mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@H]([C@@H](O)C)N)(=O)O</smiles> is the L-enantiomer of allothreonine. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as L-alpha-amino acid . It is also related to or classified as allothreonine .
The molecule <smiles>CC1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O</smiles> is A UDP-sugar in which the sugar component is rhamnose. It is a conjugate acid of UDP-rhamnose(2-). It is also related to or classified as UDP-sugar .
The molecule <smiles>OP(O)(O)=O.CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C</smiles> is disopyramide phosphate. Its functional parent is disopyramide. It is also related to or classified as organoammonium phosphate.
The molecule <smiles>CCCCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4C5=NN=N[N-]5)C(=O)[O-])Cl</smiles> is a monocarboxylic acid anion obtained from the deprotonation of the carboxy group and tetrazole NH group of zolasartan. Major microspecies at pH 7.3. It is a conjugate base of a zolasartan.
The molecule <smiles>OS(OC=1C=C2OC(C=C(C2=CC1)C)=O)(=O)=O</smiles> is A member of the class of coumarins that is umbelliferone sulfate which carries a methyl group at position 4. It is a metabolite of 4-methylumbelliferone. It has the role of human xenobiotic metabolite. Its functional parent is umbelliferone sulfate. Its functional parent is 4-methylumbelliferone. It is a conjugate acid of 4-methylumbelliferone sulfate(1-). It is also related to or classified as coumarins, aryl sulfate.
The molecule <smiles>C1=CSC(=C1)CCCC(=O)O</smiles> is a monocarboxylic acid that is butyric acid bearing a 2-thienyl group at position 4. It has a role as a hapten. It is a member of thiophenes and a monocarboxylic acid. It derives from a butyric acid.
The molecule <smiles>CC1=C(C2=CC(=C(C=C2O1)OC)O)C3=CC(=C(C=C3)OC)O</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a methoxy group at position 6, a 3-hydroxy-4-methoxyphenyl group at position 3 and a methyl group at position 2. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of 1-benzofurans, a polyphenol and an aromatic ether.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and oleoyl respectively. Its functional parent is oleic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is (6R,7S,8S)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)([O-])[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[C@@]8(C[C@H]([C@H]([C@H](O8)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A It is a conjugate base of a galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A.
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)CC3=NC=CS3</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-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>CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of clonixin, obtained by deprotonation of the carboxy group. It is a conjugate base of a clonixin.
The molecule <smiles>[O-]S(OC=1C=C2OC(C=C(C2=CC1)C)=O)(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of 4-methylumbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as aryl sulfate oxoanion .
The molecule <smiles>C1=CC=C(C(=C1)O)S(=O)(=O)O</smiles> is an arenesulfonic acid that is phenol substituted by a sulfo group at C-2. It has a role as a metabolite. It derives from a phenol.
The molecule <smiles>C1=CN=C(N=C1S)O</smiles> is 4-thiouracil. Its functional parent is uracil. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O</smiles> is a metabolite from Penicillium brefeldianum that exhibits a wide range of antibiotic activity. It has a role as a Penicillium metabolite.
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=C(C=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is (8R,9R,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>NC(CC(O)=O)C(N)=O</smiles> is aspartic 1-amide. It is also related to or classified as amino acid amide, aspartic acid derivative, beta-amino acid.
The molecule <smiles>C1(C2=C(C(C3=C1C(=C(C=C3O)O)O)=O)C(=C(C(=C2)CO)O)O)=O</smiles> is an anthraquinone pigment obtained from the mould Aspergillus nidulans. It has the role of metabolite. It has the role of biological pigment. It is also related to or classified as pentahydroxyanthraquinone.
The molecule <smiles>CC(C)CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is pentanoic acid (valeric acid) substituted with a keto group at C-2 and a methyl group at C-4. A metabolite that has been found to accumulate in maple syrup urine disease. It has a role as a human metabolite and an algal metabolite. It derives from a valeric acid. It is a conjugate acid of a 4-methyl-2-oxopentanoate.
The molecule <smiles>[C@H]1([C@H]([C@H](O)C[C@@H]1O)/C=C/[C@H](CCCCC)O)CCCCCCC([O-])=O</smiles> is conjugate base of prostaglandin F1alpha. It is also related to or classified as Prostaglandin F1(1-) . It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-12760. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O.O.Cl[Cu]Cl</smiles> is a hydrate that is the dihydrate form of copper(II) chloride. It occurs naturally as the mineral eriochalcite. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is a hydrate and a halide mineral. It contains a copper(II) chloride.
The molecule <smiles>C(CP(=O)(O)[O-])O</smiles> is an organophosphonate oxoanion that is the conjugate base of 2-hydroxyethylphosphonic acid, arising from deprotonation of one of the two phosphonate OH groups; major species at pH 7.3. It is a conjugate base of a 2-hydroxyethylphosphonic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and docosanoyl respectively. It derives from a hexadecanoic acid and a docosanoic acid.
The molecule <smiles>C[C@@H](C(=O)O)OC1=C(C=C(C=C1)Cl)Cl</smiles> is the S- (inactive) enantiomer of dichlorprop. It is a conjugate acid of a (S)-dichlorprop(1-). It is an enantiomer of a (R)-dichlorprop.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCCN(C)C)[C@H](C)CO</smiles> is 4-(dimethylamino)-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O</smiles> is a trimethoxyflavone that is quercetin in which the hydroxy groups at positions 3, 4' and 7 have been replaced by methoxy groups. It has a role as a plant metabolite. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',5-dihydroxy-3,4',7-trimethoxyflavone(1-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC[N+](C)(C)C</smiles> is an sn-glycero-3-phosphocholine compound having a palmitoyl substituent at the 1-hydroxy position. Its functional parent is glycerol. It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine(1+) .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of tryptophan, arising from protonation of the alpha-amino group. It is a conjugate acid of a tryptophan.
The molecule <smiles>[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is DY-676. It has the role of fluorochrome. It is also related to or classified as organic sodium salt.
The molecule <smiles>N[C@@H](C[C@@H](O)C=O)C(O)=O</smiles> is A glutamic semialdehyde that is  L-glutamic 5-semialdehyde substituted by a hydroxy group at position 4. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is L-glutamic 5-semialdehyde. It is also related to or classified as glutamic semialdehyde.
The molecule <smiles>CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC)O)O)OC(=O)C</smiles> is an O-acyl carbohydrate that is methyl beta-D-galactoside bearing two acetyl substituents at positions 4 and 6. It is a monosaccharide derivative, a beta-D-galactoside and an O-acyl carbohydrate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[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)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiaose branch at the 6-O-position of the nonaglucan central sugar unit.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)O)CO)O)O)O</smiles> is a branched amino hexasaccharide made up from two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end). It is a glucosamine oligosaccharide and an amino hexasaccharide.
The molecule <smiles>CC(=CC1C(C1(C)C)C(=O)O)C</smiles> is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by two methyl groups at position 2 and a 2-methylprop-1-en-1-yl group at position 3. It has a role as a plant metabolite. It is a member of cyclopropanes and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an EpETE obtained by formal epoxidation of the 11,12-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoate.
The molecule <smiles>[H]C(=O)CCCCCCCCC([O-])=O</smiles> is the conjugate base of 10-oxocapric acid.  It is also related to or classified as omega-oxo fatty acid anion . It is also related to or classified as aldehydic acid anion.
The molecule <smiles>[H]C(CO)(CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is an endocannabinoid and an endogenous agonist of the cannabinoid receptors (CB1 and CB2). It is an ester formed from omega-6-arachidonic acid and glycerol. It has the role of human metabolite. Its functional parent is arachidonic acid. It is also related to or classified as 2-acylglycerol 20:4 . It is also related to or classified as endocannabinoid.
The molecule <smiles>CC(=O)C1=CC2=CC=CC=C2OC1=O</smiles> is a member of the class of coumarins that is coumarin in which the hydrogen at position 3 is replaced by an acetyl group.
The molecule <smiles>C(=O)(C1=CC(=CC(=C1)N2CCOCC2)F)NC3=CC=4N(C=CC4C=C3)CCC=5C=CN=CC5</smiles> is A member of the class of benzamides obtained by formal condensation of the carboxy group of 3-fluoro-5-morpholin-4-ylbenzoic acid with the amino group of 1-[2-(pyridin-4-yl)ethyl]indol-6-amine. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor.     It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzamides, indoles, aminoalkylpyridine, morpholines.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[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)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)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](CO8)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched amino octasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino octasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)OCCN)O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as arachidonoyl. It has a role as a human metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an arachidonic acid.
The molecule <smiles>CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2</smiles> is A sulfonic acid containing the camphorsulfonate anion. Its functional parent is camphor. It is a conjugate acid of camphorsulfonate anion. It is also related to or classified as organosulfonic acid .
The molecule <smiles>CC1=CC(=C(C=C1C)O)[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)C</smiles> is a bridged compound that is 3,4-xylenol carrying an additional isobornyl substituent at position 6. A lipophilic antibacterial drug mainly used in spray dosage forms for the local treatment of infection and inflammation of the throat. It has a role as an antibacterial drug. It is a member of phenols and a bridged compound. It derives from a hydride of a bornane.
The molecule <smiles>CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C(=CC=C2)Cl)Cl)C3=CC4=C(CN[C@@H](C4)C(=O)O)C=C3</smiles> is a member of the class of phenylureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-[(3S)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1H-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group. It is a member of pyrazoles, a member of isoquinolines, a non-proteinogenic L-alpha-amino acid, a dichlorobenzene and a member of phenylureas.
The molecule <smiles>O=C1C=2C(=O)C3=C(O)C=C(O)C=C3C(C2C(=O)C4=C1C(C5=C(OC)C=C(O)C=C5C)=CC(=C4)O)(C)C</smiles> is Naphthacemycin A1. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@H](C)CO</smiles> is 4-chloro-N-[[(8S,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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galctopyranosyl residue at the O-1 position and a nonanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>C[C@@H]([C@@H](C1=CC=CC=C1)O)[NH2+]C</smiles> is conjugate acid of (-)-ephedrine. It is a conjugate acid of a (-)-ephedrine. It is an enantiomer of a (1S,2R)-ephedrine(1+).
The molecule <smiles>CC1=CC[C@@]2([C@H]1C2)[C@@H](C)CCC=C(C)C</smiles> is a sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a metabolite.
The molecule <smiles>[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organic disodium salt having 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has the role of fluorochrome. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3S,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)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[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is the amino hexadecasaccharide obtained when four molecules of the repeating tetrasacchride unit from Shigella dysenteriae O-specific polysaccharide are joined via alpha-(1->3) linkages. It has a role as a hapten.
The molecule <smiles>C1=CN=C(N1)[N+](=O)[O-]</smiles> is an imidazole that is 1H-imidazole substituted at position 2 by a nitro group. It has a role as an antitubercular agent. It is a C-nitro compound and a member of imidazoles. It derives from a 1H-imidazole.
The molecule <smiles>[C@@H](CCC=C(C)C)(CC(O)=O)C</smiles> is A citronellic acid that has (R)-configuration. It is also related to or classified as citronellic acid .
The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2(C=C(C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)[O-])O)O)/C</smiles> is a phenolate anion resulting from the deporotonation of the phenolic hydroxy group of rifamycin SV hemiaminal. The major species at pH 7.3. It derives from a rifamycin SV(1-). It is a conjugate base of a rifamycin SV hemiaminal.
The molecule <smiles>CC1=C[C@H]2[C@@H](CC[C@]([C@@H]2CC1)(C)O)C(C)C</smiles> is a cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has a role as a volatile oil component and a plant metabolite. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes.
The molecule <smiles>Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O</smiles> is the ester formed between N-hydroxysuccinimide and (4-hydroxy-3-nitrophenyl)acetic acid. It has the role of hapten. Its functional parent is (4-hydroxy-3-nitrophenyl)acetic acid. It is also related to or classified as N-hydroxysuccinimide ester . It is also related to or classified as 2-nitrophenols.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCCN(C)C)[C@H](C)CO</smiles> is 4-(dimethylamino)-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CCC#CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is 4,5-dehydro Docosahexaenoic Acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O</smiles> is the 17beta-isomer of estradiol. It has a role as an estrogen, a human metabolite, an EC 1.2.3.1 (aldehyde oxidase) inhibitor, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid and an estradiol.
The molecule <smiles>CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O</smiles> is A semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. It is also related to or classified as heterodetic cyclic peptide, azamacrocycle, echinocandin, semisynthetic derivative, antibiotic antifungal drug.
The molecule <smiles>CC(=O)C(C(=O)COP(=O)(O)O)O</smiles> is a phosphate monoester that is 1,3-dihydroxypentane-2,4-dione carrying a phospho at position 1. It has a role as a bacterial metabolite. It is a beta-diketone, a secondary alcohol, a phosphate monoester, a methyl ketone and a secondary alpha-hydroxy ketone. It is a conjugate acid of a 3-hydroxy-2,4-dioxopentyl phosphate(2-).
The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O)(C)C)[H])(C)CC[C@@]([C@H]4C([O-])=O)([C@@H](C(C)C)C)C)C)C</smiles> is major microspecies at pH 7.3. It has the role of fungal metabolite. It is also related to or classified as carboxylic acid anion . It is also related to or classified as triterpenoid .