mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H]C(=C([H])c1ccc(cc1)N(C)C)C1=CC(C=C(C)O1)=C(C#N)C#N</smiles> is 4-(dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran. It has the role of fluorochrome. It is also related to or classified as dinitrile .
The molecule <smiles>NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]22NC(=N)N[C@@H]12</smiles> is an alkaloid isolated from the marine dinoflagellates and cyanobacteria that causes paralytic shellfish poisoning. It has the role of toxin. It has the role of sodium channel blocker. It has the role of neurotoxin. It has the role of marine metabolite. It has the role of cyanotoxin. It is also related to or classified as paralytic shellfish toxin .   It is also related to or classified as alkaloid .  It is also related to or classified as ketone hydrate . It is also related to or classified as carbamate ester, pyrrolopurine, guanidines.
The molecule <smiles>C[C@@H](CCC[C@@H](C)CCC/C(=C/COP(=O)([O-])[O-])/C)CCCC(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of phytyl phosphate. It is a conjugate base of a phytyl phosphate.
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)CCC3=CC=CC=C3</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-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>COC1=CC2=[NH+]C=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl</smiles> is a quinolinium ion obtained by protonation of the quinoline nitrogen of lenvatinib. It is a conjugate acid of a lenvatinib.
The molecule <smiles>O(CC)C(=O)/C=C\C(O)=O</smiles> is Ethyl hydrogen fumarate. It is also related to or classified as fatty acid ester .
The molecule <smiles>N1C(N2[C@@]3([C@]([C@@H]1COC(N)=O)(NC(N3)=N)[H])C(CC2)(O)O)=N.CC(=O)O.CC(=O)O</smiles> is an acetate salt that is the diacetate of the toxic alkaloid saxitoxin. It is also related to or classified as acetate salt.
The molecule <smiles>CC1=NN(C(=O)C1=CNC2=CC=C(C=C2)S(=O)(=O)NC3=CC(=NC(=N3)OC)OC)C4=CC=CC=C4</smiles> is N-(2,6-dimethoxy-4-pyrimidinyl)-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methylamino]benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(8S,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]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O</smiles> is an oxysterol that is cholesterol substituted by hydroxy groups at positions 20 and 22 (the 20R,22R-stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a 20-hydroxy steroid, a 22-hydroxy steroid, a 3beta-sterol, a cholestanoid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)C=C[C@@H]4O)[C@@H]5[C@@H](O)CCC([C@@H]5C2)=O)C</smiles> is 5'-hydroxy-6'-ene-epicoccin G. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is an organic molecular entity and a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.
The molecule <smiles>S(CC1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O)C</smiles> is 5-Methylthioribose 1-phosphate. It is a conjugate acid of 5-(methylthio)ribose 1-phosphate(2-). It is also related to or classified as pentose .
The molecule <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@H]1OP(O)(=O)[O-])[NH3+])O)O)CO</smiles> is A zwitterion resulting from the transfer of a proton from the phosphate group to the amino group of alpha-D-galactosamine 1-phosphate. It is a conjugate acid of alpha-D-galactosamine 1-phosphate(1-). It is also related to or classified as zwitterion .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(4R,7S,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]-3-(3-fluorophenyl)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(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N1(C2=CC(=CC=C2)[N+](=O)[O-])N=C(/C(=C/C3=CC=C(C=C3)C(=O)O)/C1=O)C=4C=CC=CC4</smiles> is 4-[(Z)-[1-(3-Nitrophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid. It has the role of anticoronaviral agent. It is also related to or classified as C-nitro compound.
The molecule <smiles>C1C[C@@H](N=C1)C(=O)O</smiles> is a 1-pyrroline-5-carboxylic acid in which the chiral centre has R configuration. It is a conjugate acid of a (R)-1-pyrroline-5-carboxylate. It is an enantiomer of a (S)-1-pyrroline-5-carboxylic acid.
The molecule <smiles>NC(=O)N\C=C/C(=O)OO</smiles> is the peracid of ureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. Its functional parent is acrylic acid. It is also related to or classified as ureas, peroxy acid.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. 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)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,9R)-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]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 2-, 5- and 6-positions. It has a role as a plant metabolite. It derives from a myo-inositol.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)[NH3+])OP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion resulting from the deprotonation of the phosphate group of alpha-D-galactosamine 1-phosphate zwitterion. The major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@H](OC)[C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2N</smiles> is a naphthylamine that is naphthalene substituted by an amino group at position 1. It has a role as a human xenobiotic metabolite.
The molecule <smiles>CC1C(OCCN1)C2=CC=CC=C2</smiles> is a member of the class of morpholines that is morpholine substituted with a phenyl group at position 2 and a methyl group at position 3. It has a role as a metabolite and a sympathomimetic agent. It derives from a morpholine.
The molecule <smiles>[C@@]123O[C@@](CC1)(C[C@@H](O2)[C@H]4O[C@@]([C@H]([C@H]5O[C@]6(CCC[C@@H]([C@H](C(O[C@@H]7[C@@H]([C@@H]([C@]8(OCC[C@H]([C@H]8O)C)O)O[C@@]7(C=CC(=C[C@@H](C[C@@]9(O[C@@H]3CC9)C)C)C)[H])O)=O)C)O6)CC5)O)(CC4=O)C)C</smiles> is A cyclic polyether isolated from the toxic dinoflagellate Dinophysis acuta. It has the role of toxin. It is also related to or classified as polyether .
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)CC3=NC=CS3)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-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>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO</smiles> is 4,4,4-trifluoro-N-[[(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]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCOC(=O)C1=CC=C(C=C1)N.CCCCOC(=O)C1=CC=C(C=C1)N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is an organoammonium salt resulting from the formal reaction of butamben with 0.5 mol eq. of picric acid. It has a role as a local anaesthetic. It contains a picrate anion, a butamben and a butamben(1+).
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=CC=CC=C3OC</smiles> is 2-methoxy-N-[(4S,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-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>N1(C(C(=O)C2=C1C=CC(C(=O)N)=C2)=O)CC=3C=C4C=CC=CC4=CC3</smiles> is 1-(2-Naphthylmethyl)-2,3-dioxo-indoline-5-carboxamide. It has the role of anticoronaviral agent. It is also related to or classified as indolecarboxamide.
The molecule <smiles>CC1=C(C(=CC=C1)C)N([C@@H](C)C(=O)OC)C(=O)C2=CC=CO2</smiles> is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate that has S configuration. It is a methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate and a L-alanine derivative. It is an enantiomer of a (R)-furalaxyl.
The molecule <smiles>O[C@H](C/C=C\CCC(O)=O)/C=C/C=C/C=C/[C@@H](O)C/C=C\C/C=C\CC</smiles> is 7R-Maresin 1. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C(C(NCCC(NCCSC(=O)CC(=O)/C=C/C4=CC=C(C(=C4)OC)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A feruloylacetyl-CoA in which the double bond of the feruloyl group has trans configuration. It is also related to or classified as feruloylacetyl-CoA .
The molecule <smiles>COc1cc2oc3cc(O)cc(O)c3c(=O)c2cc1O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7 and a methoxy group at position 6. It has the role of plant metabolite. It is also related to or classified as polyphenol, aromatic ether, xanthones.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-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-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N1(C=2C=CC(=CC2)F)N=C(C=3C=CC=CC3)/C(=C/C4=CC=C(C=C4)C(=O)O)/C1=O</smiles> is 4-[(Z)-[1-(4-Fluorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid. It has the role of anticoronaviral agent. It is also related to or classified as benzoic acids.
The molecule <smiles>COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O.Br</smiles> is a hydrobromide obtained by reaction of NAN 190 with one equivalent of hydrobromic acid. It has a role as a serotonergic antagonist. It contains a NAN 190(1+).
The molecule <smiles>CCOC(=O)N1CCN(CC1)CC(=O)NC2=C(NC3=C2C=C(C=C3)Cl)C(=O)OC</smiles> is 5-chloro-3-[[2-(4-ethoxycarbonyl-1-piperazinyl)-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)CCO</smiles> is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 20. It has a role as a human metabolite and a mouse metabolite. It is a hydroxy monocarboxylic acid and a HETE. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid. It is a conjugate acid of a 20-HETE(1-).
The molecule <smiles>OC1=C(NCCCN)C=C(C(O)=O)C=C1</smiles> is A monohydroxybenzoic acid that is 3-amino-4-hydroxybenzoic acid in which one of the hydrogens attached to the amino group has been replaced by a 3-aminopropyl group. Derivative of aminohydroxybenzoic acid, a novel and abundant metabolite found in Acinetobacter baylyi ADP1 grown on quinate carbon source. It has the role of bacterial metabolite. Its functional parent is 3-amino-4-hydroxybenzoic acid. It is also related to or classified as monohydroxybenzoic acid, primary amino compound, secondary amino compound.
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-14479. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC2=C(C=C1C(=O)O)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O.C1=CC2=C(C=C1C(=O)O)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O</smiles> is a commercially available mixture of 5-carboxyfluorescein and 6-carboxyfluorescein isomers. A fluorescent dye, it is commonly used as a tracer agent. It has a role as a tracer and a fluorescent dye. It contains a 5-carboxyfluorescein and a 6-carboxyfluorescein.
The molecule <smiles>C(/C=C\N)(=O)OO</smiles> is the peracid of (Z)-3-aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. Its functional parent is acrylic acid. It is also related to or classified as enamine . It is also related to or classified as peroxy acid.
The molecule <smiles>Cc1cccc(c1)C(O)=O</smiles> is A methylbenzoic acid carrying a methyl substituent at position 3. It has the role of human xenobiotic metabolite. It is a conjugate acid of m-toluate. It is also related to or classified as methylbenzoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 and C-2 is stearoyl. It derives from an octadecanoic acid. It is a conjugate base of a 1,2-distearoylphosphatidylethanolaminium. It is a tautomer of a 1,2-distearoylphosphatidylethanolamine zwitterion.
The molecule <smiles>N1(CC2=C(CC1)NC=3C=CC(=CC23)F)CCCC4=CN=CC=C4</smiles> is A beta-carboline that is 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole which is substituted by a 3-(pyridin-3-yl)propyl group at position 2 and a fluoro group at position 8. It has the role of dopamine receptor D2 antagonist. It has the role of antipsychotic agent.   It is also related to or classified as monofluorobenzenes . It is also related to or classified as pyridines, beta-carbolines.
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)CC3CCCCC3</smiles> is N-[(4S,7S,8S)-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]acetamide. 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[N+](=O)[O-])[N+](=O)[O-])NCCCCCC(=O)O</smiles> is a C-nitro compound comprising hexanoic acid with a (2,4-dinitrophenyl)amino substituent at position C-6. It derives from a 6-aminohexanoic acid.
The molecule <smiles>C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCC[NH+]4CCN(CC4)C5=NC=CC=N5</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 a tandospirone.
The molecule <smiles>COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-trans-feruloyl-CoA. Major structure at pH 7.3. It is also related to or classified as feruloyl-CoA(4-) .
The molecule <smiles>COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1</smiles> is A para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as catechols . It is also related to or classified as dimethoxybenzene, para-terphenyl.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3CC3)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-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]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OP(=O)([O-])[O]</smiles> is an inorganic radical anion, a phosphate ion and a monovalent inorganic anion. It is a conjugate acid of a tetraoxidophosphate(.2-).
The molecule <smiles>CS(=O)CCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of any omega-[(methylsulfinyl)alkyl]glucosinolic acid. It is a conjugate base of an omega-[(methylsulfinyl)alkyl]glucosinolic acid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C(C(NCCC(NCCSC(=O)/C=C/C4=C(C=C(C(=C4)OC)O)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is trans-6-hydroxyferuloyl-CoA(4-). Its functional parent is trans-feruloyl-CoA(4-). It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl</smiles> is an aromatic amide that is 2-choro-N-(2,6-diethylphenyl)acetamide in which the amide nitrogen has been replaced by a butoxymethyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an aromatic amide, an organochlorine compound and a tertiary carboxamide. It derives from a N-phenylacetamide.
The molecule <smiles>COC1=C(C=C(C=C1)NC(=O)C2=CC3=C(S2)C4=CC=CC=C4N=C3Cl)OC</smiles> is 4-chloro-N-(3,4-dimethoxyphenyl)-2-thieno[3,2-c]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@H]1[C@@H]([C@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C=CC=N2)O)CC3=CC=CC=C3)OC(=O)C(C)C</smiles> is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-pyridine-2-yl)carbonyl]amino group at position 3 and an isobutyryloxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactone, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.
The molecule <smiles>C[S+](C)C</smiles> is A sulfonium compound in which the substituents on sulfur are three methyl groups. It is found in the midgut gland of the sea hare, Aplysia brasiliana, and exhibits probable ability to inhibit cholinergic responses. It has the role of animal metabolite. It is also related to or classified as sulfonium compound.
The molecule <smiles>COc1cc(C=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of feruloylacetic acid. It is a conjugate acid of trans-feruloylacetyl-CoA(4-). It is a conjugate acid of feruloylacetyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC=C2)OC(C3=CC=CC=C3)C(F)(F)F</smiles> is phosphoric acid (3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) ester. It is also related to or classified as aryl phosphate.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O</smiles> is taurohyocholic acid. Its functional parent is cholic acid. It is a conjugate acid of taurohyocholate. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 6alpha-hydroxy steroid, amino sulfonic acid.
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-[[(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]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=[N+](C2=CC=CC=C2C(=C1O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)[O-]</smiles> is an A-type aurachin that is quinoline N-oxide which is substituted by a methyl group at position 2, a hydroxy group at position 3, and a triprenyl group at position 4. It has a role as a bacterial metabolite. It is an A-type aurachin, a quinoline N-oxide, an olefinic compound and a heteroaryl hydroxy compound.
The molecule <smiles>S(C12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)O)CCC)=O)C45C(=O)C6=C(C(O)=CC=C6)C([C@@]4(O)[C@H](O[C@@H](C5)CC(=O)O)CCC)=O</smiles> is Frenolicin G. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>N1(C(C(=O)C=2C1=C(Br)C=CC2)=O)CC=3SC=4C=CC=CC4C3</smiles> is 1-Benzo[b]thiophen-2-ylmethyl-7-bromo-1H-indole-2,3-dione. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>C1CCC2=C(N=C3C(=C2C1)C4=C(S3)C(=S)N=CN4)N5CCOCC5</smiles> is LSM-17286. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)O)OC)C</smiles> is a tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It derives from a (R)-reticuline. It is an enantiomer of a (S)-tembetarine.
The molecule <smiles>COc1cc(C=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of feruloylacetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
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)CN3CCOCC3</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-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>O=C1C2=C(C(O)=C3C(=O)[C@]4(O)C(=O)C(C(=O)C)C([C@H]([C@@]4(CC3=C2C)O)OC5OC(C(OC6OC(C(OC(=O)/C(=C\C(CCC)C)/C)C(C6)(O)C)C)CC5)C)=O)C(=O)C=C1OC</smiles> is DMI-2.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.