mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[Se]</smiles> is selenium atom. It has the role of micronutrient. It is also related to or classified as nonmetal atom . It is also related to or classified as chalcogen .
The molecule <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C)O</smiles> is 4-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC=C(C=C1)C2=CSC3=NN=C(N23)SCC(=O)NC4=CC=CC(=N4)C</smiles> is 2-[[5-(4-methylphenyl)-3-thiazolo[2,3-c][1,2,4]triazolyl]thio]-N-(6-methyl-2-pyridinyl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC1=CC[C@H]2[C@H]3C1[C@]2(CC[C@H]3C(C)C)C</smiles> is a sesquiterpene that is tricyclo[4.4.0.0(2,7)]dec-3-ene bearing an isopropyl substituent at position 8 and two methyl substituents at positions 1 and 3 (the 1S,6S,7S,8S-diastereomer). It is a sesquiterpene and a bridged compound.
The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl)Br</smiles> is an indolyl carbohydrate that is the alpha-D-galactoside of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organobromine compound, an organochlorine compound, an indolyl carbohydrate, a D-aldohexose derivative and an alpha-D-galactoside. It derives from an indoxyl.
The molecule <smiles>CC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 19-HETrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 19-HETrE.
The molecule <smiles>CC(C)/C(=C/CC(C)(C=C)O)/OO</smiles> is linalool hydroperoxide where the hydroperoxy group is located at position 6 of the linalool skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of linalool. It has a role as an allergen.
The molecule <smiles>OC(CC(=O)CCC1=CC(OC)=C(O)C=C1)CCC</smiles> is 4-Gingerol.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, beta-hydroxy ketone.
The molecule <smiles>COc1ccc(cc1OC)C(O)=O</smiles> is A member of the class of benzoic acids that is benzoic acid substituted by methoxy groups at positions 2 and 3. It has the role of allergen. It has the role of plant metabolite. It is also related to or classified as benzoic acids.
The molecule <smiles>[H]C(=CC=O)C(O)CCCCC</smiles> is an enal consisting of non-2-ene having an oxo group at the 1-position and a hydroxy group at the 4-position. It has the role of human metabolite. It is also related to or classified as 4-hydroxynonenal . It is also related to or classified as enal . It is also related to or classified as hydroxyaldehyde .
The molecule <smiles>[H][C@]1(CC[C@@]2(C)CCCC(=C)[C@]2([H])C1)C(C)=C</smiles> is an optically active form of beta-selinene having (+)-(4aR,7R,8aS)-configuration. It is also related to or classified as beta-selinene.
The molecule <smiles>C1[C@H]([C@@H](C([C@@H]([C@H]1N)O)O)O)N</smiles> is an amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups and that at position 2 replaced by hydrogen. It has a role as an antibacterial agent. It derives from a streptamine. It is a conjugate base of a 2-deoxystreptamine(1+).
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3C(C4C3N(C(=O)N=C4N)[C@H]5C[C@@H]([C@H](O5)CO)O)C(=NC2=O)N)CO)O</smiles> is a nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue.
The molecule <smiles>CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O</smiles> is a member of the class of phenols carrying two tert-butyl substituents at positions 2 and 6. It has a role as an antioxidant. It is a member of phenols and an alkylbenzene.
The molecule <smiles>CC(COCOCC1CO1)([N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound consisting of methanediol having a glycidyl group attached to one oxygen and a 2,2-dinitropropyl group attached to the other. Its functional parent is methanediol. It is also related to or classified as epoxide . It is also related to or classified as C-nitro compound, acetal.
The molecule <smiles>N#[N+]</smiles> is dinitrogen(.1+). It is also related to or classified as diatomic nitrogen, inorganic radical cation.
The molecule <smiles>OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O</smiles> is an organosulfonic acid that is ciprofloxacin  carrying a sulfo group at position 4 of the piperazine ring. It is a metabolite of ciprofloxacin. It has the role of drug metabolite. It has the role of human urinary metabolite. Its functional parent is ciprofloxacin.   It is also related to or classified as organosulfonic acid . It is also related to or classified as quinolone, quinolinemonocarboxylic acid, N-arylpiperazine, cyclopropanes, quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <smiles>FC=1C=NC(=NC1C=2C=C(F)C=3N=C(N(C3C2)C(C)C)C)NC4=NC=C(C=C4)CN5CCN(CC)CC5</smiles> is abemaciclib is a cell cycle inhibitor selective for CDK4/6 with IC50 of 2 nM and 10 nM in cell-free assays, respectively. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@]12CCC(=C)C=C1[C@@H](CC[C@H]2C)C(C)C</smiles> is an octahydronaphthalene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene substituted by isopropyl, methyl, and methylidene groups at positions 1, 4 and 7, respectively (the (1S,4R,4aR)-stereoisomer). It has the role of volatile oil component. It has the role of plant metabolite. It has the role of algal metabolite.  It is also related to or classified as sesquiterpene . It is also related to or classified as octahydronaphthalenes.
The molecule <smiles>[Zn]</smiles> is zinc atom. It has the role of micronutrient. It is also related to or classified as zinc group element atom.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)OC</smiles> is A methyl glycoside that consists of methyl beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. A core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen.  It is also related to or classified as beta-D-galactoside . It is also related to or classified as methyl glycoside, disaccharide derivative.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OCCCCCN)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is a linear trisaccharide derivative consisting of beta-D-galactose, alpha-D-galactose and beta-L-rhamnose residues linked sequentially (1->2) and (1->3) with the rhamnose residue linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.
The molecule <smiles>C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6</smiles> is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 1,3-benzodioxole groups at positions 1 and 4 (the 1S,3aR,4S,6aR stereoisomer). Isolated from Cinnamomum camphora, it exhibits cytotoxic activity. It has a role as an antineoplastic agent, a neuroprotective agent and a plant metabolite. It is a lignan, a member of benzodioxoles and a furofuran.
The molecule <smiles>C1C=C[C@@H]([C@H](C1=O)N)C(=O)O</smiles> is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has S-configuration, while that attached to the amino group has R-configuration. It is an enantiomer of a (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
The molecule <smiles>[Ni]</smiles> is chemical element (nickel group element atom) with atomic number 28. It has the role of micronutrient. It has the role of epitope. It is also related to or classified as nickel group element atom, metal allergen.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Na+].[O-][As]=O</smiles> is an inoganic sodium salt with formula with formula NaAsO2. It has the role of herbicide. It has the role of insecticide. It has the role of antibacterial agent. It has the role of rodenticide. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of carcinogenic agent. It is also related to or classified as arsenic molecular entity, inorganic sodium salt.
The molecule <smiles>CC1=CC(=C(N1)/C=C\2/C(=C/C(=C/3\C=C4C=CC=CC4=N3)/N2)OC)C</smiles> is obatoclax is a small molecule and a pan-inhibitor of Bcl-2 family proteins, with pro-apoptotic activity. GX015-070 is a selective antagonist of the BH3-binding groove of the Bcl-2 family proteins, which are frequently overexpressed in cancers including chronic lymphocytic leukemia (CLL). This agent induces/restores apoptosis in cancer cells by inhibiting apoptosis suppressors in multiple members of the Bcl-2 family simultaneously. (NCIt). It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=C2NC=C(C2=CC=C1)CCNC(CC[NH3+])=O</smiles> is A beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the primary amino group of tryptamine; major microspecies at pH 7.3. It is also related to or classified as beta-alanine derivative, tryptamines.
The molecule <smiles>N1(CCC(CC1)(OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)CC=3C=CC=CC3)C(=O)OC(C)(C)C</smiles> is Tert-butyl 4-benzyl-4-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]piperidine-1-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as leucine derivative.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](C#N)C3=CC=CC=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. It is an anthemis glycoside, an O-acyl carbohydrate, a disaccharide derivative and a nitrile. It derives from a trans-cinnamic acid.
The molecule <smiles>C/C/1=C/C[C@H]2[C@H](CC[C@@]2(C[C@H]3[C@@H]1CC[C@@]3(C)O)C)[C@@H](C)CCC=C(C)C</smiles> is a sesterterpenoid that is (7Z)-ophiobola-7,19-diene carrying a hydroxy substituent at position 3. It has a role as a fungal metabolite. It is a sesterterpenoid, a carbotricyclic compound and a tertiary alcohol.
The molecule <smiles>C[C@@]12CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@](/C(=C/5\\[C@@H]([C@@](C(=N5)/C=C(\\[N-]1)/C(=C2CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-])/[N-]4)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5B; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5B.
The molecule <smiles>CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid substituted at position 2 by a 2-(4-chlorophenyl)-1,3-benzoxazol-5-yl group. It was used as a non-steroidal anti-inflammatory drug until 1982 when it was withdrawn from the market due to adverse side-effects including liver necrosis, photosensitivity, and carcinogenicity in animals. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antipyretic, a non-narcotic analgesic, a protein kinase C agonist, a hepatotoxic agent, an antipsoriatic and a nephrotoxin. It is a member of 1,3-benzoxazoles, a monocarboxylic acid and a member of monochlorobenzenes. It derives from a propionic acid.
The molecule <smiles>Nc1ccc(N)cc1</smiles> is A phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus. It has the role of reagent. It has the role of dye. It has the role of allergen. It has the role of hapten. It is also related to or classified as phenylenediamine .
The molecule <smiles>C1=CC=C2C(=C1)C(CCNC3=CC=C(C=C3)N=C4C=CNC=C4)=CN2</smiles> is serdemetan is an orally bioavailable HDM2 antagonist with potential antineoplastic activity. Serdemetan inhibits the binding of the HDM2 protein to the transcriptional activation domain of the tumor suppressor protein p53. By preventing this HDM2-p53 interaction, the proteasome-mediated enzymatic degradation of p53 is inhibited, which may result in the restoration of p53 signaling and thus the p53-mediated induction of tumor cell apoptosis. HDM2 (human homolog of double minute 2), a zinc finger protein, is a negative regulator of the p53 pathway; often overexpressed in cancer cells, it has been implicated in cancer cell proliferation and survival. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)NC5CCCCC5</smiles> is 1-[[(3S,9S,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-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-cyclohexyl-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@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> is an organic cation that is the conjugate acid of tylosin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of tylosin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,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]-4-fluorobenzamide. 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](CC1=CNC2=CC=CC=C21)C(=O)O</smiles> is the N-acetyl derivative of D-tryptophan. It is a D-tryptophan derivative and a N-acetyl-D-amino acid. It is a conjugate acid of a N-acetyl-D-tryptophanate. It is an enantiomer of a N-acetyl-L-tryptophan.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which both acyl groups are specified as linoleoyl. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a dilinoleoylglycerol. It derives from a linoleic acid. It is an enantiomer of a 2,3-dilinoleoyl-sn-glycerol.
The molecule <smiles>CC1=C(C(CCC1)(C)C)CCC(=O)C</smiles> is a methyl ketone in which the keto group is attached to a 2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl group. It has a role as a member of oxidized luciferins. It is a methyl ketone and a Latia luciferin.
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)CC4=CC(=C(C=C4)Cl)Cl</smiles> is 1-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Co]</smiles> is A cobalt group element atom that has atomic number 27. It has the role of micronutrient. It is also related to or classified as cobalt group element atom, metal allergen.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A beta-D-galactopyranosyl-(1->4)-N-acetyl-D-glucosamine having beta-configuration at the reducing end anomeric centre. It is also related to or classified as beta-D-Galp-(1->4)-D-GlcpNAc .
The molecule <smiles>CCCCCCC(O)C\C=C/CCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is (9Z)-octadec-9-enoic (oleic) acid carrying a hydroxy substituent at position 12. Its functional parent is oleic acid. It is a conjugate acid of (9Z)-12-hydroxyoctadec-9-enoate.  It is also related to or classified as homoallylic alcohol . It is also related to or classified as long-chain fatty acid . It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy monounsaturated fatty acid, hydroxy fatty acid.
The molecule <smiles>C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C=N1</smiles> is a steroid alkaloid isolated from Wrightia javanica and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a steroid alkaloid, an organic heteropentacyclic compound, a primary amino compound and an organonitrogen heterocyclic compound.
The molecule <smiles>CC1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)I)I)O)Cl)C(C#N)C3=CC=C(C=C3)Cl</smiles> is an aromatic amide resulting from the formal condensation of the carboxy group of 3,5-diiodosalicylic acid with the amino group of aniline substituted at positions 2, 4, and 5 by methyl, (4-chlorophenyl)(cyano)methyl, and methyl groups respectively. It is a nitrile, a member of phenols, an organoiodine compound, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.
The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)[C@H]5O)O)C(=O)O)OC2=O</smiles> is a C19-gibberellin, initially identified in Helianthus annuus. It differs from gibberellin A1 in the absence of an OH group at C-2 and the presence of a beta-OH at C-9 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
The molecule <smiles>C=CCC=1C=CC=C(\C(\[H])=N\N=C(\CN2CCN(CC2)CC3=CC=CC=C3)/O)C1O</smiles> is procaspase Activating Compound-1 VO-100 is an orally bioavailable procaspase activating compound-1 (PAC-1), with potential proapoptotic and antineoplastic activities. Upon administration, VO-100 binds to and forms a chelating complex with zinc (Zn) ions inside cells, which prevents the binding of Zn ions to procaspase-3 (PC3) and abrogates the Zn-mediated inhibition of PC3. This allows for the proteolytic autoactivation of PC3 into the active form caspase-3. This results in the selective caspase-3-mediated induction of apoptosis and cell death in cancer cells. In addition, VO-100 is able to cross the blood-brain-barrier (BBB). PC3, a Zn-inhibited proenzyme, is upregulated in a variety of cancer cell types, while its expression is minimal in normal healthy cells. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)CO</smiles> is 3',8-Dimethoxyapigenin 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=C(SC(=N1)NC(=O)C=CC2=CC=CC=C2)C(=O)N(C)C</smiles> is N,N,4-trimethyl-2-[(1-oxo-3-phenylprop-2-enyl)amino]-5-thiazolecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having alpha-D-glucopyranose as the sugar portion. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of dTDP-alpha-D-glucose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C[N+]1=CC=CC=C1/C=N/O.[Cl-]</smiles> is a pyridinium salt and an organic chloride salt. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a pralidoxime.
The molecule <smiles>CC(=CC[C@@]12C(=O)[C@@H]3C[C@@H]([C@@]14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)C</smiles> is a polycyclic cage xanthone isolated from the stems of Cratoxylum cochinchinense and has been shown to exhibit cytotoxic activity against human colon cancer cell line. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic ketone, a polycyclic cage, a cyclic ether and a member of phenols.
The molecule <smiles>CCCNC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>Oc1cccc2Cc3cccc(O)c3C(=O)c12</smiles> is an anthracene compound derived by the substitution of -OH groups for hydrogen at C-1 and C-8, and with an oxo group at C-9. It has the role of antipsoriatic. Its functional parent is anthrone. It is also related to or classified as anthracenes.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CN=CC=C3</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[As]</smiles> is arsenic atom. It has the role of micronutrient.  It is also related to or classified as pnictogen . It is also related to or classified as metalloid atom.
The molecule <smiles>CCOC(=O)C=CC1=CN(N=C1)C2=CC=CC=C2</smiles> is 3-(1-phenyl-4-pyrazolyl)-2-propenoic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>[C-]#[N+]S</smiles> is a hydracid and a one-carbon compound. It is a conjugate acid of a thiofulminate. It is a tautomer of a thiofulminic acid.
The molecule <smiles>P(OC[C@@H](CO)OC(CCCCCCC/C=C\CC(CCCCCC)O)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9Z)-12-hydroxyoctadec-9-enoyl. Its functional parent is (9Z)-12-hydroxyoctadec-9-enoic acid. It is also related to or classified as ricinoleoyl-sn-glycero-3-phosphocholine . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C[C@H](C(=O)O)NC(=O)CCCP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has R at the chiral carbon. It has a role as an epitope. It is a N-[4-(4-nitrophenylphospho)butanoyl]alanine and a D-alanine derivative. It is an enantiomer of a N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine.