mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)O</smiles> is a 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol) in which the acyl group is specified as octadecanoyl (stearoyl). It is a conjugate acid of a 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule <smiles>CC(C)=CCc1cc(ccc1O)C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of 3-dimethylallyl-4-hydroxybenzoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monohydroxybenzoate.
The molecule <smiles>N12C(=[N+](C([C-](C1=O)C3=CC(=CC(=C3)Cl)Cl)=O)CC=4SC(=NC4)Cl)C(=CC=C2)C</smiles> is A pyridopyrimidine that is 9-methyl-2,4-dioxo-2H-pyrido[1,2-a]pyrimidine substituted at positions 1 and 3 by (2-chloro-1,3-thiazol-5-yl)methyl and 3,5-dichlorophenyl groups respectively. A mesoionic insecticide used for control of rice hoppers. It has the role of agrochemical. It is also related to or classified as dichlorobenzene .    It is also related to or classified as pyridopyrimidine . It is also related to or classified as organochlorine insecticide, iminium betaine, 1,3-thiazoles.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is N-[(5S,6R,9R)-8-(4-chlorophenyl)sulfonyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C([C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)=O)OP(=O)(O)O</smiles> is keto-D-tagatose 1,6-bisphosphate. Its functional parent is keto-D-tagatose. It is also related to or classified as D-tagatose 1,6-bisphosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CC([C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)O)O)O)O</smiles> is a UDP-amino sugar that is an intermediate in the biosynthesis of the tunicamycins. It has a role as a bacterial metabolite. It is an UDP-amino sugar and a member of uridines. It is a conjugate acid of an UDP-N-acetyltunicamine-uracil(2-).
The molecule <smiles>C(=O)(C1=C(C(=CC=C1)N(C(C2=CC=CC=C2)=O)C)F)NC3=C(C=C(C=C3Br)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F</smiles> is A benzamide obtained by formal condensation of the carboxy group of 3-[benzoyl(methyl)amino]-2-fluorobenzoic acid with the amino group of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline. An insecticide that exhibits high larvicidal activity against Spodoptera litura and is effective against pests with resistance to cyclodienes and fipronil. It has the role of insecticide. It has the role of agrochemical. It has the role of GABA antagonist.     It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzamides, bromobenzenes, organofluorine insecticide, (trifluoromethyl)benzenes.
The molecule <smiles>CC1=CC(=CC2=C1C(=CC(=O)O2)O)O</smiles> is a hydroxycoumarin that is 2H-chromen-2-one substituted by a hydroxy group at positions 4 and 7, and a methyl group at position 5. It has a role as an Aspergillus metabolite and a plant metabolite. It is a conjugate acid of a 4,7-dihydroxy-5-methylcoumarin(1-).
The molecule <smiles>[O-]C(=O)\C=C\C([O-])=O</smiles> is A C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-). It has the role of metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as butenedioate . It is also related to or classified as C4-dicarboxylate .
The molecule <smiles>CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CC[NH+](CC5)C</smiles> is an organic cation obtained via selective monoprotonation of the piperazine ring of GR 127935. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a GR 127935.
The molecule <smiles>CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/C=C/C</smiles> is an enoate ester obtained by formal condensation of the carboxy group of 3-methylacrylic acid with the phenolic hydroxy group of 2,4-dinitro-6-(octan-2-yl)phenol. It is a C-nitro compound and an enoate ester.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](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]1O</smiles> is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 3-position via an alpha-linkage and a galactosyl residue attached at the 4-position via a beta-linkage. It has the role of epitope. It has the role of antigen. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>COc1cc(O)c2c(c1)oc1ccc(OC)c(O)c1c2=O</smiles> is A member of the class of  xanthones that is  swertianin in which the hydroxy group at position 2 has been replaced by a methoxy group. It has the role of plant metabolite. Its functional parent is swertianin. It is also related to or classified as polyphenol, aromatic ether, xanthones.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC(C)C)C(=C2C)C=C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 12-ethyl-8-isobutyl-3-vinylbacteriochlorophyll d. It has the role of bacterial metabolite. It is a conjugate acid of 12-ethyl-8-isobutyl-3-vinylbacteriochlorophyllide d(1-). It is also related to or classified as monocarboxylic acid, chlorophyllide.
The molecule <smiles>CC1(CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC)O</smiles> is a dimeric naphthopyran with formula C32H30O12, isolated from several Aspergillus species. It has a role as an Aspergillus metabolite and a marine metabolite. It is a biaryl, a polyphenol, an aromatic ether, a cyclic hemiketal, an aromatic ketone, a cyclic ketone and a naphtho-gamma-pyrone.
The molecule <smiles>CC(C)CCCC(C)CCC(=O)[O-]</smiles> is a branched-chain saturated fatty acid anion that is nonanoate with methyl branches at C-4 and C-8. Major species at pH 7.3. It is a branched-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 4,8-dimethylnonanoic acid.
The molecule <smiles>C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O</smiles> is a triterpenoid saponin that is the glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and a plant metabolite. It is a glucosiduronic acid, a tricarboxylic acid, a pentacyclic triterpenoid, an enone and a triterpenoid saponin. It is a conjugate acid of a glycyrrhizinate(3-).
The molecule <smiles>CC[N+](C)(C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OCF)/C3=NSC(=N3)N)SC1)C(=O)[O-])CC(=O)N</smiles> is a fourth-generation cephalosporin antibiotic having (1E)-3-[(2-amino-2-oxoethyl)(ethyl)methylazaniumyl]prop-1-en-1-yl and {(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(fluoromethoxy)imino]acetyl}amino side groups located at positions 3 and 7 respectively. It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.
The molecule <smiles>O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O</smiles> is A prephenate(2-) obtained by deprotonation of both carboxy groups of (1s,4s)-prephenic acid; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as prephenate(2-) .
The molecule <smiles>C(C[N+](=O)[O-])CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a beta-D-glucoside having 3-nitropropyl as the anomeric alkyl group. It has a role as a phytotoxin. It is a C-nitro compound and a beta-D-glucoside. It derives from a beta-D-glucose.
The molecule <smiles>CCC(C(=O)O)C(=O)O</smiles> is a dicarboxylic acid obtained by substitution of one of the methylene hydrogens of malonic acid by an ethyl group. It has a role as a human metabolite. It derives from a malonic acid. It is a conjugate acid of an ethylmalonate and an ethylmalonate(2-).
The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[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)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CC(C)NC1=NC(=O)NC(=O)N1</smiles> is a dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-isopropyl substituent. It is a dihydroxy-1,3,5-triazine and a monoamino-1,3,5-triazine. It derives from an ammelide.
The molecule <smiles>[H]C(=O)CCCC(N)C(O)=O</smiles> is an alpha-amino acid consisting of lysine having an oxo group in place of the side-chain amino group. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>C=C1CCOC1=O</smiles> is a butan-4-olide having a methylene group at the 3-position. It has a role as a gastrointestinal drug and an anti-ulcer drug.
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]</smiles> is an amino acid betaine obtaine by exhaustive methylation of the alpha-amino group of L-tryptophan with concomitant deprotonation of the carboxy group. It has a role as a plant metabolite, a xenobiotic and a fungal metabolite. It is an amino-acid betaine, a L-tryptophan derivative and an indole alkaloid.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OCC1C(C(C(N2C=NC3=C(N)N=CN=C32)O1)O)OP(O)(O)=O)C(/C(=N/CC/C(=N/CCSC(CC(=O)O)=O)/O)/O)O.[Li]</smiles> is malonyl-CoA lithium salt. Its functional parent is coenzyme A. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA.
The molecule <smiles>O=C1N2C3=C(C=CC=C3)[C@]([C@H]2NC4=C1C=CC=C4)(O)C[C@@H]5NC(=O)[C@H](CC6=CC=C(O)C=C6)NC5=O</smiles> is Aspertryptanthrin A. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O)O)[O-]</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of cyanidin(1+). It is a conjugate base of a cyanidin cation.
The molecule <smiles>CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC</smiles> is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as caproyl (hexanoyl). It is a 2,3-diacyl-sn-glycerol and a hexanoate ester.
The molecule <smiles>C1Cc2cccc3cccc1c23</smiles> is A polycyclic aromatic hydrocarbon derived from naphthalene by the addition of an ethylene bridge connecting C-1 and C-8. It is also related to or classified as acenaphthenes.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)C=C[C@]34C</smiles> is an androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a human xenobiotic metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is 1-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)CO)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a triol, a pentacyclic triterpenoid and a cyclic terpene ketone.
The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O</smiles> is the acyclic form of L-rhamnose. It is also related to or classified as aldehyde . It is also related to or classified as L-rhamnose.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)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)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-mannopyranosyl and 2-acetamido-beta-D-glucopyranosyl residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc and a beta-D-GlcpNAc-(1->4)-beta-D-Manp.
The molecule <smiles>O=C1NC(=O)C=C1</smiles> is A cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. Its functional parent is maleic acid.  It is also related to or classified as dicarboximide . It is also related to or classified as maleimides.
The molecule <smiles>CNC(=N)NCCC[C@H]([NH3+])C([O-])=O</smiles> is the zwitterion obtained from N(omega)-methyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is also related to or classified as guanidines, amino-acid zwitterion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-O-acyl group is specified as arachidonoyl. It has a role as a metabolite. It derives from an arachidonic acid. It is a conjugate base of a 1-arachidonoyl-sn-glycerol 3-phosphate(2-).
The molecule <smiles>O=C(N[C@@H]([C@H](O)[C@@H](C(=O)O)C)C(C)C)/C=[N+](/OC)\[O-]</smiles> is Nitracidomycin A. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O</smiles> is a cyclohexenecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a shikimic acid. It is a conjugate acid of a 4-coumaroylshikimate.
The molecule <smiles>CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=C(C)C</smiles> is an enoate ester obtained by formal condensation of the carboxy group of 3,3-dimethylacrylic acid with the phenolic hydroxy group of dinoseb. It is a C-nitro compound and an enoate ester. It derives from a dinoseb.
The molecule <smiles>C1=CC(=CC=C1C(C(=O)O)O)O</smiles> is a 2-hydroxy carboxylic acid that is mandelic acid bearing a phenolic hydroxy substituent at position 4. It has a role as a metabolite. It is a 2-hydroxy carboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a 4-hydroxymandelate.
The molecule <smiles>S1C2=C(SC3=C1C(N(C3=O)C)=O)C(N(C2=O)C)=O</smiles> is an organonitrogen heterocyclic compound that is 1H,5H-[1,4]dithiino[2,3-c:5,6-c']dipyrrole-1,3,5,7(2H,6H)-tetrone substituted at positions 2 and 6 by methyl groups. It has the role of antifungal agrochemical. Its functional parent is maleimide. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound, organosulfur pesticide, dicarboximide fungicide.
The molecule <smiles>Oc1cc(cc(O)c1O)C([O-])=O</smiles> is A trihydroxybenzoate that is the conjugate base of gallic acid. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as trihydroxybenzoate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)[O-]</smiles> is a 3,3'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(3-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis-(3-oleoylglycero)-1-phosphate.
The molecule <smiles>C1=NC(=O)NC(=C1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N</smiles> is a beta-D-glucoside derived from formal condensation of the hydroxy group of 5-(hydroxymethyl)cytosine with the anomeric hydroxy group of D-glucopyranose. It is a beta-D-glucoside, a pyrimidone and an aminopyrimidine. It derives from a 5-(hydroxymethyl)cytosine.
The molecule <smiles>C(CC(=O)N[C@@H](CS[Se])C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is a glutathione derivative that is glutathione in which the hydrogen attached to the sulfur is replaced by a selenol group. It has a role as a metabolite and an Escherichia coli metabolite. It is a glutathione derivative and a thioselenide. It contains a selenol group. It is a conjugate acid of a glutathioselenol(1-).
The molecule <smiles>[Na+].C=1(S(NC=2C=CC=CC2C(=O)NCC([O-])=O)(=O)=O)C=CC(OC(C(C)(C)C)=O)=CC1.O.O.O.O</smiles> is Sivelestat sodium hydrate. Its functional parent is N-benzoylglycine. It is also related to or classified as N-acylglycine .
The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\\C)/C=C/C(=O)[C@@]3(C[C@H](CC3(C)C)O)C</smiles> is a epoxycarotenol that is capsanthin in which the 5,6-double bond has been epoxidised. It has a role as a plant metabolite. It is a carotenone and an epoxycarotenol. It derives from a capsanthin.
The molecule <smiles>c1ccc2scnc2c1</smiles> is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has the role of xenobiotic. It has the role of plant metabolite. It has the role of environmental contaminant. It is also related to or classified as benzothiazoles.
The molecule <smiles>O1C(O)(CC(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC=CC=C3</smiles> is 2,5-Dihydroxy-7-methoxy-8-methylflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino octasaccharide consisting of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide in which the mannose residue carries N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units through (1->3) and (1->6) linkages respectively. It is also related to or classified as amino octasaccharide.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])OS(=O)(=O)[O-]</smiles> is conjugate base of L-serine O-sulfate having the carboxylic acid and sulfate functions in anionic form and a protonated nitrogen. It is a conjugate base of a L-serine O-sulfate.
The molecule <smiles>C1COC(=O)[C@H]1NC(=O)/C=C/C2=CC=C(C=C2)O</smiles> is an N-acyl-L-homoserine lactone having 4-coumaroyl as the acyl substituent. It has a role as a signalling molecule and a metabolite.
The molecule <smiles>COC1=C(C=C(C=C1)/C=C/C(=O)O)O</smiles> is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring. It has a role as a metabolite, a biomarker and an antioxidant.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is adenosylcobalamin 5'-phosphate. Its functional parent is cobamamide. It is a conjugate acid of adenosylcobalamin 5'-phosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-]</smiles> is an anthocyanidin chloride that has pelargonidin as the cationic counterpart. It has a role as a phytoestrogen and a plant metabolite. It contains a pelargonidin.
The molecule <smiles>CC=1C=2C=C(C=CC2SC1C=3C=C(NS(C4=CC=CC=C4Cl)(=O)=O)N(C)N3)Cl</smiles> is ML-60218. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)[O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2'-3'-cGAMP; major species at pH 7.3. It derives from a Gp[2'-5']Ap[3'](3-). It is a conjugate base of a 2'-3'-cGAMP.
The molecule <smiles>[9Be]</smiles> is the stable isotope of beryllium with relative atomic mass 9.012182, 100 atom percent natural abundance and nuclear spin 3/2.
The molecule <smiles>NCc1[nH]cc(CCC(O)=O)c1CC(O)=O</smiles> is A dicarboxylic acid that is pyrole bearing aminomethyl, carboxymethyl and 2-carboxyethyl substituents at positions 2, 3 and 4 respectively. It has the role of metabolite. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of porphobilinogen(1-). It is also related to or classified as pyrroles, dicarboxylic acid, aralkylamino compound.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> is N-[(4S,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC.Cl</smiles> is a hydrochloride salt obtained by reaction of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide with one equivalent of hydrochloric acid. E-3810 is a dual VEGFR and FGFR inhibitor It has a role as an antineoplastic agent, a fibroblast growth factor receptor antagonist and a vascular endothelial growth factor receptor antagonist. It contains an E-3810(1+).
The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosylgalactose consisting of a beta-D-glucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->6) glycosidc bond. It is also related to or classified as glycosylgalactose.