mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>N12C([C@@H](NC([C@@]1(CCC2)[H])=O)C[C@]3(C(NC4=C3C=CC5=C4C=CC(O5)(C)C)=O)C(C=C)(C)C)=O</smiles> is A notoamide that is 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indol-2(3H)-one which is substituted at position 3 by 3-methylbut-1-en-3-yl and [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl groups (the all-S stereoisomer). Isolated from a mussel-derived Aspergillus species. It has the role of mycotoxin. It has the role of antifouling biocide. It has the role of Aspergillus metabolite.   It is also related to or classified as dipeptide . It is also related to or classified as notoamide, organic heterotricyclic compound, pyrrolopyrazine, indole alkaloid.
The molecule <smiles>CCCCCCCCCCCC[C@H]([C@H]([C@H](CO)[NH3+])O)O</smiles> is a cationic sphingoid that is the conjugate acid of C16 phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C16 phytosphingosine.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4S,7R,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. 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)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-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>N12C([C@@H](NC([C@@]1(CCC2)[H])=O)CC3=C(NC4=C3C=CC5=C4C=CC(O5)(C)C)C(C=C)(C)C)=O</smiles> is A pyranoindole that is notoamide S in which the phenolic hydrosy group at position 6 of the indole moiety has formal addition to the 3-methylbut-2-en-1-yl group at postion 7 of the indole moiety to give the corresponding 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indole derivative. Isolated from a mussel-derived Aspergillus species. It has the role of mycotoxin. Its functional parent is notoamide S.   It is also related to or classified as dipeptide . It is also related to or classified as notoamide, pyranoindole, pyrrolopyrazine.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C</smiles> is a hydroxycalciol that is vitamin D2 in which the hydrogen at position 25 has been replaced by a hydroxy group. It has a role as a bone density conservation agent, a nutraceutical and a human xenobiotic metabolite. It is a hydroxycalciol, a seco-ergostane and a vitamin D. It derives from a vitamin D2.
The molecule <smiles>Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1</smiles> is an ellagitannin isolated from the dried flower buds of Eugenia caryophyllata. It exhibits alpha-glucosidase inhibitory activity and antiviral activity against acyclovir and phosphonoacetic acid (PAA)-resistant herpes simplex virus type 1 (HSV-1) as well as the wild-type HSV-1. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of anti-HSV-1 agent. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. Its functional parent is gallic acid. It is a conjugate acid of tellimagrandin II(2-). It is also related to or classified as beta-D-glucoside .  It is also related to or classified as lactone . It is also related to or classified as ellagitannin, gallate ester.
The molecule <smiles>N12C([C@@H](NC([C@@]1(CCC2)[H])=O)CC3=C(NC4=C3C=CC(=C4CC=C(C)C)O)C(C=C)(C)C)=O</smiles> is A notoamide that is 2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-en-1-yl)-1H-indol-6-ol which has been substituted at position 3 by a [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group.  Isolated from a mussel-derived Aspergillus species. The precursor of notoamide E. It has the role of mycotoxin.  It is also related to or classified as dipeptide . It is also related to or classified as notoamide, pyrrolopyrazine, hydroxyindoles.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is A mannosylated ceramide phosphoinositol compound having a hexacosanyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long chain base, and hydroxylation at C-2 of the very long chain fatty acid. Its functional parent is Ins-1-P-Cer(t18:0/2-OH-26:0). It is also related to or classified as Man-1-6-Ins-1-P-Cer(t20:0) .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)NC(=O)[C@H](CS)N)O)O)O</smiles> is a 2-deoxy-alpha-D-glucoside having an L-cysteinylamino group at the 2-position and an inosityl group attached at the 1-position. It derives from a myo-inositol. It is a conjugate base of a 1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-alpha-D-glucopyranoside.
The molecule <smiles>O=C1C=C(O)C2=C(O)C3=C(O)C=C(OC3=CC2=C1)CO</smiles> is Parasperone A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N12C([C@@H](NC([C@@]1(CCC2)[H])=O)CC3=C(NC4=C3C=CC(=C4)O)C(C=C)(C)C)=O</smiles> is 6-hydroxydeoxybrevianamide E.   It is also related to or classified as dipeptide . It is also related to or classified as indoles, indole alkaloid, pyrrolopyrazine.
The molecule <smiles>CCCCCCC(=O)[O-]</smiles> is a medium-chain fatty acid anion that is the conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a heptanoic acid.
The molecule <smiles>CCOC(=O)C1=CC(=NC2=C1C(=NO2)C)C3=CC=CS3</smiles> is 3-methyl-6-thiophen-2-yl-4-isoxazolo[5,4-b]pyridinecarboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC(C=2C(=CC=CC2)O)=O)O)O)O)CO</smiles> is A D-glucosyl salicylate in which the glucosyl moiety has beta-configuration at the anomeric centre. A transferrin binding compound used in research for cancer therapy. It is also related to or classified as D-glucosyl salicylate . It is also related to or classified as beta-D-glucoside .
The molecule <smiles>C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)O</smiles> is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with cyclohexanol. It is a metabolite of the commonly used plasticiser dicyclohexyl phthalate. It has a role as a xenobiotic metabolite. It derives from a cyclohexanol.
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)CC3=C(C=CC(=C3)F)F</smiles> is N-[(5S,6S,9S)-8-[(2,5-difluorophenyl)methyl]-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>OC[C@@H](O)CC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid which is substituted at positions 4 and 5 by hydroxy groups (the 4S-enantiomer). Its functional parent is D-arabinonic acid. It is a conjugate acid of 2-dehydro-3-deoxy-D-arabinonate.   It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as ketoaldonic acid, pentonic acid, 4-hydroxy monocarboxylic acid, 5-hydroxy monocarboxylic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3</smiles> is 2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-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>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(O)[O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as purine ribonucleotide.
The molecule <smiles>CCCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine with an acyl group that is lauroyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoylglycinate.
The molecule <smiles>C1CCN(C1)C(=O)C2=CC(=C3C=CC(=O)C=C3)ON2</smiles> is 4-[3-[oxo(1-pyrrolidinyl)methyl]-2H-isoxazol-5-ylidene]-1-cyclohexa-2,5-dienone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1(=C(NC2=C1C=CC=C2)C(C=C)(C)C)CC=3CN4C(=C([NH+]3)O)CCC4</smiles> is A member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (1-hydroxy-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-3-yl)methyl group at position 3. It is also related to or classified as indoles, organic cation, organic hydroxy compound, pyrrolopyrazine.
The molecule <smiles>CCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is heptadecanoic acid (margaric acid) substituted by a hydroxy group at position 2. It derives from a heptadecanoic acid.
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,8R)-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>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3</smiles> is N-[(5S,6R,9S)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@]12([C@@]([C@@]3(C[C@]1(CC3)[H])[H])(C(N(C2=O)CCCC[NH+]4CCN(CC4)C5=NC=CC=N5)=O)[H])[H]</smiles> is an ammonium ion resulting from the addition of a proton to the piperazine nitrogen which is attached to the alkyl chain. The major species at pH 7.3. It is a conjugate acid of tandospirone. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> is an inositol phosphophytoceramide(1-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is also related to or classified as inositol phosphophytoceramide(1-) .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate in which the glycosyl moiety is D-mannosyl and the polyprenyl group is di-trans,poly-cis-undecaprenyl. It is a polyprenyl glycosyl phosphate and a mannose phosphate. It is a conjugate acid of a D-mannosyl ditrans,polycis-undecaprenyl phosphate(1-).
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>[C@]12([C@@]([C@@]3(C[C@]1(CC3)[H])[H])(C(N(C2=O)CCCCN4CCN(CC4)C5=NC=CC=N5)=O)[H])[H]</smiles> is A dicarboximide that is (3aR,4S,7R,7aS)-hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione which is substituted by a 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl group at position 2. It is a potent and selective 5-HT1A receptor partial agonist (Ki = 27 nM). It has the role of antidepressant. It has the role of anxiolytic drug. It is also related to or classified as dicarboximide . It is also related to or classified as bridged compound, pyrimidines, N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)N)O</smiles> is a tripeptide composed of L-leucine, L-threonine and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-glutamine.
The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4(C3[C@@](C2=C1)([C@H](O)CC4)C)C)=O</smiles> is (1S,9R,12S,15R)-15-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(4R,7R,8R)-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>C(C(N1C2=CC=CC=C2SC3=C1C=CC=C3)=O)([N+]4(CCCC4)C)C.[Br-]</smiles> is an organic bromide salt of propyromazine. It is a muscarinic antagonist which has antispasmodic potential. It has the role of muscarinic antagonist. It has the role of antispasmodic drug. It is also related to or classified as quaternary ammonium salt, organic bromide salt.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)OC</smiles> is a monohydroxy-9,10-anthraquinone that is the tetrasaccharide derivative of physcion. Isolated from Cassia torosa, it exhibits inhibitory effect towards the release of leucotrienes. It has a role as a metabolite, a leukotriene antagonist and an anti-allergic agent. It is a tetrasaccharide derivative and a monohydroxyanthraquinone. It derives from a physcion.
The molecule <smiles>C[N+]1(C)CCC[C@H]1C(O)=O</smiles> is N,N-dimethyl-L-prolinium. Its functional parent is L-prolinium. It is a conjugate acid of L-proline betaine. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>COC1=CC(=O)C2=C(C1=O)CCC3=CC=CC=C3O2</smiles> is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a methoxy group at position 2. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal and cytotoxic activities. It has a role as a metabolite, an antifungal agent, an antimalarial and an antimycobacterial drug. It is an aromatic ether, a dibenzooxepine and a member of p-quinones.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having nineteen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O</smiles> is a 3beta-hydroxy steroid that is teasterone lacking the oxo substituent at position 6. It is a 3beta-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It derives from a teasterone. It derives from a hydride of a 5alpha-campestane.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having twenty prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>CC1=NC(=C(N=C1C(C)N(C2=CC=CC=C2)C(=O)C)C#N)C#N</smiles> is N-[1-(5,6-dicyano-3-methyl-2-pyrazinyl)ethyl]-N-phenylacetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)COP(=O)(O)O)O)O)O)O</smiles> is a glucosylglycerol phosphate consisting of sn-glycerol 3-phosphate having an alpha-D-glucosyl residue attached at position 2. It is a conjugate acid of a 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate(2-).
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)C</smiles> is N-[(4R,7S,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]-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(O)C[C@@H](OC)CCCCCCCCCCCCCCCCCCC</smiles> is 3-Methoxydocosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3</smiles> is a penicillinate anion that is the conjugate base of tazobactam, obtained by deprotonation of the carboxy group. It is a conjugate base of a tazobactam.
The molecule <smiles>CC1=C(C(NC(=S)N1C)C2=CC=CC=C2)C(=O)OC(C)C</smiles> is 3,4-dimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylic acid propan-2-yl ester. It is also related to or classified as isopropyl ester . It is also related to or classified as pyrimidinethione.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8S)-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]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C12=CC=C(C=C1C=CC(=C2)C(C)C)C(C)C</smiles> is A member of the class of napthalenes that is naphthalene which is substituted by an isopropyl group at positions 2 and 6. It is a plant growth regulator which inhibits the sprouting of potatoes during storage. It has the role of agrochemical. It has the role of plant growth retardant. It is also related to or classified as naphthalenes.
The molecule <smiles>CC(=C)CC(C(=O)C1(CO1)CO)NC(=O)[C@H](CO)NC(=O)CCCCC(C)(C)O</smiles> is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by N-(6-hydroxy-6-methylheptanoyl)-L-seryl-4-methylidenenorvalinyl group. It is a proteasome inhibitor isolated from Streptomyces. It has a role as a proteasome inhibitor, an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol and a monocarboxylic acid amide.
The molecule <smiles>C=CCN1C(=O)C2=C(NC1=S)SC3=C2CCCC3</smiles> is 3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C=1(C=C(C=NC1CNC(C=2C(=C(C(=C(C2F)F)OC)F)F)=O)C(F)(F)F)Cl</smiles> is A benzamide resulting from the formal condensation of the carboxy group of 2,3,5,6-tetrafluoro-4-methoxybenzoic acid with the amino group of 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine. It is a benzamide fungicide, synthesized by Shandong Sino-Agri United Biotechnology Co., Ltd (China). Used for the control of cucumber and grape downy mildew, phytophthora capsici, litchi downy blight, potato late blight, rice sheath blight, and cotton rhizoctonia solani. It has the role of antifungal agrochemical.   It is also related to or classified as organofluorine compound . It is also related to or classified as monochloropyridine . It is also related to or classified as benzamides, monomethoxybenzene, benzamide fungicide.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having eighteen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>C1=CC(=C(C(=C1)O)N)C(=O)C[C@@H](C(=O)O)N</smiles> is a 3-hydroxykynurenine. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a tautomer of a 3-hydroxy-L-kynurenine zwitterion.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having twenty-two prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>CCOC(=O)C1=CC(=C(NC1=O)C)C(=O)NC(C)C2=CC=CC=C2</smiles> is 6-methyl-2-oxo-5-[oxo-(1-phenylethylamino)methyl]-1H-pyridine-3-carboxylic acid ethyl ester. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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 3-oxo-octacosanoyl-CoA (3-oxomontanoyl-CoA). It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a 3-oxo-octacosanoyl-CoA.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having sixteen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>CC1=NC2=C(C=C(S2)C3=CC=CC=C3)C(=O)N1N=CN(C)C</smiles> is N,N-dimethyl-N'-(2-methyl-4-oxo-6-phenyl-3-thieno[2,3-d]pyrimidinyl)methanimidamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=CC=CC2)C([O-])=O)CO</smiles> is A benzoate resulting from the removal of a proton from the carboxylic acid group of 2-(beta-D-glucopyranosyloxy)benzoic acid. It is also related to or classified as benzoates.