)O)[O-])[H]</smiles> is major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is the L-enantiomer of allopyranose. It is also related to or classified as allopyranose . It is also related to or classified as L-allose .
The molecule <smiles>CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is an oligopeptide comprising of L-threonine, L-proline, L-proline, L-alanine, glycine, L-proline, L-aspartic acid, L-valine, glycine, L-proline, and L-arginine amino acids joined in sequence by peptide linkages. It is isolated from the venoms of three species of New World pit vipers from the subfamily, Crotalinae. It has the role of bradykinin receptor antagonist. It has the role of animal metabolite. It has the role of venom. It is also related to or classified as oligopeptide .
The molecule <smiles>OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A L-allopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-allopyranose .
The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO</smiles> is an L-allose in open-chain form. It is also related to or classified as L-allose . It is also related to or classified as aldehydo-allose .
The molecule <smiles>[H][C@@]12C[C@]1(C)[C@H](O)C[C@]1(C)CC[C@@]3(C)CC[C@H](C(C)C)[C@]3([H])[C@@]21[H]</smiles> is 13-epi-neoverrucosan-5beta-ol. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as carbotetracyclic compound, organic hydroxy compound.
The molecule <smiles>O=C1NC(=NC2=C1N=CN2COCCOC(=O)C([NH3+])C(C)C)N</smiles> is valacyclovir(1+). It is a conjugate acid of valacyclovir. It is also related to or classified as primary ammonium ion .
The molecule <smiles>CCCCCN1C=C(C(=O)CC2=CC=C(OC)C=C2)C2=CC=CC=C12</smiles> is A member of the class of indoles that is 1H-indole which is substituted at position 1 by a pentyl group and at position 3 by a (4-methoxyphenyl)acetyl group. It is a synthetic cannabinoid with relatively poor affinity for both CB1 (Ki = 1064 nM) and CB2 (Ki = 444 nM) receptors. It has the role of cannabinoid receptor agonist. It is also related to or classified as indoles, monomethoxybenzene, synthetic cannabinoid, aromatic ketone.
The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO</smiles> is the open chain form of D-gulose. It is also related to or classified as D-gulose . It is also related to or classified as aldehydo-gulose .
The molecule <smiles>CCCCCC(O)CCC1CCC(=O)N1CCCCCCC(O)=O</smiles> is A pyrrolidin-2-one substituted by 6-carboxyhexyl and 3-hydroxyoctyl groups at positions 1 and 2, respectively. It is a potent prostaglandin EP4 receptor agonist (Ki=35 nM). It has the role of prostaglandin receptor agonist. It is also related to or classified as secondary alcohol .  It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>C[NH2+]CCCC(=O)c1cccnc1</smiles> is an organic cation that is the conjugate acid of pseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of pseudooxynicotine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>NC1CCCN(C1)C(=O)OCC=C</smiles> is an aminopiperidine that is piperidin-3-amine substituted by a [(prop-2-en-1-yl)oxy]carbonyl group at position 1. It is also related to or classified as carbamate ester, aminopiperidine, piperidinecarboxylate ester, olefinic compound.
The molecule <smiles>NC1CCN(CC1)C(=O)C1=CC=CO1</smiles> is an N-acylpiperidine that is piperidin-4-amine substituted at position 1 by a furan-2-ylcarbonyl group. It is also related to or classified as tertiary carboxamide . It is also related to or classified as furans, aminopiperidine, N-acylpiperidine.
The molecule <smiles>CCCCC(CC)COCCCN</smiles> is A primary aliphatic amine that is 3-aminopropan-1-ol in which the hydroxy group is replaced by a (2-ethylhexyl)oxy group. Its functional parent is 3-aminopropan-1-ol. It is also related to or classified as primary aliphatic amine . It is also related to or classified as ether . It is also related to or classified as primary amino compound.
The molecule <smiles>S1N=S=N1</smiles> is an inorganic heterocyclic compound with formula N2S2 and consisting of alternating sulfur and nitrogen atoms making up a 4-membered ring structure that is virtually square and planar. It is shock-sensitive and decomposes explosively above 30degreeC. It is also related to or classified as sulfur molecular entity, inorganic heterocyclic compound, nitride.
The molecule <smiles>COC(=O)CCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester that is nonanedioic acid in which both carboxy groups are replaced by methoxycarbonyl groups. It has the role of plant metabolite. Its functional parent is nonanedioic acid. It is also related to or classified as fatty acid methyl ester . It is also related to or classified as diester .
The molecule <smiles>N[C@H]1CCSC1=O</smiles> is A thiolactone arising from formal condensation of the mercapto (sulfanyl) and carboxylic acid groups of L-homocysteine. It has the role of human metabolite. Its functional parent is L-homocysteine. It is also related to or classified as tetrahydrothiophenes, thiolactone.
The molecule <smiles>COC(=O)CCCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester that is sebacic acid  in which both carboxy groups are replaced by methoxycarbonyl groups. It has the role of plant metabolite. It has the role of plasticiser. Its functional parent is sebacic acid. It is also related to or classified as fatty acid methyl ester . It is also related to or classified as diester .
The molecule <smiles>[O-][Mo]1(=O)O[Mo]([O-])(=O)O[Mo](=O)(=O)O1</smiles> is cyclo-nonaoxidotrimolybdate(2-). It is also related to or classified as inorganic aromatic compound, molybdenum oxide.
The molecule <smiles>CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(=O)OC</smiles> is A fatty acid methyl ester resulting from the formal condensation of the carboxy group of 8(9)-EET with methanol. Its functional parent is 8,9-EET.  It is also related to or classified as fatty acid methyl ester . It is also related to or classified as polyunsaturated fatty ester.
The molecule <smiles>C[NH2+]CCCC(=O)c1ccc(O)nc1</smiles> is an organic cation that is the conjugate acid of 6-hydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of 6-hydroxypseudooxynicotine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H]C(=O)\C=C\C=C\C=C/CC</smiles> is A nona-2,4,6-trienal in which the double bonds at positions 2 and 4 adopt trans-configuration and the double bond at position 6 adopts cis-configuration. 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>C[NH2+]CCCC([O-])=O</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of 4-(methylamino)butyric acid. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(O)(C[C@H](N)C(O)=O)C(O)=O</smiles> is A 4-hydroxy-4-methylglutamic acid that has L-configuration. It has the role of metabolite. It is also related to or classified as 4-hydroxy-4-methylglutamic acid . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-glutamic acid derivative.
The molecule <smiles>CC(O)(CC(N)C(O)=O)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is glutamic acid substituted by a hydroxy and a methyl group at position 4.   It is also related to or classified as tertiary alcohol . It is also related to or classified as glutamic acid derivative, hydroxy-amino acid, amino dicarboxylic acid, non-proteinogenic alpha-amino acid.