mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> is N-[(5R,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)C(O)C(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C4O)C(O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(CO)C(O)C(O)C%10OC%11OC(CO)C(O)C(OC%12OC(CO)C(O)C(OC%13OC(CO)C(O)C(O)C%13OC%14OC(CO)C(O)C(O)C%14O)C%12O)C%11O)C3O)C(O)C2NC(=O)C)C1O)C</smiles> is A high-mannose oligosaccharide that is Glc(a1-3)Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc in which the initial (alpha-1->3)-D-glucosyl residue has been glycosylated at position 2 by an alpha-D-glucopyranosyl group. Its functional parent is Glc(a1-3)Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc. It is also related to or classified as high-mannose oligosaccharide, polysaccharide derivative.
The molecule <smiles>CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine that is L-carnitine having decanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-decanoylcarnitine and a saturated fatty acyl-L-carnitine.
The molecule <smiles>[H][C@@]1(CC[C@H](C)[C@@]([H])(O1)[C@@H](C)C(O)=O)C[C@@H]1C[C@@H](OC)[C@@H](C)[C@]2(O1)O[C@@](C)(C[C@H]2C)[C@@]1([H])CC[C@](C)(O1)[C@]1([H])O[C@]([H])(C[C@@H]1C)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C</smiles> is A polyether antibiotic which affects ion transport and ATPase activity in mitochondria. It is produced by Streptomyces hygroscopicus. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of bacterial metabolite. It has the role of potassium ionophore. It is also related to or classified as polycyclic ether.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4R,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>O=C(NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)C(O)C(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C4O)C(O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(CO)C(O)C(O)C%10OC%11OC(CO)C(O)C(OC%12OC(CO)C(O)C(OC%13OC(CO)C(O)C(O)C%13OC%14OC(CO)C(O)C(O)C%14O)C%12O)C%11O)C3O)C(O)C2NC(=O)C)C1O)C</smiles> is A polysaccharide consisting of alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the beta-D-Manp- residue is glycosylated at position 6 by an alpha-D-mannopyranosyl group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl groups. It is also related to or classified as Glc(alpha1->2)Glc(alpha1->3)Glc(alpha1->3)Man(alpha1->2)Man(alpha1->2)Man(alpha1->3)[Man(alpha1->2)Man(alpha1->3)[Man(alpha1->2)Man(alpha1->6)]Man(alpha1->6)]Man(beta1->4)GlcNAc(beta1->4)GlcNAc .
The molecule <smiles>CC1=NC[C@@H]([C@H](N1)C(=O)[O-])O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxyectoine. It is a conjugate base of a 5-hydroxyectoine.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-fluoro-N-[(5R,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. 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)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]C(=O)CC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of malonic acid. It has the role of mitochondrial respiratory-chain inhibitor. It has the role of human metabolite. It is also related to or classified as saturated dicarboxylic acid dianion(2-) .
The molecule <smiles>[O-][N+](=O)c1ccc(F)c(c1)[N+]([O-])=O</smiles> is the organofluorine compound that is benzene with a fluoro substituent at the 1-position and two nitro substituents in the 2- and 4-positions. It has the role of agrochemical. It has the role of allergen. It has the role of chromatographic reagent. It has the role of protein-sequencing agent. It has the role of EC 2.7.3.2 (creatine kinase) inhibitor. It has the role of spectrophotometric reagent.  It is also related to or classified as organofluorine compound . It is also related to or classified as C-nitro compound.
The molecule <smiles>C[As](=O)(C)[O-].[Na+]</smiles> is the organic sodium salt of dimethylarsinate. It has a role as a buffer and a herbicide. It contains a dimethylarsinate.
The molecule <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2)=O)=O)N3CC(CC(C3)C)C</smiles> is 5-(3,5-Dimethylpiperidin-1-yl)sulfonyl-1H-indole-2,3-dione. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O)CO)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A disaccharide consisting of beta-D-xylose and beta-D-glucose linked via a 1->2 glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is beta-D-xylose. It is also related to or classified as disaccharide .
The molecule <smiles>C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is a trinitrobenzene in which each of the nitro groups is meta- to the other two. It has a role as an explosive.
The molecule <smiles>O(C1=C(OC)C=C(C=C1OC)/C=N\NC(=O)CN2N=NC=3C2=CC=CC3)C</smiles> is 2-(1H-1,2,3-Benzotriazol-1-yl)-N'-(3,4,5-trimethoxybenzylidene)acetohydrazide. It has the role of anticoronaviral agent. It is also related to or classified as benzotriazoles.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C</smiles> is A deoxyallose that is beta-D-allopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen. It is also related to or classified as deoxyallose .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>[O-][N+](=O)c1cc(c(Cl)c(c1)[N+]([O-])=O)[N+]([O-])=O</smiles> is the C-nitro compound that is chlorobenzene with three nitro substituents in the 2-, 4- and 6-positions. It has the role of allergen. It has the role of epitope. It has the role of hapten. It has the role of explosive. It is also related to or classified as C-nitro compound, monochlorobenzenes.
The molecule <smiles>[O-]c1ccccc1</smiles> is A phenolate anion that is the conjugate base of phenol obtained by deprotonation of the OH group. It has the role of human xenobiotic metabolite. It is also related to or classified as phenolate anion.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO</smiles> is N-[[(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide that is an N-acetyl-alpha-D-glucosamine in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside.   It is also related to or classified as beta-D-glucoside . It is also related to or classified as acetamides, amino disaccharide, glycosylglucose derivative.
The molecule <smiles>CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C</smiles> is an N-acylsulfonamide resulting from the formal condensation of valdecoxib with propionic acid. It is a prodrug for valdecoxib. It has a role as a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and a prodrug. It is a member of isoxazoles and a N-sulfonylcarboxamide. It derives from a valdecoxib.
The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-17538. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>OC(=O)c1ccc2C(=O)OC(=O)c2c1</smiles> is A 2-benzofuran compound having oxo groups at the 1- and 3-positions and a carboxy substituent at the 5-position; the cyclic anhydride formed from the carboxy groups at the 1- and 2-positions of trimellitic acid. It has the role of allergen. It has the role of epitope. It has the role of hapten. Its functional parent is trimellitic acid. Its functional parent is phthalic anhydride. It is also related to or classified as dioxo monocarboxylic acid, cyclic dicarboxylic anhydride, 2-benzofurans.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4S,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. 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]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is an amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-D-glucosaminyl-(1->4)- beta-D-glucuronosyl moiety attached at position 3. It is also related to or classified as amino trisaccharide.
The molecule <smiles>CC1=C(C=CC(=C1)N2CCN(CC2)C)NC3=NC=C4CC(C5=C(C4=N3)N(N=C5C(=O)NC)C)(C)C</smiles> is an organic heterotricyclic compound that is N,1,4,4-tetramethyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide substituted by a [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]nitrilo group at position 8. It is an organic heterotricyclic compound, a N-methylpiperazine, an aminotoluene, a secondary carboxamide, a secondary amino compound and a tertiary amino compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)F</smiles> is N-[(4R,7S,8R)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-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>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O)[C@H]2O)C(=O)O</smiles> is A beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-D-GlcpNAc in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-D-GlcpNAc .
The molecule <smiles>[O-][N+](=O)c1ccc(SC#N)c(c1)[N+]([O-])=O</smiles> is A thiocyanate compound having a 2,4-dinitrophenyl group attached to the sulfur atom. It has the role of hapten. It has the role of tolerogen. It is also related to or classified as thiocyanates . It is also related to or classified as C-nitro compound.
The molecule <smiles>CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C</smiles> is a member of the class of benzazocines that is (5Z)-1,2,3,4-tetrahydro-1-benzazocine which is substituted by a 2-methylpropyl, N-{4-[(S)-(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}carboxamide and 4-(2-butoxyethoxy)phenyl groups at positions 1, 5 and 8, respectively. It is a potent chemokine 2 and 5 receptor antagonist currently in development for the treatment of liver fibrosis in adults with nonalcoholic steatohepatitis (NASH). It has a role as a chemokine receptor 5 antagonist, an anti-HIV agent, a chemokine receptor 2 antagonist, an antirheumatic drug and an anti-inflammatory agent. It is a diether, a member of imidazoles, a sulfoxide, an aromatic ether, a secondary carboxamide and a benzazocine.
The molecule <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2)=O)=O)N3C(CCCC3)C</smiles> is 5-(2-Methylpiperidin-1-yl)sulfonyl-1H-indole-2,3-dione. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three molecules of beta-D-glucopyranose joined in a linear sequence by (1->4) and (1->6) glycosidic linkages. It is also related to or classified as glucotriose.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O</smiles> is a beta-D-glucoside that is steviolmonoside in which the hydroxy group at position 2 of the glucoside moiety has been converted into its beta-D-glucoside. It has a role as a sweetening agent, a plant metabolite and an antitubercular agent. It is a beta-D-glucoside, an ent-kaurane diterpenoid, a monocarboxylic acid, a bridged compound, a diterpene glycoside and a tetracyclic diterpenoid. It derives from a steviolmonoside. It is a conjugate acid of a steviolbioside(1-).
The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)[C@H]2O)C=6N=C(NC(=O)C6N=C1)N</smiles> is 4'-guanylylkanamycin A(3+). Its functional parent is kanamycin A(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O)O)N</smiles> is a thioadenosine that is adenosine in which the hydroxy group at C-5' is replaced by a 3-aminopropyl group. It is a thioadenosine, an organic sulfide and a primary amino compound.
The molecule <smiles>C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(=O)CO</smiles> is 1-O-demethyl-6-deoxydoxorubicin. Its functional parent is doxorubicin. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .    It is also related to or classified as anthracycline . It is also related to or classified as p-quinones, deoxy hexoside, aminoglycoside.
The molecule <smiles>C(=O)(C[C@@H](O)[C@H](O)[C@H](O)CO)[O-]</smiles> is the conjugate base of 2-deoxy-D-gluconic acid; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a 2-deoxyribose triphosphate in which the triphosphate group is located at position 5. It derives from a 2-deoxy-D-ribose.
The molecule <smiles>C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of (6R)-5,10-methenyltetrahydrofolic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid anion and a tetrahydrofolate. It is a conjugate base of a (6R)-5,10-methenyltetrahydrofolic acid.
The molecule <smiles>CC(C)=CCC\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\COP([O-])([O-])=O</smiles> is dianion of undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as polyprenol phosphate anion, organophosphate oxoanion.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C=O)C</smiles> is a withanolide that is 22,26-epoxyergosta-1,4,24-triene-18-al substituted by oxo groups at positions 3 and 26. Isolated from a Formosan soft coral, Paraminabea acronocephala, it exhibits cytotoxic activity. It has a role as a coral metabolite, an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an ergostanoid, a withanolide, a delta-lactone, a 3-oxo-Delta(1),Delta(4)-steroid and a steroid aldehyde.
The molecule <smiles>C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. A natural product found in Parapiptadenia rigida. It has a role as a metabolite, an EC 3.2.1.1 (alpha-amylase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a catechin, a gallate ester and a polyphenol. It derives from a (-)-epicatechin and a gallic acid.
The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)C2)C(NC(=O)C(=C1)C)=O</smiles> is 4'-thymidylylkanamycin A(3+). Its functional parent is kanamycin A(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H][N-][H]</smiles> is azanide. It is a conjugate acid of hydridonitrate(2-). It is also related to or classified as nitrogen hydride, monovalent inorganic anion.
The molecule <smiles>N=1N(C(=CC1CN2N=C(N=N2)C(F)(F)F)C(=O)NC3=C(C=C(C=C3C)C#N)C(=O)NC)C=4N=CC=CC4Cl</smiles> is A carboxamide that is cyantraniliprole in which the bromine atom has been replaced by a [5-(trifluoromethyl)-2H-tetrazol-2-yl]methyl group. It has the role of ryanodine receptor agonist. It is also related to or classified as secondary carboxamide . It is also related to or classified as nitrile .    It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as pyrazole insecticide, pyridines, tetrazoles.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)O)C</smiles> is a C19-steroid that is testosterone in which the hydrogen at the 16alpha position has been replaced by a hydroxy group. It has a role as an androgen. It is a 3-oxo-Delta(4) steroid, a 16alpha-hydroxy steroid, a 17beta-hydroxy steroid, a C19-steroid, an androstanoid, a diol and a secondary alcohol. It derives from a testosterone.
The molecule <smiles>C1=C(C=NC(=O)N1)F</smiles> is 5-fluoro-1H-pyrimidin-2-one. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>C12=C(OC(C3=CC(=C(O)C=C3)O)=C(C1=O)[O-])C=C(OC)C=C2O</smiles> is major species at pH 7.3. It is also related to or classified as flavonol oxoanion .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O)NC(=O)C)O)CO)CO)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)O</smiles> is an amino nonasaccharide in which two alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino nonasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1CC2=CC=C(OCC=C=C)C=C2)=O)CC(C)C)C)CC3=CC=CC=C3)CC(C)C)C</smiles> is Pseudoxylallemycin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as oleoyl. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) and a phosphatidylglycerol 36:2(1-). It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O</smiles> is a triterpenoid saponin that is primulagenin A attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a diol and a trisaccharide derivative. It derives from a primulagenin A. It derives from a hydride of an oleanane.
The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A carboxylic ester resulting from the condensation of the carboxylic acid group of (+)-abscisic acid with the anomeric hydroxy group of  D-glucopyranose. Its functional parent is (+)-abscisic acid. Its functional parent is D-glucopyranose. It is also related to or classified as carboxylic ester . It is also related to or classified as D-glucoside .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide(1-) having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(t18:0/26:0).