mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>N(C(C(O)=O)=O)C1=C(Cl)C(NC(C(O)=O)=O)=CC(=C1)C#N</smiles> is lodoxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>N[C@H](CCN[C@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O</smiles> is (S,R,R)-nicotianamine. Its functional parent is (S)-azetidine-2-carboxylic acid. It is also related to or classified as nicotianamine .
The molecule <smiles>S(NC(NC1CCCCC1)=O)(=O)(=O)C2=CC(N)=C(C=C2)C</smiles> is metahexamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>N[C@@H](CCN[C@@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O</smiles> is (R,S,S)-nicotianamine. Its functional parent is (R)-azetidine-2-carboxylic acid. It is also related to or classified as nicotianamine .
The molecule <smiles>C(NCCN(CC)CC)(=O)C1=C(OCC=C)C=C(C=C1)Cl</smiles> is alloclamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C(C)[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=CC(CC4)=O)[H])[H])[H])(C=C[C@]2(C#C)O)[H]</smiles> is gestodene. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>[C@H]([C@H]([C@@H](CBr)O)O)([C@H](CBr)O)O</smiles> is mitolactol. It is also related to or classified as alcohol . It is also related to or classified as organobromine compound .
The molecule <smiles>[O-]C(=O)[C@H](CC[NH+]1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O</smiles> is conjugate base of 3''-deamino-3''-oxonicotianamine. It is also related to or classified as tricarboxylic acid anion.
The molecule <smiles>O(C(C(C)C)=O)C1=C(OC(C(C)C)=O)C=C(C=C1)CCNC</smiles> is ibopamine. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>N(S(=O)(=O)C1=CC=C(C=C1)N)C=2N=C(CC)N=C(N2)CC</smiles> is sulfasymazine.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>C(OC(C(O)=O)(C)C)C1=CC=C(C=C1)C2=CC=C(C=C2)Cl</smiles> is clobuzarit.  It is also related to or classified as organochlorine compound . It is also related to or classified as biphenyls.
The molecule <smiles>COc1cc2ccc1Oc1cc(ccc1O)\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\2</smiles> is Codonocarpine. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=CCCCCC=C</smiles> is an alkadiene that is octane carrying two double bonds at positions 1 and 7. It is also related to or classified as alkadiene .
The molecule <smiles>C(NS(=O)(=O)C1=CC=C(C=C1)N)(=O)C2=CC(C)=C(C=C2)C</smiles> is xyloylsulfamine.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>C(OCCN(C)C)(C)(C1=CC=C(C=C1)Cl)C2=CC=CC=C2</smiles> is chlorphenoxamine. It has the role of anticoronaviral agent. It is also related to or classified as diarylmethane.
The molecule <smiles>[Ni++].C1CNCCNCCCNCCNC1</smiles> is (1,4,8,11-tetraazacyclotetradecane)nickel(2+).  It is also related to or classified as coronate . It is also related to or classified as nickel coordination entity.
The molecule <smiles>CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)NC1=CC=C(Cl)C=C1C(=O)CCC(O)=O</smiles> is A 4-oxo monocarboxylic acid that is 4-oxobutanoic acid substituted at position 4 with a 5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl group. An oxobutyric acid metabolite of the vasopressin V2-receptor antagonist tolvaptan. It has the role of drug metabolite. Its functional parent is tolvaptan.  It is also related to or classified as benzenedicarboxamide . It is also related to or classified as 4-oxo monocarboxylic acid.
The molecule <smiles>CCN1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12</smiles> is piroheptine. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It is also related to or classified as carbotricyclic compound, N-alkylpyrrolidine.
The molecule <smiles>S(OCC1OC(OC2OC(C(O)C(O)C2O)CO)(C(O)C1O)CO)(O)(=O)=O</smiles> is {[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}sulfonic acid. It is also related to or classified as carbohydrate sulfate, disaccharide derivative.
The molecule <smiles>C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)O)[H])(CC[C@]1(CC(C=C2C)=O)[H])[H])[H]</smiles> is methenolone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C(=C\SC)(\C1=C(OCCCCC)C=CC=C1)/N2C=C[NH+]=C2</smiles> is an imidazolium ion resulting from the protonation  of the nitrogen at position 3 of the imidazole group of neticonazole. It is a conjugate acid of neticonazole. It is also related to or classified as imidazolium ion.
The molecule <smiles>C(=C\SC)(\C1=C(OCCCCC)C=CC=C1)/N2C=CN=C2</smiles> is an enamine that is ethene which is substituted at positions 1, 1, and 2 by o-pentoxyphenyl, 1H-imidazol-1-yl, and methylthio groups, respectively (the E isomer). An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan (generally as the corresponding hydrochloride salt) as an antifungal drug for the treatment of superficial skin infections. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It has the role of antifungal drug.   It is also related to or classified as enamine . It is also related to or classified as methyl sulfide . It is also related to or classified as benzenes, aromatic ether, imidazole antifungal drug, conazole antifungal drug, imidazoles.
The molecule <smiles>N(=C/C1=CC=C(C=C1)/C=N/C2C(=O)NOC2)\C3C(=O)NOC3</smiles> is terizidone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC\C=[S+]/[O-]</smiles> is A propanethial S-oxide in which the double bond adopts a Z-configuration. It is also related to or classified as (Z)-alkanethial S-oxide . It is also related to or classified as propanethial S-oxide .
The molecule <smiles>[H]C(CCN(C)C)=C1C2=C(SC=C2)SCC2=C1C=CC=C2</smiles> is an organic heterotricyclic compound that is 4,9-dihydrothieno[2,3-c][2]benzothiepine substituted by a 3-(dimethylamino)propylidene group at position 4. It has the role of H1-receptor antagonist. It has the role of platelet aggregation inhibitor. It has the role of anti-allergic agent. It has the role of antiemetic. It is also related to or classified as organic heterotricyclic compound, organosulfur heterocyclic compound, tertiary amino compound, olefinic compound.
The molecule <smiles>CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C</smiles> is A cyclopropanecarboxylate ester obtained by formal condensation between  2,2,3,3-tetramethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has the role of agrochemical. It has the role of pyrethroid ester insecticide. It has the role of pyrethroid ester acaricide. Its functional parent is 2,2,3,3-tetramethylcyclopropanecarboxylic acid. It is also related to or classified as aromatic ether, cyclopropanecarboxylate ester.
The molecule <smiles>CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)NC1=CC=C(Cl)C=C1C(O)CCC(O)=O</smiles> is A 4-hydroxy monocarboxylic acid that is 4-hydroxybutanoic acid substituted at position 4 with a 5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl group. An hydroxybutyric acid metabolite of the vasopressin V2-receptor antagonist tolvaptan. It has the role of drug metabolite. Its functional parent is tolvaptan.  It is also related to or classified as benzenedicarboxamide . It is also related to or classified as 4-hydroxy monocarboxylic acid.
The molecule <smiles>O=C1C(SC(N1CC)=CC(OCC)=O)N2CCCCC2</smiles> is piprozolin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCOC(=O)OC1=C(C(=O)N(C)C11CCN(CC1)OC)C1=C(C)C=C(Cl)C=C1C</smiles> is an azaspiro compound that is 1-methoxypiperidine which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 1, 3 and 4 by methyl, 4-chloro-2,6-dimethylphenyl and (ethoxycarbonyl)oxy groups, respectively. It is a proinsecticide developed by Syngenta and used to protect a wide range of crops from some of the most damaging, difficult to control sucking pests such as aphids, whiteflies, Pysllids, armoured scales, soft scales, spider mites, rust mites, and red mites including California red scale, green peach aphid (Myzus persicae), tobacco whitefly etc. It has the role of proinsecticide. It has the role of agrochemical. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is also related to or classified as tetramic acids, azaspiro compound, carbonate ester, monochlorobenzenes.
The molecule <smiles>O=C1NC2=C(C(=NC1)C3=CC=CC=C3)C4=C(S2)CCCC4</smiles> is bentazepam. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1OCOCO1</smiles> is A saturated organic heteromonocyclic parent that is cyclohexane in which the carbon atoms at positions 1, 3 and 5 are replaced by oxygen atoms.  It is also related to or classified as trioxane . It is also related to or classified as saturated organic heteromonocyclic parent.
The molecule <smiles>COCCCNc1nc(NCCCOC)nc(OC)n1</smiles> is methometon. It has the role of herbicide. Its functional parent is 6-methoxy-1,3,5-triazine-2,4-diamine. It is also related to or classified as diamino-1,3,5-triazine, methoxy-1,3,5-triazine.
The molecule <smiles>S(N)(=O)(=O)C1=CC(N)=C(C=C1)[As](O)(O)=O</smiles> is sulfarside.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>O=C(NC(C1=CC=CC=C1)(C)C)C=2C=3C(N(CCCCC(O)=O)C2)=CC=CC3</smiles> is CUMYL-PICA N-pentanoic acid metabolite. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>[C@@H]([C@H](NC(CN=[N+]=[N-])=O)CO)(O)C1=CC=C(C=C1)[N+](=O)[O-]</smiles> is azidamfenicol. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H](/C=N/NC(=O)C=1C=CN=CC1)(O)[C@@]2([C@H](O)[C@@H](C(O2)=O)O)[H]</smiles> is glyconiazide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>ONCC(O)=O</smiles> is N-hydroxyglycine. Its functional parent is glycine. It is also related to or classified as N-hydroxy-alpha-amino-acid .
The molecule <smiles>C[C@@]12[C@]([C@]3(C(C=C1)=C4C(CC3)=CC(CC4)=O)[H])(CC[C@]2(C#C)O)[H]</smiles> is norgestrienone. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>c1cnncn1</smiles> is 1,2,4-triazine. It is also related to or classified as triazine . It is also related to or classified as 1,2,4-triazines.
The molecule <smiles>S(NC1=NC(=O)N(C=C1)CC)(=O)(=O)C2=CC=C(C=C2)N</smiles> is sulfacytine.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\C=C5/N=C(C(\C=C\C(O)=O)=C/5C)C5=c6c(C(=O)C5C(=O)OC)c(C)c(=CC1=N\2)n6[Mg]n34</smiles> is chlorophyll c1. It is also related to or classified as methyl ester . It is also related to or classified as chlorophyll . It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>O(C1=CC(=C(C2=CC=C(OC)C=C2)C=C1)C#N)C</smiles> is 4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CC[C@@H]([C@@H](C)C1=CC=C(O)C(F)=C1)C1=CC=C(O)C(F)=C1</smiles> is A 4,4'-pentane-2,3-diylbis(2-fluorophenol) that has (2R,3S)-stereoconfiguration. It is also related to or classified as 4,4'-pentane-2,3-diylbis(2-fluorophenol) .
The molecule <smiles>CC[C@H]([C@H](C)C1=CC=C(O)C(F)=C1)C1=CC=C(O)C(F)=C1</smiles> is A 4,4'-pentane-2,3-diylbis(2-fluorophenol) that has (2S,3R)-stereoconfiguration. It is also related to or classified as 4,4'-pentane-2,3-diylbis(2-fluorophenol) .
The molecule <smiles>O=C1N2C(N=C3[C@@]1(O)C=CC=CO3)=C(NC([C@@H]2CC4=CC=CC=C4)=O)C(CC)C</smiles> is Brevianamide L. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=C(O)C(CC4)=O)[H])[H])[H])(CC[C@@H]2O)[H]</smiles> is oxabolone. It has the role of estrogen. It is also related to or classified as steroid .
The molecule <smiles>S(=O)(=O)(NC(=O)[C@@H](N)[C@H](CC)C)CC(=O)N[C@]1(C(=O)O)[C@H]2[C@H](C(C(=O)N)=CN(C2)C)C[C@@H]1OC(=O)[C@@H](N)[C@H](C3=CC=CC=C3)C</smiles> is SB-203208. It is a conjugate acid of SB-203208(1-). It is also related to or classified as isoleucine derivative.
The molecule <smiles>C(CC[NH+](C)C)(O)(C1=C(Cl)C=CC=C1)C2=CC=CC=C2</smiles> is clofedanol(1+). It is a conjugate acid of clofedanol. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is Cy5-monofunctional dye(1-). It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as Cy5 dye .
The molecule <smiles>COC(=O)C1C(=O)c2c(C)c3=CC4=N\C(=C/c5c(C=C)c(C)c6\C=C7/N=C(C(\C=C\C(O)=O)=C/7C)C1=c2n3[Mg]n56)\C(C)=C4C=C</smiles> is chlorophyll c2. It is also related to or classified as methyl ester . It is also related to or classified as chlorophyll . It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>C(CCN(C)C)(O)(C1=C(Cl)C=CC=C1)C2=CC=CC=C2</smiles> is A diarylmethane that is 2-chlorophenyl(phenyl)methane substituted on the methane carbon by a 2-(dimethylamino)ethyl group. Used in the treatment of dry cough, it suppresses the cough reflex by a direct effect on the cough centre in the medulla of the brain. It has the role of antitussive. It is also related to or classified as tertiary amino compound, diarylmethane.
The molecule <smiles>C(OC(=O)C=1C=CC=NC1)(C(C)C)C2=CC=C(C=C2)Cl</smiles> is nicoclonate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C(C(N(C)C)C)N1C2=C(SC=3C1=NC=CC3)C=CC=C2</smiles> is isothipendyl. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>[H]C(=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion derived from a Cy3 dye. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as Cy3 dye .
The molecule <smiles>C(CCN(C)C)N1C2=C(SC=3C1=NC=CC3)C=CC=C2</smiles> is prothipendyl. It is also related to or classified as aromatic amine, tertiary amino compound.
The molecule <smiles>O=C1C(SC(N1C)=CC(OCC)=O)N2CCCCC2</smiles> is etozolin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(NCCC=1N=CC=CC1)C=2C(N)=CC=CC2</smiles> is N1-[2-(2-pyridyl)ethyl]-2-aminobenzamide. Its functional parent is anthranilic acid. It is also related to or classified as benzamides.
The molecule <smiles>O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1</smiles> is A member of the class of thiadiazinanes that is 1,2,4-thiadiazinane 1,1-dioxide substituted by a (1,1-dioxido-1,2,4-thiadiazinan-4-yl)methyl group at position 4. It is a broad-spectrum antiseptic used as lock therapy solution in patients with long term central venous catheters for the prevention of catheter related bloodstream infections. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of antiseptic drug. It has the role of anti-inflammatory agent. It is also related to or classified as sulfone . It is also related to or classified as thiadiazinane.
The molecule <smiles>CC\C=[S+]\[O-]</smiles> is A propanethial S-oxide in which the double bond adopts an E-configuration. It is also related to or classified as propanethial S-oxide .
The molecule <smiles>C(CO)(Br)(Br)Br</smiles> is tribromoethanol. It is also related to or classified as alcohol . It is also related to or classified as organobromine compound .
The molecule <smiles>[H]C(=O)c1c(C)c2\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=c4c(C(=O)[C@@H]3C(=O)OC)c(C)c3=CC5=N\C(=C/c1n2[Mg]n43)\C(C)=C5CC</smiles> is chlorophyll d. It is also related to or classified as methyl ester . It is also related to or classified as chlorophyll .
The molecule <smiles>O=C1NC(CC=2C=3C(NC2)=CC=CC3)C(=O)NC1CC=4C=5C(NC4)=CC=CC5</smiles> is 3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(=O)(N1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=N3</smiles> is piberaline. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C(OCCN(C)C)(=O)C1=C(O)C=C(C=C1)NCCCC</smiles> is hydroxytetracaine. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>N(C(C)=O)C1=CC([As](=O)(O)O)=CC=C1O</smiles> is acetarsol. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>c1nc2ncnc3ncnc(n1)n23</smiles> is tri-s-triazine. It is also related to or classified as mancude organic heterotricyclic parent, heptaazaphenalene.
The molecule <smiles>C=1(C(=CC=CC1C)C)NC(CC23CCCN3CCC2)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the amino group of 2,6-dimethylaniline with the carboxy group of (tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetic acid. It is a sodium channel blocker which is used as an antiarrhythmic drug for the management of atrial tachyarrhythmias in Japan. It has the role of anti-arrhythmia drug. It has the role of sodium channel blocker. It is also related to or classified as secondary carboxamide . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O</smiles> is a steroid ester, a 20-oxo steroid, an acetate ester, a 17alpha-hydroxy steroid, an 11-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a prednisone.
The molecule <smiles>OC1=CC=C(C=C1S([O-])(=O)=O)C1(OC(=O)C2=C(Br)C(Br)=C(Br)C(Br)=C12)C1=CC=C(O)C(=C1)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of both sulfonyl groups of bromosulfophthalein. It has the role of dye. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C=1(C=C(C=CC1O)[C@H]([C@H](OC2=CC=C(C=C2OC)/C=C/CO)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)O)OC</smiles> is (2R,3R)-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propyl beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC/C=C\\CCCCCCCC(=O)O</smiles> is a tetradecenoic acid in which the double bond is at the 9-10 position and has Z configuration. Myristoleic acid has been isolated from Serenoa repens and has cytotoxic and apoptosis-inducing effects. It has a role as an apoptosis inducer, a plant metabolite and an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a tetradecenoic acid and a long-chain fatty acid. It is a conjugate acid of a myristoleate.
The molecule <smiles>COC=1C=C(C(=C(C1NS(C2(CC2)C[C@](CO)([H])O)(=O)=O)NC=3C=CC(=CC3F)I)F)F</smiles> is refametinib is an orally bioavailable selective MEK inhibitor with potential antineoplastic activity. Refametinib specifically inhibits mitogen-activated protein kinase kinase 1 (MAP2K1 or MAPK/ERK kinase 1), resulting in inhibition of growth factor-mediated cell signaling and tumor cell proliferation. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C</smiles> is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid, a secondary alcohol and a tricyclic triterpenoid.
The molecule <smiles>[31Si]</smiles> is the radioactive isotope of silicon with relative atomic mass 30.975363, half-life of 2.62 hours and nuclear spin (3)/2.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10R)-12-[(2R)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)NCCO)O)O)O</smiles> is an N-acylethanolamine compound formed by a condensation of prostaglandin F2alpha and ethanolamine. It is a N-acylethanolamine and a prostaglandins Falpha. It derives from a prostaglandin F2alpha.
The molecule <smiles>CC1=CC(=C2C(=C1)O[C@@]3([C@@H](C=CC=C3C2=O)O)C(=O)OC)O</smiles> is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Emericella nidulans var lata and Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antimicrobial agent, an antineoplastic agent and a Penicillium metabolite. It is a member of xanthones, a member of phenols and a methyl ester.
The molecule <smiles>C=1C=C(C=CC1CC2(C(C3=C(C=C(C=C3O2)O)OC4C(C(C(C(CO)O4)O)O)O)=O)O)O</smiles> is 2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-2,3-dihydro-1-benzofuran-4-yl hexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as aurones .
The molecule <smiles>CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=C(C=C3)OC(=O)C4=CC=CC=C4)OC</smiles> is benzoic acid [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-methoxyphenyl] ester. It is also related to or classified as pyranopyrazole, benzoate ester.
The molecule <smiles>CC(N)COC(=O)C(CCCCN)NC(=O)CC1=C(NC2=C1C=CC1=C2C=CC=C1)C1=CC=C2C=CC=CC2=C1</smiles> is A benzoindole that is 1H-benzo[g]indole substituted by naphthalen-2-yl and 2-({(2R)-6-amino-1-[(2S)-2-aminopropoxy]-1-oxohexan-2-yl}amino)-2-oxoethyl groups at positions 2 and 3, respectively. It is a selective nonpeptidic agonist of the somatostatin subtype-5 (SST5) receptor with Ki of 0.4 nM. It has the role of somatostatin receptor agonist. It has the role of hypoglycemic agent. It has the role of neuroprotective agent. It is also related to or classified as secondary carboxamide .  It is also related to or classified as carboxylic ester . It is also related to or classified as naphthalenes, benzoindole, primary amino compound.
The molecule <smiles>C1=CC=C(C(=C1)C2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]</smiles> is biphenyl substituted with nitro groups at the 2- and 2'-positions. It is a member of biphenyls and a C-nitro compound.