mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1ccccc1</smiles> is 2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol in which the stereocentre has R configuration. It is also related to or classified as 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexacosanol.
The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of metamizole. It is a conjugate base of a metamizole.
The molecule <smiles>OC(=O)CC(CC(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of tricarballylate. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CNc1cc(OC)c(cc1Cl)C(=O)N[C@H]1CCN(Cc2ccccc2)[C@H]1C</smiles> is an optically active form of nemonapride having (2S,3S)-configuration. It is also related to or classified as N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide .
The molecule <smiles>Oc1ccc(cc1O)-c1oc2c(O)c([O-])cc(O)c2c(=O)c1O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of gossypetin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C</smiles> is pheophorbide a. It is a conjugate acid of pheophorbide a(2-). It is also related to or classified as pheophorbide .
The molecule <smiles>O(C(=O)C(C)C)C1=C(OC)C=C(C=C1)C=O</smiles> is Vanillin isobutyrate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)C(=O)[C@H]1O</smiles> is A secondary alpha-hydroxy ketone that is adenosine 5'-monophosphate in which the hydroxy group at position 3' is replaced by an oxo group. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as purine ribonucleoside 5'-monophosphate, cyclic ketone.
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl</smiles> is a dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 5 has been replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene.
The molecule <smiles>CCCCCCCCCCCCC[C@H](O)CC(=O)OC</smiles> is methyl (S)-3-hydroxypalmitate. Its functional parent is (S)-3-hydroxypalmitic acid. It is also related to or classified as methyl 3-hydroxypalmitate .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialoheptaosylceramide where the sialoheptaosyl portion contains three sialic acid residues. It is a conjugate acid of an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(3-).
The molecule <smiles>C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O</smiles> is A phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl group. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has the role of anticonvulsant. It has the role of NMDA receptor antagonist.  It is also related to or classified as organobromine compound . It is also related to or classified as phosphonic acids, quinoxaline derivative, secondary amino compound.
The molecule <smiles>CC(C)(C)C[C@@]1([H])[C@](C#N)(C=2C=CC(=CC2F)Cl)[C@](C=3C=CC=C(C3F)Cl)([H])[C@]([H])(/C(=N/C=4C=CC(=CC4OC)C(=O)O)/O)N1</smiles> is idasanutlin is an orally available, small molecule, antagonist of MDM2 (mouse double minute 2; Mdm2 p53 binding protein homolog), with potential antineoplastic activity. Idasanutlin binds to MDM2 blocking the interaction between the MDM2 protein and the transcriptional activation domain of the tumor suppressor protein p53. By preventing the MDM2-p53 interaction, p53 is not enzymatically degraded and the transcriptional activity of p53 is restored. This may lead to p53-mediated induction of tumor cell apoptosis. MDM2, a zinc finger nuclear phosphoprotein and negative regulator of the p53 pathway, is often overexpressed in cancer cells and has been implicated in cancer cell proliferation and survival. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of chlorophyllide a arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of chlorophyllide a(2-). It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C(CCC(CN)=O)(OCCCCCC)=O</smiles> is 5-aminolevulinic acid hexyl ester. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1CNC(=O)NC1=O</smiles> is a pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine. It has a role as a metabolite, a human metabolite and a mouse metabolite. It derives from a thymine.
The molecule <smiles>OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1</smiles> is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has the role of geroprotector. It has the role of serotonergic antagonist. It is also related to or classified as secondary alcohol . It is also related to or classified as N-alkylpiperazine, N-arylpiperazine, monochlorobenzenes.
The molecule <smiles>C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=C3C=C5C(=C4)C(=O)C(=CC5=O)OC)(OC2)O)C</smiles> is a heteropentacyclic compound that is the 9-methoxy derivative of alisiaquinone A. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is an organic heteropentacyclic compound, a cyclic hemiketal and a member of p-quinones. It derives from an alisiaquinone A.
The molecule <smiles>[O-]C(=O)[C@@]12[C@@H](C[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)O</smiles> is 16alpha-hydroxygypsogenate(2-). It is also related to or classified as isoprenoid . It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC(C)=CCC1=C(C=2C(C(=COC2C=3C=CC(C)(C)OC13)C4=CC=C(C=C4)OC)=O)O</smiles> is A chemical compound known for its unique structural and functional properties. It is a derivative of osajin, a naturally occurring flavonoid found in the fruit of Maclura pomifera (Osage orange). It is also related to or classified as organic molecular entity.
The molecule <smiles>CNC(=O)C1=NC=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=C1</smiles> is A member of the class of furopyridazines that is furo[2,3-d]pyridazine substituted by (4-chlorophenyl)amino and [2-(methylcarbamoyl)pyridin-4-yl]methoxy groups at positions 4 and 7, respectively. It is a potent inhibitor of VEGFR2/3, c-Kit and PDGFRalpha. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of vascular endothelial growth factor receptor antagonist. It has the role of apoptosis inducer. It is also related to or classified as anilines, furopyridazine, pyridinecarboxamide, aromatic ether, monochlorobenzenes.
The molecule <smiles>S(NC(N)=O)(=O)(=O)C1=CC=C(C=C1)N</smiles> is sulfacarbamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a dTDP-sugar having alpha-D-glucopyranose as the sugar portion. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dTDP-alpha-D-glucose(2-).
The molecule <smiles>[C-]#[C-]</smiles> is the dianion formed by loss of the two protons from acetylene (ethyne). It is also related to or classified as diatomic carbon.
The molecule <smiles>CC1=C(C2=C(C3=C1OC4=C([C@@H]3C(C)C)C(=O)C(C(=C4C)OC)(C)C)O[C@@H](CC2=O)C5=CC=CC=C5)O</smiles> is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,R-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an ether, an extended flavonoid, an organic heterotetracyclic compound and a member of phenols.
The molecule <smiles>CC1c2c(OC1(C)C)n(C)c1ccccc1c2=O</smiles> is Lemobiline. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC([O-])=O)C([O-])=O</smiles> is A tetracarboxylic acid anion resulting from the protonation of the amino group and the deprotonation of all four carboxy groups of fumonisin B1. This is the major species at pH 7.3. It is also related to or classified as ammonium ion derivative, tetracarboxylic acid anion.
The molecule <smiles>O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Zn+2]</smiles> is a hydrate that is the hexahydrate form of zinc sulfate. It is a hydrate and a metal sulfate. It contains a zinc sulfate.
The molecule <smiles>OC[C@H](COP([O-])(=O)OC[C@@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is an anionic phospholipid that is the conjugate base of (R,R)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as anionic phospholipid.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-sugar having alpha-D-glucuronic acid as the sugar component. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is alpha-D-glucuronic acid. It is a conjugate acid of UDP-alpha-D-glucuronate(3-). It is also related to or classified as UDP-D-glucuronic acid .
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O</smiles> is a proanthocyanidin obtained by the condensation of (-)-epicatechin units. It has a role as an antioxidant, an anti-HIV agent, a metabolite and an angiogenesis modulating agent. It is a hydroxyflavan and a proanthocyanidin. It derives from a (-)-epicatechin.
The molecule <smiles>CC(C)=C1CCC([C@]2(CCC(C3=C([C@]21[H])C(C)CC3)C)[H])C</smiles> is A diterpene that is produced by a diterpene synthase from Catenulispora acidiphila. It has the role of bacterial metabolite. It is also related to or classified as diterpene . It is also related to or classified as organic tricyclic compound.
The molecule <smiles>OC(C[NH+]1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1</smiles> is an organic cation that is the conjugate acid of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol, arising from selective protonation of one of the piperazine nitrogens. It is a conjugate acid of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O(C(=O)[C@@]12[C@@H](C[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)O)[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is 16alpha-hydroxygypsogenate 28-beta-D-glucoside(1-). Its functional parent is 16alpha-hydroxygypsogenate(2-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C1(=C(Cl)C=CC=C1)[C@@H](CNC(C)C)O</smiles> is A  1-(2-chlorophenyl)-2-isopropylaminoethanol that has (S)-configuration. It is also related to or classified as 1-(2-chlorophenyl)-2-isopropylaminoethanol .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O</smiles> is a disaccharide derivative that is 6-O-beta-D-xylopyranosyl-beta-D-glucopyranose having an (R)-mandelonitrile group at the anomeric position. It is a glycoside and a disaccharide derivative. It derives from a (R)-mandelonitrile.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine 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>Cl.OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1</smiles> is A hydrochloride that is the monohydrochloride salt of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has the role of serotonergic antagonist. It has the role of prodrug. It is also related to or classified as hydrochloride.
The molecule <smiles>ClC1=CC(=CC=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O</smiles> is A member of the class of imidazoles that is 1H-imidazole substituted by (4-cyanophenyl)methyl and [4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl groups at positions 1 and 5, respectively. It is a dual inhibitor of FPTase and GGPTase-I. It has the role of antineoplastic agent. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as imidazoles, piperazinone, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)NCCO)O)O</smiles> is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 26-hydroxy group of (26R)-26-hydroxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy fatty amide ascaroside, a N-acylethanolamine and a monocarboxylic acid amide.
The molecule <smiles>CCN1CCN(CC2=CC=C(C=C2)C2=CC3=C(N[C@H](C)C4=CC=CC=C4)N=CN=C3N2)CC1</smiles> is A 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine which adopts an R-configuration. It is a potent inhibitor of human EGFR, VEGFR and HER2 receptor tyrosine kinases and exhibits anticancer and antiangiogenic activity. It has the role of antineoplastic agent. It has the role of trypanocidal drug. It has the role of angiogenesis inhibitor. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of apoptosis inducer. It has the role of epidermal growth factor receptor antagonist. It is also related to or classified as 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine .
The molecule <smiles>OC[C@H](COP([O-])(=O)OC[C@@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 2-acylglycerophospho-(2'-acylglycerol)(1-) obtained by deprotonation of the phosphate OH group of (R,R)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is also related to or classified as 2-acylglycerophospho-(2'-acylglycerol)(1-) .
The molecule <smiles>C1(=C(Cl)C=CC=C1)[C@H](CNC(C)C)O</smiles> is A 1-(2-chlorophenyl)-2-isopropylaminoethanol that has (R)-configuration. It is also related to or classified as 1-(2-chlorophenyl)-2-isopropylaminoethanol .
The molecule <smiles>CC(=O)OC1=CC2=C(S1)CCN(C2)[C@H](C3=CC=CC=C3F)C(=O)C4CC4.Cl</smiles> is a hydrochloride obtained by reaction of (R)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It contains a (R)-prasugrel(1+). It is an enantiomer of a (S)-prasugrel hydrochloride.
The molecule <smiles>[H][C@@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])OCCN2CCC</smiles> is an organic heterotricyclic compound that is (4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-naphtho[1,2-b][1,4]oxazine substituted by propyl and hydroxy groups at positions 4 and 9, respectively. It is a potent dopamine D2-receptor agonist and its hydrochloride salt was under clinical development by Merck & Co as a potential antiparkinsonian agent (now discontinued). It has the role of anticonvulsant. It has the role of antiparkinson drug. It has the role of dopamine agonist.  It is also related to or classified as phenols . It is also related to or classified as organic heterotricyclic compound, tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@H](O)[C@H](N)CO</smiles> is A (2R,3S)-2-aminooctadec-4-ene-1,3-diol in which the double bond has E geochemistry. It is also related to or classified as (2R,3S)-2-aminooctadec-4-ene-1,3-diol .
The molecule <smiles>CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F</smiles> is A pyrroloquinoxaline that is pyrrolo[1,2-a]quinoxaline bearing additional 4-methylpiperazin-1-yl and trifluoromethyl substituents at positions 4 and 7 respectively. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has the role of serotonergic agonist. It is also related to or classified as organofluorine compound . It is also related to or classified as N-arylpiperazine, pyrroloquinoxaline.
The molecule <smiles>C1C[C@]2([C@]([C@]([C@H]1O)(C)C=O)(CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)[H])C(=O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)[H])C)[H])C</smiles> is gypsogenin 28-beta-D-glucoside. Its functional parent is gypsogenin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C</smiles> is a pentacyclic triterpenoid that is oleanane which has a double bond between positions 13 and 18, and in which the hydrogen at the 3beta position is replaced by a hydroxy group. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.
The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and phosphate functions of CMP-N-glycoloyl-beta-neuraminic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O=C1N(C=CC(=N1)N)[C@]2(O[C@H](OC2)CO)[H]</smiles> is troxacitabine. It is also related to or classified as nucleobase-containing molecular entity, carbohydrate derivative.
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)O)O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)OC4[C@H](O[C@H]([C@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O</smiles> is a heteroglycan consisting of beta-(1->4)-linked D-glucose (G) and D-mannose (M) in a proportion of 5:8. The basic polymeric repeating unit has the pattern: GGMMGMMMMMGGM, with branching through beta-(1->3)- and beta-(1->6)-glucosyl linkages. Acetate groups are present on C-6 every 9-19 units of the main chain. It has a role as a nutraceutical.
The molecule <smiles>Cl.CN(C)CCN(Cc1cccs1)c1ccccn1</smiles> is A hydrochloride that is the monohydrochloride salt of methapyrilene. It has the role of sedative. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent. It has the role of carcinogenic agent. Its functional parent is methapyrilene. It is also related to or classified as hydrochloride.
The molecule <smiles>C=1C=C(C=CC1C(C(=O)[O-])C)CC(C(=O)[O-])C</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of carboxyibuprofen. It has the role of drug metabolite. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F</smiles> is A maleate salt that is the dimaleate salt of 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has the role of serotonergic agonist. It has the role of prodrug. It is also related to or classified as maleate salt.
The molecule <smiles>C(C=C)N1C(=O)C(NC1=S)CC(C)C</smiles> is albutoin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)CCCCCCCCCCCC(=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 a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisoheptadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisoheptadecanoyl-CoA.
The molecule <smiles>C1C2CC3C4CC5CC(C14)C(C2)C3C5</smiles> is diamantane.  It is also related to or classified as polycyclic alkane . It is also related to or classified as polycyclic cage.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is also related to or classified as high-mannose oligosaccharide, N-glycan derivative.
The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1C(=C[C@@H](O)C2[C@@H]1[C@@H](C[C@@H](C2)CO)C)C</smiles> is Tanzawaic acid R. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O1C(C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C3=CC(O)=C(OC)C=C3</smiles> is 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.