mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide comprising a chain of alpha-N-acetylneuraminyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactose residues linked sequentially (2->6) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also attached via a beta(1->3) linkage a futher D-galactosyl residue. A 5-aminopentyl linker may be attached to the oxygen at position 1 of the galactose residue. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C</smiles> is Longikaurin D. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O</smiles> is a hexosamine that is D-glucitol in which the hydroxy group at position 1 is substituted by the nitrogen of a methylamino group. A crystalline base, it is used in preparing salts of certain acids for use as diagnostic radiopaque media, while its antimonate is used as an antiprotozoal in the treatment of leishmaniasis. It is a hexosamine and a secondary amino compound.
The molecule <smiles>CCCC/C=C/C(=O)OCC</smiles> is the fatty acid ethyl ester of 2-heptenoic acid. It has a role as a metabolite. It derives from a 2-heptenoic acid.
The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C</smiles> is Longikaurin F. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C3COC=CC3=C(C4=CC=CC=C42)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a naphthopyran that is 1H-naphtho[2,3-c]pyran-5,10-diol in which the hydroxy group at position 5 (furthest from the pyran oxygen) has been converted to the corresponding beta-D-glucoside, while that at position 10 has been converted to the corresponding 6-deoxy-beta-D-glucopyranoside (beta-D-quinovoside). It was isolated from the flowered aerial parts of the annual plant Mitracarpus scaber. It has a role as an anti-inflammatory agent and a plant metabolite. It is a naphthopyran and a beta-D-glucoside.
The molecule <smiles>C\C(=C/c1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C</smiles> is A  retinoid that consists of benzoic acid substituted at position 4 by a 2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl group. It is a synthetic retinoid that acts as a selective agonist for the retinoic acid receptors (RAR). It has the role of antineoplastic agent. It has the role of teratogenic agent. It has the role of retinoic acid receptor agonist.   It is also related to or classified as retinoid . It is also related to or classified as benzoic acids, naphthalenes.
The molecule <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(O[C@@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Xerophilusin XII. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is an EpDPE obtained by formal epoxidation of the 16,17-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> is Lasiokaurinol. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CCC1=CCC[N@+]23[C@@H]1[C@@]4(CC2)C5=CC=CC=C5NC4=C(C3)C(=O)OC</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of (5S,12bR,12cS)-7-carboxy-1-ethyl-3,6,8,12c-tetrahydro-4H-5,12b-ethanoindolo[3,2-a]quinolizin-5-ium with methanol. It is an alkaloid ester, a methyl ester, a monoterpenoid indole alkaloid, an organic heteropentacyclic compound and a quaternary ammonium ion.
The molecule <smiles>COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is 4-[[(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9R,10S)-16-benzamido-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5O)[C@]3(C1)C(=O)[C@@H]2COC</smiles> is Nervosanin A. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C(COP(=O)(O)O)[C@@H](C(=O)O)N</smiles> is the L-enantiomer of O-phosphohomoserine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an O-phosphonato-L-homoserine(2-).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(O[C@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Rabdoternin E. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C(=C/C(=O)[O-])\\C=C/C(=O)[O-]</smiles> is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of cis,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a cis,trans-muconic acid.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5=O)[C@@]3([C@H](O)C1=C)[C@@H]2O</smiles> is Rabdoternin A. It has the role of metabolite. It is also related to or classified as diterpene lactone.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA(4-).
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A phytochelatin that is a nonapeptide consisting of 4 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is also related to or classified as oligopeptide . It is also related to or classified as phytochelatin.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N</smiles> is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are palmitoyl and stearoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a hexadecanoic acid.
The molecule <smiles>[H][C@]12C[C@]3([H])OC(C)(C)O[C@@]4([H])CCC(C)(C)[C@@]5([H])[C@H](O)[C@@]6(O)OC[C@@]45[C@@]3([H])[C@@]6(C1)C(=O)C2=C</smiles> is Lasiodonin acetonide. It has the role of metabolite. It is also related to or classified as oxacycle.
The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a benzoate resulting from the removal of a proton from the carboxylic acid group of 4-(beta-D-glucosyloxy)benzoic acid. It is a conjugate base of a 4-(beta-D-glucosyloxy)benzoic acid.
The molecule <smiles>O.[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is A hydrate that is the monohydrate form of potassium citrate. It has the role of diuretic. It is also related to or classified as hydrate.
The molecule <smiles>C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CC(C)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-leucine. It has the role of plant metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O</smiles> is an anthocyanidin 3-O-beta-D-sambubioside having pelargonidin as the anthocyanidin component. It has a role as a metabolite. It derives from a pelargonidin.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Longikaurin A. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate consisting of beta-D-galactose having 3-O-phosphono-beta-D-glucosyl and alpha-L-rhamnosyl residues attached at positions 4 and 2 respectively. It is an oligosaccharide phosphate and a trisaccharide derivative.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A phytochelatin that is a heptapeptide consisting of 3 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is also related to or classified as oligopeptide . It is also related to or classified as phytochelatin.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 4-chloro-N-[(3S,9S,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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC</smiles> is Adenolin A. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O</smiles> is A phytochelatin that is a pentapeptide consisting of 2 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is also related to or classified as pentapeptide, phytochelatin.
The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC</smiles> is Adenolin C. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CC(=O)NCCO</smiles> is a member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by an acetyl group. It has a role as a metabolite. It is a member of ethanolamines, a member of acetamides and a monocarboxylic acid amide.
The molecule <smiles>CCNC[C@@H]1[C@@H]([C@@H](N1C2=NC(=C(S2)C)C)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-41223. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1(C(=C(NC(N1)=O)N)N)=O</smiles> is an aminouracil in which the ring hydrogens at positions 5 and 6 on uracil have been replaced by amino groups.  It is also related to or classified as diamine . It is also related to or classified as aminouracil, pyrimidone.
The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC</smiles> is Adenolin D. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C</smiles> is a carbotricyclic compound that is pleuromutilin in which the hydroxyacetate group is replaced by a 2-{[2-(diethylamino)ethyl]sulfanyl}acetate group. An antibacterial drug, tiamulin is used in veterinary medicine (generally as its hydrogen fumarate salt) for the treatment of swine dysentery caused by Serpulina hyodysenteriae. It has a role as an antibacterial drug. It is a carbotricyclic compound, a carboxylic ester, a cyclic ketone, a tertiary amino compound, a secondary alcohol, an organic sulfide, a tetracyclic diterpenoid and a semisynthetic derivative. It derives from a Pleuromutilin.
The molecule <smiles>CC1=CC=CC(=C1)C1=CC2=C(OC=C2C2=CC(C3CCCC3)=C(C=C2)C(O)=O)N=C1</smiles> is A member of the class of furopyridines that is furo[2,3-b]pyridine substituted by a 4-carboxy-3-cyclopentylphenyl group at position 3 and by a 3-methylphenyl group at position 5. It is an inhibitor of CAMKK2 kinase (IC50 = 30nM). It has the role of EC 2.7.11.17 (Ca(2+)/calmodulin-dependent protein kinase) inhibitor. It is also related to or classified as benzoic acids, cyclopentanes, monocarboxylic acid, toluenes, furopyridine, biaryl.
The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])[C@@](C)(CC[C@@H]5O)COC(C)=O)[C@]3(C1)C(=O)C2=C</smiles> is Adenolin B. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O</smiles> is a xylulose phosphate that is D-xylulose carrying two phospho groups at positions 1 and 5. It has a role as an EC 4.1.1.39 (ribulose-bisphosphate carboxylase) inhibitor. It derives from a D-xylulose. It is a conjugate acid of a D-xylulose 1,5-bisphosphate(4-).
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
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)C(=O)C4=CC=CC=C4</smiles> is N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)OC5O[C@@H]1[C@@]34C(=O)C2=C</smiles> is Xerophilusin B. It has the role of metabolite. It is also related to or classified as dioxanes.
The molecule <smiles>C[C@H]1C[NH2+]CCC2=C1C=C(C=C2)Cl</smiles> is an organic cation that is the conjugate base of lorcaserin, obtained by protonation of the endoc yclic amino group. It has a role as a serotonergic agonist. It is an organic cation and an ammonium ion derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-N-acetyl-D-galactosamine in which the anomeric centre of the galactosamine moiety has alpha-configuration. It has the role of human metabolite. It is a conjugate acid of UDP-N-acetyl-alpha-D-galactosamine(2-). It is also related to or classified as UDP-N-acetyl-D-galactosamine .
The molecule <smiles>C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])(C)C(=O)[O-])O</smiles> is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A14. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A14.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)O[C@]5([H])O[C@]1([H])[C@@]34C(=O)C2=C</smiles> is Ponicidin. It has the role of metabolite. It is also related to or classified as dioxanes.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C=C(O5)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is a heparin pentasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranosyl, and beta-D-glucopyranuronic acid joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA. It is a heparin pentasaccharide, an amino pentasaccharide and an oligosaccharide sulfate.
The molecule <smiles>CCC(=O)NC1=CC(NC2=NC3=C(C=NN3C(NC3CC3)=C2)C#N)=CC=C1C</smiles> is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by cyano, (4-methyl-3-propanamidophenyl)nitrilo and cyclopropylnitrilo groups, respectively. It is a potent and selective chemical probe for the pleiotropic kinase CK2. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as nitrile . It is also related to or classified as pyrazolopyrimidine, substituted aniline, secondary amino compound, cyclopropanes.
The molecule <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)O[C@]5([H])O[C@]1([H])[C@@]34C(=O)C2=C</smiles> is Macrocalin B. It has the role of metabolite. It is also related to or classified as dioxanes.
The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)NCCCC(=O)O</smiles> is a sulfonamide consisting of butanoic acid with a 4-aminobenzenesulfonamido group at its 4-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.
The molecule <smiles>[Mg++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is the inorganic nitrate salt of magnesium. It has the role of fertilizer. It is also related to or classified as magnesium salt, inorganic nitrate salt.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)[C@H]2COC</smiles> is Lasiokaurinin. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NO)O</smiles> is an L-tyrosine derivative obtained by replacement of one of the amino hydrogen by a hydroxy group. It is a N-hydroxy-alpha-amino-acid and a L-tyrosine derivative. It is a conjugate acid of a N-hydroxy-L-tyrosinate.
The molecule <smiles>[Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is A lithium salt that is the anhydrous form of the trilithium salt of citric acid. The tetrahydrate form is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It is also related to or classified as lithium salt.
The molecule <smiles>CC(C)C[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> is (4S,7S)-7-(2-methylpropyl)-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@]45C(O)O[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C</smiles> is Xerophilusin J. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C([C@H]([C@@H]([C@H](C=O)O)O)O)C(=O)[O-]</smiles> is conjugate base of 5-deoxy-D-glucuronic acid. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 5-deoxy-D-glucuronic acid.
The molecule <smiles>[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> is the anhydrous form of the tripotassium salt of citric acid. It has the role of diuretic. It is also related to or classified as potassium salt.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(\C(=C\CCC)\C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A (2E)-2-methylhexenoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2E)-2-methylhexenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2-methylhexenoyl-CoA(4-) .
The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C(=C)CCC(C(C)(C)O)O</smiles> is a tetracyclic triterpenoid that is dammar-20-ene substituted by hydroxy groups at positions 24 and 25 and an oxo group at position 3. It has been isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a diol, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a dammarane.
The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C</smiles> is Longikaurin E. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.
The molecule <smiles>C1=CC=C(C=C1)CSC2=NC=NC3=C2C=CS3</smiles> is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at position 4 by a benzylsulfanediyl group. It is a thienopyrimidine, an aryl sulfide and a member of benzenes.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-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-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)C2=C</smiles> is Effusanin B. It has the role of metabolite. It is also related to or classified as kaurane diterpenoid.