mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino decasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 6 by an alpha-L-Fuc-(1->6)-[beta-D-GalNAc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 3 by a beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>CC1=NN(C2=C1C=C(S2)C(=O)OC3CCOC3=O)C4=CC=C(C=C4)F</smiles> is 1-(4-fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid (2-oxo-3-oxolanyl) ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>O(C[C@@H](COP(OC[C@H](CO)O)(=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A member of the class of glycerophosphoglycerols obtained by formal condensation  of the carboxy group of oleic acid with one of the primary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol. Its functional parent is oleic acid. It is a conjugate acid of (S,S)-3-oleoylglycero-1-phospho-1'-glycerol(1-). It is also related to or classified as glycerophosphoglycerols.
The molecule <smiles>CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)C</smiles> is a member of the class of rotenones that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted with geminal methyl groups at position 3, hydroxy group at position 7a and methoxy groups at positions 9 and 10 (the 7aR,13aR stereoisomer). It is isolated from the leaves and twigs of Antheroporum pierrei and exhibits antineoplastic and pesticidal activities. It has a role as a pesticide, an antineoplastic agent and a metabolite. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone and a member of rotenones.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a 1-alkyl-3-acyl-sn-glycerol that has octadec-9-en-1-yl as the alkyl group and octadec-9-enoyl as the acyl group. It is a 1-alkyl-3-acyl-sn-glycerol and a 1-[(9Z)-octadecenyl]monooleoylglycerol.
The molecule <smiles>C1CCC(CC1)C2=CC3=C(C=C2)N4CCNC5C4=C3CCC5.Cl</smiles> is a racemate composed of equimolar amounts of (R)- and (S)-tetrindole hydrochloride. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a serotonergic agonist. It contains a (R)-tetrindole hydrochloride and a (S)-tetrindole hydrochloride.
The molecule <smiles>Brc1ccc(cc1)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c12)c34</smiles> is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by phenyl groups. It is also related to or classified as organobromine compound .
The molecule <smiles>NC(=O)C1=CC=CC2=CN(N=C12)C1=CC=C(C=C1)C1CCCNC1</smiles> is A member of the class of indazoles that is 2H-indazole substituted by 4-(piperidin-3-yl)phenyl and aminocarbonyl groups at positions 2 and 7, respectively. It is a potent PARP1 inhibitor with IC50 of 3.2 nM. It has the role of antineoplastic agent. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is also related to or classified as primary carboxamide . It is also related to or classified as benzenes, piperidines, indazoles.
The molecule <smiles>O.O.[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is the dihydrate of trisodium citrate. It has the role of anticoagulant. It is also related to or classified as hydrate.
The molecule <smiles>N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(O)=O</smiles> is A tetrapeptide composed of L-asparagine, glycine, L-proline, and L-histidine units joined in sequence by peptide linkages. Its functional parent is glycine. Its functional parent is L-histidine. Its functional parent is L-asparagine. Its functional parent is L-proline. It is also related to or classified as tetrapeptide .
The molecule <smiles>CC(=O)N[C@H]1C(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 an amino disaccharide consisting of beta-D-glucose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4C(=O)O</smiles> is 2-[[(5R,6S,9R)-14-[[(2-fluoroanilino)-oxomethyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of sucrose 6(G)-phosphate; major species at pH 7.3. It is a conjugate base of a sucrose 6(G)-phosphate.
The molecule <smiles>C1=CC=C(C(=C1)C2=NC(C3=CN=C(N3C4=C2C=C(C=C4)Cl)CO)O)F</smiles> is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at positions 2 and 4. It is the minor metabolite of the anesthetic, midazolam. It has a role as a drug metabolite. It is an imidazobenzodiazepine, a member of monofluorobenzenes, an organochlorine compound and an aromatic primary alcohol. It derives from a midazolam.
The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of lochnericine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. It is a conjugate acid of a lochnericine.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\CCCCCCC(=O)O)O</smiles> is a 15-HETrE consisting of (8Z,11Z,13E)-icosatrienoic acid in which the 15-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite and a mouse metabolite.
The molecule <smiles>C([C@@H](C1=C(C(=O)C(=O)O1)[O-])O)O</smiles> is an organic anion and the conjugate base of L-dehydroascorbic acid, arising from deprotonation of the acidic C2-position. It is a conjugate base of a L-dehydroascorbic acid.
The molecule <smiles>C1=CC=CC(=C1)C=2OC(=CC2)/C=C/3\C(N(N=C3C4=CC=CC=C4)C5=CC=CC(=C5)C(O)=O)=O</smiles> is 3-[(4Z)-5-Oxo-3-phenyl-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid. It has the role of anticoronaviral agent. It is also related to or classified as diarylheptanoid.
The molecule <smiles>C=1C=CC=CC1CCOC(=O)C=2C=CC=CC2</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of  2-phenylethanol. It has the role of volatile oil component. It has the role of plant metabolite. Its functional parent is benzoic acid. Its functional parent is 2-phenylethanol. It is also related to or classified as benzoate ester.
The molecule <smiles>CC1=CC=C(C=C1)N2C(=C3CSCC3=N2)NC(=O)C=CC4=CC5=C(C=C4)OCO5</smiles> is 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside 5'-diphosphate(3-) arising from deprotonation of all three diphosphate OH groups of adenosine 5'-diphosphate (ADP); major species present at pH 7.3. It has the role of human metabolite. It has the role of fundamental metabolite. It is also related to or classified as nucleoside 5'-diphosphate(3-) .
The molecule <smiles>CCNC(CC(=O)N)C(=O)O</smiles> is a dicarboxylic acid monoamide that is asparagine in which one of the hydrogens attached to the nitrogen of the alpha-amino group is replaced by an ethyl group. It is a dicarboxylic acid monoamide, a secondary amino compound, a non-proteinogenic alpha-amino acid and an asparagine derivative. It derives from an asparagine.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)NCCCCCC(=O)O)C</smiles> is a steroid acid consisting of 6-[(3-thiopropionyl)amino]hexanoic acid having a progesterone-4-yl group attached to the sulfur. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a beta-L-fucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-fucoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside. It derives from a beta-L-fucose.
The molecule <smiles>[H]C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is N-formyl-L-glutamic acid. It has the role of mouse metabolite. It is a conjugate acid of N-formyl-L-glutamate(2-). It is also related to or classified as N-acyl-L-glutamic acid, N-formyl amino acid.
The molecule <smiles>O(P(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)O)C(CCCCCCCCCCCCCCCCCCC4=CC=C(C=C4)O)=O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 19-(4-hydroxyphenyl)nonadecanoic acid. Its functional parent is 19-(4-hydroxyphenyl)nonadecanoic acid. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of 19-(4-hydroxyphenyl)nonadecanoyl-AMP(1-). It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, acyclic mixed acid anhydride.
The molecule <smiles>[H]C(=O)N[C@@H](CCSC)C(O)=O</smiles> is A L-methionine derivative in which one of the hydrogens attached to the nitrogen is replaced by a formyl group. It has the role of metabolite. It is a conjugate acid of N-formyl-L-methioninate. It is also related to or classified as N-formyl amino acid, proteinogenic amino acid, L-methionine derivative.
The molecule <smiles>O(C[C@@H](COP(O)(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 2,2'-lysobisphosphatidic acid in which both acyl groups are specified as oleoyl. Its functional parent is oleic acid. It is a conjugate acid of (S,S)-bis-(3-oleoylglycero)-1-phosphate(1-). It is also related to or classified as 2,2'-lysobisphosphatidic acid .
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCSC)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(methylthio)propanoyl-CoA.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (6Z,9Z,12Z,15Z)-octadecatetraenoyl and (15Z)-tetracosenoyl respectively. It has a role as a metabolite.
The molecule <smiles>CCN(CC)/C(=N/P(=O)(OCC)F)/C</smiles> is a carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(ethoxy)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is a carboxamidine, a fluorine molecular entity and an organic phosphoramidate.
The molecule <smiles>CCN(C(=O)CCS(C)(=O)=O)C1=C(Cl)N=C(S1)C1=CC=CN=C1</smiles> is A member of the class of 1,3-thiazoles that is 1,3-thiazole substituted by pyridin-3-yl, chloro, and ethyl[3-(methylsulfonyl)propanoyl]amino groups at positions 2, 4 and 5, respectively. It is an insecticide developed by Corteva that has excellent activity against sap-feeding insects. It has the role of insecticide. It is also related to or classified as tertiary carboxamide .  It is also related to or classified as sulfone . It is also related to or classified as organochlorine compound . It is also related to or classified as pyridines, 1,3-thiazoles.
The molecule <smiles>C12=CC=CC=C2N=C(C(N1)=O)CCC(N[C@H](C(=O)N)CO)=O</smiles> is A quinoxaline derivative in which quinoxalin-2(1H)-one carries an L-serine-based function {[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino}-3-oxopropyl} at C-2. One of a series of mucosal-associated invariant T (MAIT) cell agonists. Its functional parent is L-serine. It is also related to or classified as quinoxaline derivative.
The molecule <smiles>C1COCCN1CC2=CC=C(C=C2)NC(=O)C=CC3=CC=CC=C3</smiles> is N-[4-(4-morpholinylmethyl)phenyl]-3-phenyl-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)NC(=O)C)(=O)[O-])(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>CC(=O)OCC1=CC(O)=CC=C1</smiles> is an acetate ester resulting from the formal condensation of the carboxy group of acetic acid with the hydroxy group of 3-hydroxybenzyl alcohol. It is also related to or classified as phenols . It is also related to or classified as acetate ester .
The molecule <smiles>C1=CC(=CC=C1CNC(=O)CC2=CC(=O)NC(=O)N2)Cl</smiles> is N-[(4-chlorophenyl)methyl]-2-(2,4-dioxo-1H-pyrimidin-6-yl)acetamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrimidone, monochlorobenzenes.
The molecule <smiles>CC(N)Cc1c[nH]c2ccc(O)cc12</smiles> is alpha-methylserotonin. It has the role of serotonergic agonist. It is also related to or classified as tryptamines.
The molecule <smiles>CCCCCC\C=C\CCCCCCCCCC([O-])=O</smiles> is A vaccenate(1-) having a trans- double bond. It has the role of human metabolite. It is also related to or classified as vaccenate(1-) . It is also related to or classified as octadecenoate .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3S,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-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-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)CN(C)C</smiles> is N-[(5S,6R,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-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>C/C=C/1\\C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C</smiles> is a pyrrolizine alkaloid that is senecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a primary alcohol, a pyrrolizine alkaloid, a tertiary alcohol and a tertiary amine oxide. It derives from an usaramine.
The molecule <smiles>C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of ancitabine and hydrogen chloride. It has a role as an antimetabolite and an antineoplastic agent. It contains an ancitabine(1+).
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C[C@@H]([C@@H]([C@@H]3O)O)O</smiles> is a carbotricyclic compound that is 1,2,3,4-tetrahydroanthracene-9,10-dione substituted by hydroxy groups at positions 1, 2, 3 and 8 and a methyl group at position 6. It is isolated from a pleosporalean ascomycete (MF7028), an endophytic fungus from Anthyllis vulneraria and exhibits modest antibacterial activity against a number of bacterial strains. Additionally it exhibits cytotoxicity against HeLa cells. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a member of phenols, a carbotricyclic compound, a secondary alcohol and a member of p-quinones.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C</smiles> is an erythromycin cation resulting from the protonation of the tertiary amino group of erythromycin D; the major species at pH 7.3. It is a conjugate acid of erythromycin D. It is also related to or classified as erythromycin cation.
The molecule <smiles>OC(=O)C1=CN(C2CC2)C2=CC(N3CCNC(=O)C3)=C(F)C=C2C1=O</smiles> is metabolite of ciprofloxacin. It has the role of drug metabolite. Its functional parent is ciprofloxacin. It is also related to or classified as quinolone, quinolinemonocarboxylic acid, piperazinone, N-arylpiperazine, cyclopropanes.
The molecule <smiles>OC(=O)\C=C\C=C\C=C\C=C\C=C\CCCCCCCCCCC</smiles> is Docosa-2,4,6,8,10-pentaenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>S(CC=1OC=CC1)C2=NC=CN=C2C</smiles> is 2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers). It is also related to or classified as aryl sulfide.
The molecule <smiles>O=P([O-])(OCC)NC(C)C</smiles> is major species at pH 7.3. It is also related to or classified as phosphoramidate ester.
The molecule <smiles>CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N</smiles> is 3-[4-[(8R,9R,10R)-6-ethylsulfonyl-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
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)NC3=CC=CC=C3F</smiles> is (5S,6R,9R)-14-acetamido-N-(2-fluorophenyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]([C@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)Cl</smiles> is a pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine and the 5-methyl group has been replaced by methylene. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an organic heterotricyclic compound, an organochlorine compound, a pyrrolizine alkaloid and a tertiary amino compound. It derives from a jacoline.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@H]2OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O</smiles> is A phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the M(IP)2Cs), and is a product of their catabolism. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is mannosylinositol phosphorylceramide. It is a conjugate acid of mannose-(1D-myo-inositol 1-phosphate)2(3-). It is also related to or classified as myo-inositol monophosphate derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid. It is a tautomer of a 1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CCN(CC)C1=CC2=[N+](C3=C(C=CC(=C3)N=NC4=CC=C(C=C4)N(C)C)N=C2C=C1)C5=CC=CC=C5.[Cl-]</smiles> is an organic chloride salt. It has a role as a dye. It contains a Janus Green B cation.
The molecule <smiles>C#CCOCCOCCOCCC(C(=O)NCCN(CC(=O)NCCNC1=C(C(=O)C1=O)NCCNC(=O)CCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)CC(=O)NCCNC8=C(C(=O)C8=O)NCCNC(=O)CCCCCO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)C(=O)NCCN(CC(=O)NCCNC1=C(C(=O)C1=O)NCCNC(=O)CCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)CC(=O)NCCNC1=C(C(=O)C1=O)NCCNC(=O)CCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O</smiles> is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-[bis(2-{[2-({2-[(2-{[6-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy)hexanoyl]amino}ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)ethyl]amino}-2-oxoethyl)amino]ethyl branch and with a 2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl substituent at C-2.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is A 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a carboxy group. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is zymosterol. It is a conjugate acid of 4beta-methylzymosterol-4alpha-carboxylate. It is also related to or classified as 3beta-sterol .
The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N</smiles> is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.