mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=C/C(=O)C(=O)O)\\C=C/[O-]</smiles> is the conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxohexa-2,4-dienoic acid.
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)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCNCS(=O)(=O)O)CCNCS(=O)(=O)O)CC(C)C)CC(C)C)CCNCS(=O)(=O)O)NC(=O)[C@H](CCNCS(=O)(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)O)NC(=O)CCCCC(C)C)O</smiles> is colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. It is a polymyxin, an amino sulfonic acid and a peptide antibiotic. It derives from a colistin B. It is a conjugate acid of a colistimethate B(5-).
The molecule <smiles>OC1=CC=C(\C=C\C(=O)NCCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1</smiles> is A N(1),N(5),N(10)-tri-p-coumaroyl spermidine in which the three double bonds adopt trans-configuration. It has the role of plant metabolite. Its functional parent is trans-4-coumaric acid. It is also related to or classified as N(1),N(5),N(10)-tri-p-coumaroyl spermidine .
The molecule <smiles>[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)C1=C(CC2=O)C2=CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@@]2(C)CC1</smiles> is A phytoecdysteroid that consists of 5beta-cholesta-8,14-dien-6-one bearing five hydroxy substituents at positions 2, 3, 20, 22 and 25.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as phytoecdysteroid, 26-hydroxy steroid, 20-hydroxy steroid, 2beta-hydroxy steroid, 22-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>OC1=CC=C(C=C1)/C=C/C=C/C([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion .
The molecule <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C</smiles> is A cholanic acid anion that is the conjugate base of 3alpha,7beta-dihydroxy-12-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as cholanic acid anion.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O</smiles> is d-Galactopyranose having alpha-configuration at the anomeric centre. It has a role as a mouse metabolite. It is an enantiomer of an alpha-L-galactose.
The molecule <smiles>C1=CN=CC=C1SSC2=CC=NC=C2</smiles> is an organic disulfide obtained by formal oxidative dimerisation of 4-thiopyridine. It is an organic disulfide and a member of pyridines.
The molecule <smiles>O=C(OCC(CC1=CCOC2C1CCC=3C2CC(C(C)C)CC3)C)C4=CC=CC=C4</smiles> is 3-(octahydro-9-isopropyl-2H-benzo [h] chromen-4-yl)-2-methylpropyl benzoate. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)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]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C=1C(CCNCC=2C(O)=CC=CC2)=CC(OC)=C(C1)C#N)C.Cl</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile and hydrogen chloride. It has the role of 5-hydroxytryptamine 2A receptor agonist. It is also related to or classified as hydrochloride.
The molecule <smiles>CCC[N+](CCC)(CCC)CCC.[Br-]</smiles> is a quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a bromide salt and a quaternary ammonium salt. It contains a tetrapropylammonium.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional dodecanoyl group. It has the role of Escherichia coli metabolite. It is a conjugate acid of (KDO)2-(lauroyl)-lipid IVA(6-). It is also related to or classified as lipid As.
The molecule <smiles>[H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> is conjugate acid of tabersonine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of tabersonine. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-hydroxy-dATP(3-).
The molecule <smiles>C(OC(CCCCCCCCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]</smiles> is an O-acylcarnitine in which the acyl group is specified as pentadecanoyl. It has the role of rat metabolite. Its functional parent is pentadecanoic acid. It is also related to or classified as O-acylcarnitine.
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)CC3=CC=CC=C3</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-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>C(NC(N)=[NH2+])CCC[NH2+]CC[C@H]([NH3+])C([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as guanidinium ion .
The molecule <smiles>O=C1C(=O)CCC(=O)[C@@]23C(=O)N[C@@H]4[C@@H]2[C@@](C=5NC=6C=CC=CC6C5C4)(C)C(=C[C@@H]3C=CC[C@@H](C=C1C)C)C</smiles> is Penochalasin K. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3([C@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C</smiles> is A cholanic acid anion that is the conjugate base of 7beta-hydroxy-3,12-dioxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as cholanic acid anion.
The molecule <smiles>C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2</smiles> is a member of the class of benzamides that is 3-phenylpropanoic acid in which one of the hydrogens at position 2 has been replaced by a benzoylamino group. It is a N-acyl-amino acid and a member of benzamides.
The molecule <smiles>O(C([H])([H])[H])C([H])([H])[H]</smiles> is dimethyl ether-d6. It has the role of NMR solvent. It is also related to or classified as ether . It is also related to or classified as deuterated compound.
The molecule <smiles>O1C(CCN2CCN(CC2)C3=CC=C(OC)C=C3)C4=C(CC1)C=C(C=C4)C(=O)NC</smiles> is 1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide. It has the role of receptor modulator. It is also related to or classified as organonitrogen heterocyclic compound, organic molecular entity.
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)C(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-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>[30Si]</smiles> is the stable isotope of silicon with relative atomic mass 29.9737702. The least abundant (3.09 atom percent) isotope of naturally occurring silicon.
The molecule <smiles>CNC</smiles> is a secondary aliphatic amine where both N-substituents are methyl. It has a role as a metabolite. It is a secondary aliphatic amine and a member of methylamines. It is a conjugate base of a dimethylaminium.
The molecule <smiles>[Se-][C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as organoselenium compound.
The molecule <smiles>C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1ccc2C(=O)C3=C(C=C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O[C@H]3CC[C@H](O)[C@H](C)O3)C(=O)c2c1O</smiles> is Urdamycin G.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(CC(C1)=O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C</smiles> is A cholanic acid anion that is the conjugate base of 3,7,12-trioxo-5beta-cholanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as cholanic acid anion.
The molecule <smiles>C(N[C@@H](P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O</smiles> is A diethyl (1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl)phosphonate that has S configuration. It is also related to or classified as diethyl (1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl)phosphonate .
The molecule <smiles>C(=O)(C)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)CC(C)C)CC(C)C)CCC(O)=O)CCCNC(=N)N)=O)CC=4C=CC(O)=CC4)CCCCN)CCC3)CCC2)[C@@H](C)CC)[C@H](O)C)=O)CCC(O)=O)CCCNC(=N)N)CCCCN)CC(C)C)CCC(=O)O)CCC(O)=O)[C@@H](C)CC)CC=5C=CC(=CC5)O)[C@H](O)C)CO)CO)CCSC)CCC1)CC(=O)O</smiles> is A 27-membered polypeptide comprising the sequence Ac-Asp-Pro-Met-Ser-Ser-Thr-Tyr-Ile-Glu-Glu-Leu-Gly-Lys-Arg-Glu-Val-Thr-Ile-Pro-Pro-Lys-Tyr-Arg-Glu-Leu-Leu-Ala-NH2. An acetylated synthetic peptide from human calpastatin that strongly inhibits both calpains I and II but not papain (a cysteine protease) or trypsin (a serine protease). It has the role of EC 3.4.22.52 (calpain-1) inhibitor. It has the role of EC 3.4.22.53 (calpain-2) inhibitor. It is also related to or classified as polypeptide .
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C/C(=O)C</smiles> is a methyl propenyl ketone in which the double bond has (E)-configuration. It is a key odorant responsible for the chestnut-like aroma in green tea. It has a role as a flavouring agent and a plant metabolite. It is a methyl propenyl ketone and a volatile organic compound.
The molecule <smiles>[Br-].CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12</smiles> is the organic bromide salt of ethidium. It has the role of geroprotector. It has the role of intercalator. It has the role of trypanocidal drug. It is also related to or classified as organic bromide salt.
The molecule <smiles>[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is 5beta-pregnane. It is also related to or classified as C21-steroid . It is also related to or classified as pregnane .
The molecule <smiles>O(C(=O)C/C=C\CCCCC)C</smiles> is Methyl (xi)-3-nonenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>O(C=1C=C(CCN(CCC)CCC)C=CC1OC)CCC2=CC=CC=C2.[H]Cl</smiles> is an aromatic ether that is (2-phenoxyethyl)benzene which carries a 2-(dipropylamino)ethyl group at position 3 and a methoxy group at position 6. It is a potent and selective sigma1 receptor antagonist. It has the role of antipsychotic agent. It has the role of receptor modulator. It is also related to or classified as hydrochloride, tertiary amino compound, methoxybenzenes, aromatic ether.
The molecule <smiles>C/C(=C\\C(=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)/C(=O)[O-]</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-methylfumaroyl-CoA. It is a conjugate base of a 3-methylfumaryl-CoA.
The molecule <smiles>CC[C@@H]1[C@@H](O)[NH+]2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2C[C@@H]1C3[C@H]5OC(C)=O</smiles> is an indole alkaloid cation that is the conjugate acid of 17-O-acetylnorajmaline, obtained by protonation of the tertiary amino function.  Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 17-O-acetylnorajmaline. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O</smiles> is a cholesteryl glycoside in which cholesterol is linked glycosidically via its 3-hydroxy group to 6-O-myristoyl-alpha-D-glucose. Produced naturally by Helicobacter pylori, a bacteria that colonizes the stomach and which is associated with protection against asthma, it is also chemically synthesized as PI57.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H]([C@H](O)CC2)C)C)C(=CCO)C</smiles> is Carneic acid I. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O=C1NC=2C(=O)C(=C(OC)C(C2)=O)[C@H](O)[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](C=CC=C1C)OC)OC(=O)N)C)C)C</smiles> is 15-Hydroxygeldanamycin. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>OC(=O)[C@@H]1CCC=N1</smiles> is A 1-pyrroline-5-carboxylic acid in which the chiral centre has S configuration. It is a conjugate acid of (S)-1-pyrroline-5-carboxylate. It is also related to or classified as 1-pyrroline-5-carboxylic acid .
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C</smiles> is A cholanic acid anion that is the conjugate base of ursocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as cholanic acid anion.
The molecule <smiles>[H]C(C)=CC(O)=O</smiles> is A butenoic acid having the double bond at position C-2. It is a conjugate acid of but-2-enoate. It is also related to or classified as butenoic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)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)NC(=O)C)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.
The molecule <smiles>O1OC(CC1C(OO)CCCCCCCC(OC)=O)/C=C/C=C/CC</smiles> is methyl 9-hydroperoxy-10,12-epidioxy-13,15-octadecadienoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>O1C([C@H](O)CC[C@@]1(C)C=C)(C)C</smiles> is Linalool oxide (trans-pyranoid). It is also related to or classified as linalool oxide pyranoside .
The molecule <smiles>O(C(=O)CCCCCCCCCCCCC(C)C)C</smiles> is methyl 14-methylpentadecanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[H]O[Cr](=O)(=O)O[Cr](=O)(=O)O[H]</smiles> is dichromic acid. It is a conjugate acid of hydrogen dichromate. It is also related to or classified as chromium oxoacid.
The molecule <smiles>CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=CC(=C(C=C4)N5CCNCC5)C(F)(F)F)C6=CN=C(C=C6)OC.C(=C\\C(=O)O)\\C(=O)O</smiles> is the maleate salt of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. A dual PI3K/mTOR inhibitor. It has a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It contains a BGT226(1+).
The molecule <smiles>ClC(Cl)(C(Cl)(Cl)[H])[H]</smiles> is 1,1,2,2-tetrachlorethane-d2. It has the role of NMR solvent. It is also related to or classified as chloroethanes, deuterated compound.
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C(=O)O)O)[O-])C</smiles> is the dihydroxybenzoate anion formed by loss of a proton from the carboxy group of 3,4-dihydroxy-5-polyprenylbenzoic acid. The major species present at pH 7.3, it is an intermediate in the formation of ubiquinone. It is a conjugate base of a 3,4-dihydroxy-5-polyprenylbenzoic acid.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)OCCCCCN</smiles> is A disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-L-rhamnosyl residue. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CC1CC2OC(=O)C(=C)C2CC2(C)C(O)C3OC3C12</smiles> is an  azulenofuran that is decahydrooxireno[1,2]azuleno[6,5-b]furan-5(1aH)-one substituted by a hydroxy group at position 8, methyl groups at positions 2 and 7a and a methylidene group at position 6. It has the role of plant metabolite. It is also related to or classified as sesquiterpene lactone, azulenofuran.
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)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. 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(C)C)=O)C(/C=C(/C2=CC=CC=C2)\O)=O)O)OC</smiles> is Syzygiol. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C=C3C(OC=C(C3=O)C4=CC=C(OC)C=C4)=C2)COC(=O)CC(O)=O</smiles> is afrormosin 7-o-(6''-malonylglucoside). It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>O.O.O.O.Cl[Mn]Cl</smiles> is a hydrate that is the tetrahydrate form of manganese(II) chloride. It has a role as a nutraceutical and a MRI contrast agent. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride.
The molecule <smiles>CCNC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion of N(5)-ethyl-L-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has the role of plant metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C(\CCCCCCCC(=O)N[C@H](C(O)=O)O)=C\CCCCCCCC</smiles> is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of (9Z-octadecenoic acid (oleic acid) with the amino group of (2S)-hydroxyglycine. Its functional parent is oleic acid. It is a conjugate acid of N-(9Z-octadecenoyl)-(2S)-hydroxyglycinate. It is also related to or classified as N-acyl-(2S)-hydroxyglycine .
The molecule <smiles>NCCCCCC(=O)NCCCCCC(O)=O</smiles> is the N-(6-aminohexanoyl) derivative of 6-aminohexanoic acid. Its functional parent is hexanoic acid. It is a conjugate acid of N-(6-aminohexanoyl)-6-aminohexanoate. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>O=C1C(=CCC(=O)O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)[C@@]4([C@H]([C@@H]3[C@@H]5[C@@H](C[C@@H]1C)O5)O4)C)CC6=CC=CC=C6)C</smiles> is Epoxyrosellichalasin. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23</smiles> is apomorphine. It has the role of emetic. It has the role of serotonergic drug. It has the role of antiparkinson drug. It has the role of alpha-adrenergic drug. It has the role of dopamine agonist. It has the role of antidyskinesia agent. It is also related to or classified as aporphine alkaloid.
The molecule <smiles>C=1C(=CC=C(C1F)OC2=C3C(=NC=N2)NN=C3)NC(NC4=NOC(=C4)C(C)(C)C)=O</smiles> is A member of the class of phenylureas that is urea in which one of the nitrogens has been substituted by a 5-tert-butyl-1,2-oxazol-3-yl group, while the other has been substituted by a 3-fluoro-4-hydroxyphenyl group, the hydroxy group has been converted to the corresponding 1H-pyrazolo[3,4-d]pyrimidin-4-yl ether. It is an FLT3 (fms-like tyrosine kinase 3)and Wnt/beta-catenin signaling inhibitor. It has the role of tyrosine kinase inhibitor. It has the role of Wnt signalling inhibitor.    It is also related to or classified as isoxazoles . It is also related to or classified as monofluorobenzenes . It is also related to or classified as phenylureas, aromatic ether, pyrazolopyrimidine.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of trans-2-octenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-octenedioyl-CoA.
The molecule <smiles>CC(CCNC(N)=N)C(N)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is arginine carrying a methyl group at position 3. It is a rare amino acid produced by Pseudomonas syringae syringae, with a strong toxicity against Pseudomonas syringae glycinea, two soybean pathogens. It has the role of toxin. It has the role of antibacterial agent. It has the role of bacterial metabolite. Its functional parent is arginine.  It is also related to or classified as polar amino acid . It is also related to or classified as guanidines, non-proteinogenic alpha-amino acid.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of xylitol 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. Its functional parent is xylitol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC1=CN(C(=O)NC1=O)C</smiles> is a pyrimidone that is uracil with methyl group substituents at positions 1 and 5. It has a role as a metabolite. It derives from a uracil.
The molecule <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO</smiles> is an organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group. It has the role of coenzyme. It has the role of nutraceutical. Its functional parent is pantothenic acid. It is also related to or classified as organic disulfide .