mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>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)COP(=O)(O)O)O)O)O)O)[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)CO)O[C@@H]5C(O[C@@H]([C@H]([C@@H]5O)O)CO)O)O)O</smiles> is an oligosaccharide phosphate consisting of four alpha(1->3)-linked D-mannose residues, with the residue at the non-reducing end carrying a phosphate group at position 6, and with that at the reducing end being alpha(1->2)-linked to a further D-mannose residue; prepared from the phosphomannan fraction of Hansenula holstii. It has the role of epitope. It is also related to or classified as oligosaccharide phosphate.
The molecule <smiles>[C@H](CCCC([O-])=O)(/C=C/C=C\C[C@H](/C=C/C=C\CCCCC)O)O</smiles> is an icosanoid anion that is the conjugate base of 5(S),11(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as dihydroxyicosatetraenoate . It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>C1([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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is also related to or classified as oligosaccharide phosphate, glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>C1=CC2=C(C=C1)[N+](=C(C(C2(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)=O)C)[O-]</smiles> is A member of the class of quinoline N-oxides that is 4-hydroxy-2-methyl-3-oxo-3,4-dihydroquinoline-1-oxide carrying an additional (2E,6E)-farnesyl group at position 4. It has the role of bacterial metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone .    It is also related to or classified as tertiary alcohol . It is also related to or classified as quinoline N-oxide, cyclic ketone, olefinic compound.
The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C\C=C/C=C/[C@H](CCCCC)O)O)([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 5(S),15(S)-DiHETE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. It is also related to or classified as dihydroxyicosatetraenoate . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O</smiles> is sedoheptulose 1-phosphate. Its functional parent is sedoheptulose. It is also related to or classified as ketoheptose phosphate.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(=O)C</smiles> is A cyclic tetrapyrrole anion that is obtained from 3-acetylchlorophyllide a via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](CCCCC)O)O)([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 5(S),15(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as dihydroxyicosatetraenoate . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C1([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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is also related to or classified as oligosaccharide phosphate, glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>C(\CC)=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 11(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It has the role of algal metabolite.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as HEPE(1-), icosanoid anion.
The molecule <smiles>C(=O)(CN)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC=3C=CC=CC3</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-phenylalanine with the amino group of 2-naphthylamine. It has the role of chromogenic compound. It is also related to or classified as dipeptide . It is also related to or classified as N-(2-naphthyl)carboxamide .
The molecule <smiles>C(CC/C=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CC)O)(=O)[O-]</smiles> is A hydroxy polyunsaturated fatty acid anion that is the conjugate base of 17(R)-HDoHE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxydocosahexaenoate, hydroxy fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C(\CC)=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCCCC(=O)[O-])O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (13R)-hydroxy-(7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an intermediate in 13-series resolvins biosynthesis from DPA (omega-3). It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is also related to or classified as hydroxydocosapentaenoate.
The molecule <smiles>C=1C=CC=C(C1)C[C@@H](C(N2[C@H](C(=O)N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)C(C)C)=O)C)=O)CC(C)C)=O)CCC2)=O)NC([C@H](CC3=CNC=4C=CC=CC34)NC([C@H](C(O)C)NC([C@@H](NC([C@H](CC5=CNC=6C=CC=CC56)NC([C@@H](NC([C@@H](N)C(C)C)=O)CO)=O)=O)CCCCN)=O)=O)=O</smiles> is A twelve-membered polypeptide comprising the sequence Val-Ser-Trp-Lys-Thr-Trp-Phe-Pro-Asn-Leu-Ala-Val. It is also related to or classified as polypeptide .
The molecule <smiles>C1([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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COP(=O)(O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is also related to or classified as oligosaccharide phosphate, glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CC(C)C)=O)CCCCN)=O)CC=2C=CC=CC2)=O)CC3=CNC4=C3C=CC=C4)CC(=O)O)=O)CCCNC(=N)N)=O)CC5=CNC6=C5C=CC=C6)=O)C(C)C)([C@H](CCC(=O)N)NC(=O)[C@H]7N(CCC7)C([C@@H](N)C(CC)C)=O)=O</smiles> is A twelve-membered polypeptide comprising the sequence Ile-Pro-Gln-Val-Trp-Arg-Asp-Trp-Phe-Lys-Leu-Pro. It is also related to or classified as polypeptide .
The molecule <smiles>C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P(O)(=O)O)(Cl)Cl)(=O)O)(=O)O)NCCSC)SCCC(F)(F)F</smiles> is A nucleoside triphosphate analogue that is 5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine carrying additional 2-(methylsulfanyl)ethyl and (3,3,3-trifluoropropyl)sulfanyl substituents at positions N6 and C2 respectively. Used (in the form of its tetrasodium salt) as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has the role of platelet aggregation inhibitor. It has the role of P2Y12 receptor antagonist. It is a conjugate acid of cangrelor(4-).  It is also related to or classified as organochlorine compound .  It is also related to or classified as organofluorine compound . It is also related to or classified as aryl sulfide, adenosine 5'-phosphate, nucleoside triphosphate analogue, secondary amino compound.
The molecule <smiles>C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P([O-])(=O)[O-])(Cl)Cl)(=O)[O-])(=O)[O-])NCCSC)SCCC(F)(F)F</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of cangrelor. It is also related to or classified as organophosphate oxoanion, organophosphonate oxoanion.
The molecule <smiles>C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P([O-])(=O)[O-])(Cl)Cl)(=O)[O-])(=O)[O-])NCCSC)SCCC(F)(F)F.[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the tetrasodium salt of cangrelor. Used as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has the role of platelet aggregation inhibitor. It has the role of P2Y12 receptor antagonist. It is also related to or classified as organic sodium salt.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC[C@H](N)C(O)=O)NC(C)=O)O)O)CO</smiles> is an O-glycosyl-L-serine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is also related to or classified as O-glycosyl-L-serine . It is also related to or classified as monosaccharide derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> is A cyclic tetrapyrrole anion that is that carbide ion obtained from geranylgeranyl bacteriochlorophyllide a via removal of the acidic proton at position 21. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). Its functional parent is bacteriochlorophyllide a(2-). It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F</smiles> is A member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has the role of antineoplastic agent. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as organoiodine compound . It is also related to or classified as difluorobenzene . It is also related to or classified as piperidines, aromatic amine, N-acylazetidine, secondary amino compound.
The molecule <smiles>C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F.C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F.C(\C(O)=O)=C/C(O)=O</smiles> is A fumarate salt prepared from cobimetinib by reaction of one molecule of fumaric acid for every two molecules of cobimetinib. An inhibitor of mitogen-activated protein kinase that is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has the role of antineoplastic agent. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as organoammonium salt, fumarate salt.
The molecule <smiles>C12=C(C(=CC=C1N(C(=N2)NC=3C(=CC(=CC3)F)F)C)OC=4C=CN=C(C4)NC(C)=O)C</smiles> is A memger of the class of benzimidazoles that is benzimidazole that is substituted by methyl groups at positions 1 and 4, by a 2,4-difluoroanilino group at position 2, and by a (2-acetamidopyridin-4-yl)oxy group at position 5. It is a type II JAK2 inhibitor with antineoplastic activity. It has the role of antineoplastic agent. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor.      It is also related to or classified as difluorobenzene . It is also related to or classified as acetamides, benzimidazoles, pyridines, aromatic amine, aromatic ether, secondary amino compound.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)/C(/[C@H]4C)=C\C)C(=C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is obtained from bacteriochlorophyllide g via deprotonation of the carboxy group and formation of a carbide ion. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C1(=C(N=CC(=N1)N(CCCCOCC(NS(C)(=O)=O)=O)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is A member of the class of pyrazines that is N-(methanesulfonyl)-2-{4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetamide carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. An orphan drug used for the treatment of pulmonary arterial hypertension. It is a prodrug for ACT-333679 (the free carboxylic acid). It has the role of vasodilator agent. It has the role of prodrug. It has the role of platelet aggregation inhibitor. It has the role of orphan drug. It has the role of prostacyclin receptor agonist. Its functional parent is ACT-333679. It is also related to or classified as ether . It is also related to or classified as monocarboxylic acid amide .    It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as aromatic amine, pyrazines, tertiary amino compound.
The molecule <smiles>C1(=C(N=CC(=N1)N(CCCCOCC(O)=O)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is A member of the class of pyrazines that is {4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetic acid carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. The active metabolite of selexipag, an orphan drug used for the treatment of pulmonary arterial hypertension. It has the role of vasodilator agent. It has the role of drug metabolite. It has the role of platelet aggregation inhibitor. It has the role of orphan drug. It has the role of prostacyclin receptor agonist.  It is also related to or classified as ether .  It is also related to or classified as sulfonamide . It is also related to or classified as monocarboxylic acid, aromatic amine, pyrazines, tertiary amino compound.
The molecule <smiles>C=1(S(N(CC=2C=CC(=CC2)C3=CC=CC(=C3)S(C)(=O)=O)CCC=4C=C(C=CC4)Br)(=O)=O)C(=CC(=CC1C)C)C</smiles> is A sulfonamide resulting from the formal condensation of the sulfonic acid group of mesitylene-2-sulphonic acid with the amino group of 2-(m-bromophenyl)ethylamine in which the nitrogen is substituted by a 4-[m-(methylsulfonyl)phenyl]benzyl group. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of liver X receptor inverse agonist. It is also related to or classified as sulfonamide . It is also related to or classified as sulfone . It is also related to or classified as bromobenzenes.
The molecule <smiles>[C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O.O</smiles> is A hydrate that is the monohydrate form of calcipotriol. It is used in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has the role of antipsoriatic. It is also related to or classified as hydrate.
The molecule <smiles>O1[C@H](CN(C[C@H]1C)C2=NC=C(C=C2)NC(C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F)=O)C.P(=O)(O)(O)O.P(=O)(O)(O)O</smiles> is A phosphate salt obtained by reaction sonidegib with two equivalent of phosphoric acid. Used for treatment of locally advanced basal cell carcinoma. It has the role of Hedgehog signaling pathway inhibitor. It has the role of antineoplastic agent. It has the role of SMO receptor antagonist. It is also related to or classified as phosphate salt.
The molecule <smiles>C=1C=CC(=CC1)C[C@@H](C(N2[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC=3N=CNC3)=O)CCSC)=O)CO)CCC2)=O)NC([C@H](CC4=CNC5=C4C=CC=C5)NC([C@@H](NC([C@H](CC6=CNC=N6)NC([C@H](CC7=CC=CC=C7)NC(=O)[C@H]8N(C([C@@H](NC([C@H](CC9=CC=C(C=C9)O)N)=O)CO)=O)CCC8)=O)=O)CCCCN)=O)=O</smiles> is A twelve-membered polypeptide comprising the sequence Tyr-Ser-Pro-Phe-His-Lys-Trp-Phe-Pro-Ser-Met-His. It is also related to or classified as polypeptide .
The molecule <smiles>C1=C(C=C(C=C1)C(F)(F)F)N2CCN(CC2)CCN3C4=C(NC3=O)C=CC=C4</smiles> is an N-alkylpiperazine that is 1-[2-(1,3-dihydro-2-oxobenzimidazol-1-yl)ethyl]piperazine in which the remaining amino proton is replaced by a 3-(trifluoromethyl)phenyl group. A multifunctional serotonin agonist and antagonist which is used for the treatment of pre-menopausal women with hypoactive sexual desire disorder. It has the role of antidepressant. It has the role of serotonergic agonist. It has the role of serotonergic antagonist.  It is also related to or classified as organofluorine compound . It is also related to or classified as benzimidazoles, N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>O1[C@H](CN(C[C@H]1C)C2=NC=C(C=C2)NC(C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F)=O)C</smiles> is A member of the classo of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxylic acid with the amino group of 6-(2,6-dimethylmorpholin-4-yl)pyridin-3-amine. Used (as its phosphate salt) for treatment of locally advanced basal cell carcinoma. It has the role of Hedgehog signaling pathway inhibitor. It has the role of antineoplastic agent. It has the role of SMO receptor antagonist.    It is also related to or classified as organofluorine compound . It is also related to or classified as benzamides, biphenyls, aromatic ether, aminopyridine, morpholines, tertiary amino compound.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]([C@H](N)C(O)=O)C)NC(C)=O)O)O)CO</smiles> is an O-glycosyl-L-threonine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is also related to or classified as O-glycosyl-L-threonine, monosaccharide derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3[NH2+]CCCC3)=O)NC4=CC=C(C=C4F)I)F)F</smiles> is an organic cation obtained by protonation of the secondary amino group of cobimetinib. It is a conjugate acid of cobimetinib. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)=O</smiles> is A polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-oxo-DoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has the role of human xenobiotic metabolite.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as oxodocosahexaenoate, oxo fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>[Cl-].[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1</smiles> is selegiline hydrochloride. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It has the role of antiparkinson drug. It has the role of dopaminergic agent.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as hydrochloride.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]([C@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is A member of the class of validamycins that is validamycin A in which the pro-R hydrogen at the unsubstituted position of the cycloxexane ring has been replaced by a hydroxy group. It is also related to or classified as secondary amino compound, validamycins, antibiotic fungicide, polyol.
The molecule <smiles>C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=[NH2+]</smiles> is A carboxamidinium ion obtained by protonation of the amidine function of tipiracil. It is a conjugate acid of tipiracil. It is also related to or classified as carboxamidinium ion.
The molecule <smiles>N1(C(N(C(C2(N(C(N=C12)=O)C)O)=O)C)=O)C</smiles> is A member of the class of oxopurines that is 5-hydroxyisouric acid carrying three additional methyl substituents at positions 1, 3 and 7. It has the role of bacterial xenobiotic metabolite. Its functional parent is 5-hydroxyisouric acid. It is also related to or classified as oxopurine.
The molecule <smiles>C1=CC2=C(C=C1)N(C3(C(C2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O3)C)O</smiles> is an epoxide resulting from the oxidation of the double bond at the 2-3 position of aurachin C. Its functional parent is aurachin C.   It is also related to or classified as epoxide . It is also related to or classified as hydroxylamines, organic heterotricyclic compound, aromatic ketone.
The molecule <smiles>C1(=C(C(=CC=C1O)Cl)Cl)O</smiles> is A dichlorocatechol that is catechol in which the hydrogens at positions 3 and 4 are replaced by chlorines. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as dichlorocatechol.
The molecule <smiles>C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=N.Cl</smiles> is A hydrochloride obtained by combining tipiracil with one equivalent of hydrochloric acid. Used in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has the role of antineoplastic agent. It has the role of EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It is also related to or classified as iminium salt, hydrochloride.