mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\C1=C\CO)c1ccccc1N1\C=C3\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\C5=C\CO)c5ccccc5N(\C=C2/[C@@]41[H])[C@@]37[H]</smiles> is an indole alkaloid of the curare family. A neuroblocker, it is often used in chloride form as an anesthesia adjuvant. It has the role of muscle relaxant. It is also related to or classified as indole alkaloid.
The molecule <smiles>[Cl-].[Cl-].O.C=1C=[N+](C=CC1C=2C=C[N+](=CC2)C)C</smiles> is paraquat dichloride hydrate. It has the role of herbicide. It has the role of photosystem-I inhibitor. It has the role of neurotoxin. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(=C)C)C</smiles> is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2S,4aR,8aR)-configuration. It is a selinene and a member of octahydronaphthalenes.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino decasaccharide consisting of a linear octasaccharide comprising two N-acetyl-alpha-neuraminic acid residues, beta-D-galactose, N-acetyl-beta-D-galactosamine and beta-D-galactose residues, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (2->8), (2->3), (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end of which is also linked (1->4) a beta-D-glucose residue, while the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino decasaccharide.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[S+](C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphosulfocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It has a role as an antigen. It is a 1,2-diacyl-sn-glycero-3-phosphosulfocholine and a tetradecanoate ester.
The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@@H](C1=CC=CC=C1)O</smiles> is an alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a L-alanine derivative and a secondary carboxamide.
The molecule <smiles>CC(C(C(=O)O)N)O</smiles> is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It has a role as a plant metabolite.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is an oligosaccharide sulfate consisting of 3-O-sulfo-beta-D-galactopyranose and -2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->4) glycosidic bond. Its functional parent is N-acetyl-D-glucosamine. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc. Its functional parent is 3-O-sulfo-beta-D-galactose. It is also related to or classified as acetamides, amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)COP(=O)(O)OCCN</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z,11Z)-octadecadienyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.
The molecule <smiles>Cc1ccccc1CC#N</smiles> is A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methylphenyl group. Its functional parent is acetonitrile. It is also related to or classified as nitrile .
The molecule <smiles>O(C1[C@@H](O)[C@H](O[C@@H]2OC([C@@H](O)[C@H](O)C2O)CO)C(O[C@H]1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(O)=C(O)C=C5)COC(=O)CC(O)=O)[C@@H]6OCC(O)([C@@H]6O)CO</smiles> is Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA.
The molecule <smiles>C1C[C@]2([C@H]([C@H](C(O2)O)O)O)C3=C(C1=O)C=C(C=C3)C(=O)[O-]</smiles> is a benzoate anion that is the conjugate base of cyclic dehypoxanthinylfutalosine, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from a futalosinate. It is a conjugate base of a cyclic dehypoxanthinylfutalosine.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@@H](C)CO</smiles> is 3-cyclohexyl-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=CC=C3O</smiles> is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a methyl substituent at C-3 and by hydroxy groups at C-1, C-2 and C-8. It derives from a chrysophanol.
The molecule <smiles>O(C=1C=C(CCC)C=CC1O)C</smiles> is Dihydroeugenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO</smiles> is A tetrasaccharide that is lactose in which the hydroxy groups at the 2 and 2' positions have been glycosylated by alpha-L-fucosyl groups. Its functional parent is 2'-fucosyllactose. Its functional parent is alpha-L-fucose. It is also related to or classified as tetrasaccharide .
The molecule <smiles>CC(=O)NCCCN1CCCC1=O</smiles> is a member of the class of pyrrolidin-2-ones in which the amide hydrogen of pyrrolidin-2-one has been replaced by a 3-acetamidopropyl group. It has a role as a human urinary metabolite. It is a member of acetamides and a member of pyrrolidin-2-ones.
The molecule <smiles>C1=CC=CC(=C1Br)O</smiles> is 2-bromophenol. It has the role of marine metabolite. It is also related to or classified as bromophenol.
The molecule <smiles>CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C</smiles> is the mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris. It has a role as a calcium channel blocker, an antihypertensive agent, a vasodilator agent and an anti-arrhythmia drug. It is a dihydropyridine, a dichlorobenzene, an ethyl ester and a methyl ester.
The molecule <smiles>C(CC(=O)NC(CSSCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])C(=O)[O-])C(C(=O)[O-])[NH3+]</smiles> is dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a bis-gamma-glutamylcystine.
The molecule <smiles>OP(O)(=O)CCCl</smiles> is A phosphonic acid compound having a 2-chloroethyl substituent attached to the P-atom. It has the role of plant growth regulator. It is also related to or classified as phosphonic acids.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of 4-methylbenzoyl-CoA (p-tolyl-CoA) arising from deprotonation of phosphate and diphosphate functions. Its functional parent is p-toluate. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO</smiles> is 3-cyclohexyl-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC1C(=C2C(=O)CC(CC2=O)C(=O)O)O</smiles> is a monocarboxylic acid that is 3,5-dioxocyclohexanecarboxylic acid substituted by a cyclopropyl(hydroxy)methylidene group at position 4. It is a metabolite of the plant growth regulator trinexapac-ethyl. It has a role as a marine xenobiotic metabolite, an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a monocarboxylic acid, a beta-hydroxy ketone, an enol and a member of cyclopropanes.
The molecule <smiles>S(=O)(=O)(N1CCN(C(=O)C=2C=3C(N=C(O)C2)=CC=CC3)CC1)C=4C(=C(C=C(C4C)C)C)C</smiles> is 4-[4-(2,3,5,6-Tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-quinolin-2-one. It has the role of anticoronaviral agent. It is also related to or classified as quinolines.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@]23[C@H]([C@]1(C)C/C=C(/C)\\C=C)C[C@H](C=C2[C@H](O[C@H]3OC(=O)C)OC(=O)C)OC(=O)CC(C)C)O)OC(=O)C</smiles> is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid and an organic heterotricyclic compound.
The molecule <smiles>C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-phenylacetyl-L-glutamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N(2)-phenylacetyl-L-glutamine.
The molecule <smiles>COC1=C(C=C2C=C(NC2=C1)C(=O)N3C=CC4=C5C=C(NC5=C(C=C43)O)C(=O)N6CCC7=C8C=C(NC8=C(C(=C76)O)OC)C(=O)SC)O</smiles> is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a pyrroloindole, a thioester, an aromatic ether, an aromatic amide and a polyphenol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is hexacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 26:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a hexacosane.
The molecule <smiles>NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> is A scyllo-inositol phosphate having the phosphate at the 4-position and a guanidino group in place of the hydroxyl at position 1. It is a conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate(1-). It is also related to or classified as scyllo-inositol phosphate.
The molecule <smiles>CC12CCCCC1C(=O)OC2=O</smiles> is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methylhexahydrophthalic acid. It has a role as an allergen and a curing agent. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.
The molecule <smiles>C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H](O2)[C@@H]([C@H]5O)O)CO)CO)CO)O)O)O</smiles> is a cyclic oligosaccharide comprising a ring of D-glucose units linked by alpha-(1->4) glycosidic bonds. It is a cyclic oligosaccharide and a maltodextrin.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino octasaccharide consisting of a linear hexasaccharide comprising beta-D-galactose, N-acetyl-beta-D-galactosamine and beta-D-galactose residues, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino octasaccharide.
The molecule <smiles>C([C@@H]1[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]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)O)O)O)O)O)O)O</smiles> is a glucotetrose consisting of alpha-maltotriose with a further alpha-D-glucose unit linked to O-6 of the glucose residue at the non-reducing end. It derives from an alpha-maltotriose.
The molecule <smiles>C1=CC(=C(C(=C1)C(=O)O)O)/C=C/C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-carboxybenzylidene group at the 3-position. It derives from a pyruvic acid.
The molecule <smiles>COC1=CC2=C(C=C1)N(C(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a cyclic hydroxamic acid that is DIMBOA attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has a role as a plant metabolite. It is a cyclic hydroxamic acid, a benzoxazine and a beta-D-glucoside. It derives from a DIMBOA.
The molecule <smiles>C[C@H](CC/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholesta-4,24-dien-26-oic acid. It is a conjugate acid of a 3-oxocholesta-4,24-dien-26-oyl-CoA(4-).
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC(=C4)F)=O)[O-])[C@@H](O)[C@H]3O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 3-fluorobenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 3-fluorobenzoate. Its functional parent is adenosine 5'-monophosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)CCC(=O)C2=C(C(=C(C3=C2OC4=CC=CC=C4C3=O)O)CC5=CC=CC=C5O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. It is isolated from the roots of Uvaria acuminata and exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a member of phenols and a member of dihydrochalcones.
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid glycine conjugate having hyocholic acid as the bile acid component. It has a role as a human metabolite. It derives from a hyocholic acid. It is a conjugate acid of a glycohyocholate.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups. It has the role of antioxidant. It has the role of metabolite. It is also related to or classified as rutinoside . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as disaccharide derivative, quercetin O-glucoside.
The molecule <smiles>CC(C1=CC=C(C2=CC=CC=C21)C3CCCCC3)C(=O)O</smiles> is a member of the class of naphthalenes that is propionic acid in which one of the alpha-hydrogens is replaced by a 4-cyclohexyl-1-naphthyl group. It is a monocarboxylic acid and a member of naphthalenes. It derives from a propionic acid.
The molecule <smiles>C(CCC(=O)O)CCN=C(N)N</smiles> is a member of the class of guanidines that consists of hexanoic acid substituted by a guanidino group at position 6. It has a role as a metabolite.
The molecule <smiles>CNCCCCC(C(=O)O)N</smiles> is a lysine derivative that is lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(CCC=C(C1)[C@H]2CCC(=CC2)C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting forom the deprotonation of the caroxy group of zealexin A1. The major speciess at pH 7.3. It has a role as a phytoalexin. It is a conjugate base of a zealexin A1.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is pentanoyl. A synthetic modification of the natural ganglioside GM2.
The molecule <smiles>O1C(C=2C=C([N+]([O-])=O)C=CC2)=CC=C1/C=C(\NC(=O)C3=CC=C(C=C3)C)/C(=O)NCCCN(C)C</smiles> is CID 2131972. It has the role of anticoronaviral agent. It is also related to or classified as N-acylglycine .
The molecule <smiles>C(CS(=O)[O-])N</smiles> is an organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid group of hypotaurine. It is a conjugate base of a hypotaurine and a hypotaurine zwitterion.
The molecule <smiles>[S-]/C(=N\OS([O-])(=O)=O)/CC=C</smiles> is (Z)-N-(sulfonatooxy)prop-2-enimidothioate. Its functional parent is sinigrin(1-). It is also related to or classified as (Z)-N-(sulfonatooxy)alkenimidothioate . It is also related to or classified as imidothioate .
The molecule <smiles>CCC(C)CC(C)/C=C(\\C)/C=C/C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)[C@@H]4[C@H](CC=CC4=O)C</smiles> is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 6-methyl-2-oxocyclohex-3-en-1-yl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone and an organic heterotricyclic compound.
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C</smiles> is a L-leucine derivative obtained by the substitution of a t-butoxycarbonyl group on the nitrogen atom. It is a carbamate ester and a L-leucine derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)N)O)CO)CO)O)O</smiles> is a chitobiose consisting of D-glucosamine having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate base of a N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium(1+).
The molecule <smiles>C(C(=O)[C@H]([C@@H](C(=O)C(=O)[O-])O)O)O</smiles> is conjugate base of 2,5-didehydro-D-gluconic acid. It derives from a D-gluconate. It is a conjugate base of a 2,5-didehydro-D-gluconic acid.
The molecule <smiles>ClCC(=O)N1N=C(CC1C=2C=C(OC)C(OC)=CC2)C=3SC=CC3</smiles> is 2-Chloro-1-[5-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one. It has the role of anticoronaviral agent. It is also related to or classified as dimethoxybenzene.
The molecule <smiles>O=C1C2=C(O)C3=C(O[C@@H]4OC([C@H](OC)[C@@H]([C@@H]4O)O)CO)C=C(OC)C=C3C=C2OC(=C1)C</smiles> is Rubrofusarin-6-O-beta-(4-O-methylglucopyranoside). It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C</smiles> is a glyco-amino acid compound consisting of an N-acetyl-alpha-D-muramoyl group attached to L-alanine via an amide linkage. It has a role as a mouse metabolite. It is a conjugate acid of a N-acetyl-alpha-D-muramoyl-L-alaninate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a glycodihydroceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose.
The molecule <smiles>CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CS(=O)(=O)O</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of alachlor. It has a role as a marine xenobiotic metabolite. It is an organosulfonic acid, an ether and an aromatic amide.
The molecule <smiles>Cc1ccc2cc(C)ccc2c1</smiles> is A dimethylnaphthalene carrying methyl groups at positions 2 and 6. It has the role of environmental contaminant. It is also related to or classified as dimethylnaphthalene.
The molecule <smiles>CCN=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NCC)N)N</smiles> is a substituted diphenylfuran in which two N-ethylamidino substituents are located at the two para-positions on the phenyl rings. It is a carboxamidine and a substituted diphenylfuran. It derives from a hydride of a 2,5-diphenylfuran.
The molecule <smiles>CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=CC(=[N+](C)C)C=C4OC5=C3C=CC(=C5)N(C)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.