mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O</smiles> is A chromanol that is 6-hydroxychromane which is substituted by a carboxy group at position 2 and by methyl groups at positions 2, 5, 7, and 8. A cell-permeable, water-soluble analogue of vitamin E, it is used as a standard for measuring the antioxidant capacity of complex mixtures. It has the role of ferroptosis inhibitor. It has the role of antioxidant. It has the role of radical scavenger. It has the role of neuroprotective agent. It has the role of Wnt signalling inhibitor.   It is also related to or classified as phenols . It is also related to or classified as chromanol, monocarboxylic acid.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O</smiles> is A sixteen membered polypeptide consisting of Ala, Leu, Trp, Lys, Asn, Met, Leu, Lys, Gly, Ile, Gly, Lys, Leu, Ala, Gly and Lys-NH2 residues joined in sequence. A fragment of the amphibian skin peptide dermaseptin s3.  It is also related to or classified as polypeptide . It is also related to or classified as peptidyl amide.
The molecule <smiles>C[C@@H](CCc1ccc(O)cc1)NC[C@H](O)c1ccc(O)cc1</smiles> is A 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which the carbon bearing the hydroxy group has R configuration while the remaining stereocentre has S configuration. It is also related to or classified as 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol .
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]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 an amino nonasaccharide that is the linear hexasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the branched trisaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man attached at position 6. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide, (Hex)6,7(HexNAc)2.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1OCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12</smiles> is biotin linked to the alpha-gal epitope through a 6-amino-N-(3-hydroxypropyl)hexanamide spacer. It is also related to or classified as biotins.
The molecule <smiles>Cc1ccc2C=C3C=CC(CCCCCCCCCCCC(O)=O)=[N+]3[B-](F)(F)n12</smiles> is A BODIPY compound that is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene substituted at position 5 by a methyl group and at position 3 by a 11-carboxyundecyl group. It has the role of fluorochrome. Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene. It is also related to or classified as monocarboxylic acid, BODIPY compound.
The molecule <smiles>[Br-].CCCC[n+]1ccc2c(c1-c1ccccc1Cl)n(Cc1ccccc1)c1ccccc21</smiles> is an organic bromide salt having 9-benzyl-2-butyl-1-(2-chlorophenyl)-9H-beta-carbolin-2-ium as the counterion. It has the role of antineoplastic agent. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as organic bromide salt.
The molecule <smiles>Cc1ccc(C)c(c1)-n1cnc2cc(ccc12)C(=O)NCc1ccccc1Cl</smiles> is an aromatic amide obtained by the formal condensation of the carboxy group of 1-(2,5-dimethylphenyl)benzimidazole-5-carboxylic acid with the amino group of 2-chlorobenzylamine.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as benzimidazoles, aromatic amide, monochlorobenzenes.
The molecule <smiles>C[C@@H](CCc1ccc(O)cc1)NC[C@@H](O)c1ccc(O)cc1</smiles> is A 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which both stereocentres have S configuration. It is also related to or classified as 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol .
The molecule <smiles>[Br-].CCCC[n+]1ccc2c(c1)n(Cc1ccccc1)c1ccccc21</smiles> is an organic bromide salt having 9-benzyl-2-butyl-9H-beta-carbolin-2-ium as the counterion. It is also related to or classified as organic bromide salt.
The molecule <smiles>C[C@H](CCc1ccc(O)cc1)NC[C@H](O)c1ccc(O)cc1</smiles> is A 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which both stereocentres have R configuration. It is the most active of the four diastereoisomers that make up the animal feed additive ractopamine. It has the role of beta-adrenergic agonist. It has the role of animal growth promotant. It is also related to or classified as 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol .
The molecule <smiles>COc1cc2cc([nH]c2c(OC)c1OC)C(=O)Nc1cc(N)c2ccccc2c1CCCl</smiles> is an indolecarboxamide obtained by the formal condensation of the carboxy group of 5,6,7-trimethoxyindole-2-carboxylic acid with the 2-amino group of 1-(2-chloroethyl)-2,4-diaminonaphthalene. It has the role of antineoplastic agent.   It is also related to or classified as organochlorine compound . It is also related to or classified as aromatic amine, aromatic ether, indolecarboxamide.
The molecule <smiles>CCCC[n+]1ccc2c(c1-c1ccccc1Cl)n(Cc1ccccc1)c1ccccc21</smiles> is an organic cation that is DH334 lacking the bromide couterion. It has the role of antineoplastic agent. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as organic cation.
The molecule <smiles>Cc1nc2c(nc(N)nc2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C</smiles> is A member of the family of pteridines that is 2-amino-6,7-dimethyl-4-oxo-4,8-dihydropteridine in which the hydrogen at position 8 is replaced by a D-ribityl group. Its functional parent is ribitol. It is also related to or classified as pteridines.
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]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]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]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino nonasaccharide that is the linear pentasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the branched tetrasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man attached at position 6. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide, (Hex)6,7(HexNAc)2.
The molecule <smiles>OC(=O)CCCCCCC\C=C/C#CC#Cc1ccco1</smiles> is A polyunsaturated fatty acid that is tetradec-9-ene-11,13-diynoic acid in which the terminal acetylenic hydrogen is replaced by a 2-furyl group. Shows potent and broad-spectrum activity in vitro against Candida, Aspergillus, and Trichophyton spp.,. It has the role of antifungal agent. It has the role of plant metabolite. It is also related to or classified as furans, acetylenic fatty acid, polyunsaturated fatty acid, olefinic fatty acid.
The molecule <smiles>CC1=C[C@@H]2O[C@@]3(O)C[C@@]4(CO4)[C@](C)(C3O)[C@@]2(C)CC1</smiles> is an organic heterotricyclic compound that is isolated from the fermentation broth of Curvularia sp. RK97-F166. It has the role of fungal metabolite. It is also related to or classified as spiro-epoxide, organic heterotricyclic compound, bridged compound, cyclic hemiketal.
The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1</smiles> is A spirostanyl glycoside that is isolated from Ophiopogon japonicus and exhibits antioxidant properties. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as beta-D-fucoside . It is also related to or classified as spirostanyl glycoside, triterpenoid saponin, monosaccharide derivative, hexacyclic triterpenoid, spiroketal.
The molecule <smiles>CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O</smiles> is A monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 2-(3-oxo-1,2-benzothiazol-2-yl)acetic acid with the amino group of N-methylbenzylamine. It has the role of antifungal agent. It is also related to or classified as lactam . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as 1,2-benzisothiazole.
The molecule <smiles>O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A trisaccharide in which three alpha-D-galactopyranuronic acid units are joined via (1->4)-linkages. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as trisaccharide, carbohydrate acid.
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](O)[C@H](O[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 an amino octasaccharide that is the linear hexasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the disaccharide alpha-D-Man-(1->3)-alpha-D-Man attached at position 6. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide, (Hex)6,7(HexNAc)2.
The molecule <smiles>[Fe]</smiles> is an elemental iron in which the atom has an oxidation state of zero. It is also related to or classified as elemental iron.
The molecule <smiles>CCCC[n+]1ccc2c(c1)n(Cc1ccccc1)c1ccccc21</smiles> is an organic cation that is DH335 lacking the bromide couterion. It is also related to or classified as organic cation.
The molecule <smiles>CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)C(OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OP(C)(C)=O</smiles> is A semisynthetic derivative that is sirolimus in which the hydroxy group attached to the cyclohexyl moiety has been converted to the corresponding dimethylphosphinate. It has the role of antineoplastic agent. It has the role of mTOR inhibitor. Its functional parent is sirolimus. It is also related to or classified as macrolide lactam, phosphinic ester, cyclic acetal, semisynthetic derivative.
The molecule <smiles>C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid with the secondary amino group of 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole. An orexin receptor antagonist used for the management of insomnia. It has the role of central nervous system depressant. It has the role of orexin receptor antagonist.  It is also related to or classified as organochlorine compound . It is also related to or classified as triazoles, diazepine, 1,3-benzoxazoles, aromatic amide.
The molecule <smiles>Cc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1</smiles> is A member of the class of quinolones that is 2-methylquinolin-4(1H)-one in which the hydrogen at position 3 is replaced by a 4-[4-(trifluoromethoxy)phenoxy]phenyl group. A potent inhibitor of Toxoplasma gondii growth. It has the role of antiparasitic agent.   It is also related to or classified as organofluorine compound . It is also related to or classified as quinolone, aromatic ether.
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]4O)[C@@H](O)[C@H](O[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]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 an amino nonasaccharide that consists of the disaccharide beta-D-GlcpNAc-(1->4)-D-GlcpNAc having a branched heptamannosyl moiety attached at position 4. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide, (Hex)6,7(HexNAc)2.
The molecule <smiles>CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]1C(O)=O</smiles> is A tetrasaccharide derivative that consists of an 4-O-methyl-alpha-D-glucuronosyl residue attached at the 2-position of the non-reducing end of xylotriose. It is also related to or classified as carbohydrate acid derivative, tetrasaccharide derivative.
The molecule <smiles>C1=C(C=CC(=C1)/C(/C2=CC=C(C=C2S([O-])(=O)=O)O)=C\3/C=C/C(/C=C3)=[N+](\CC4=CC=CC(=C4)S([O-])(=O)=O)/CC)N(CC5=CC=CC(=C5)S([O-])(=O)=O)CC</smiles> is an organosulfonate oxoanion obtained by the removal of three protons from Fast green FCF(1+). It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>Oc1ccc2cc(cc(c2c1\N=N\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>Cc1cc(ccc1\N=N\c1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\N=N\c2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1</smiles> is an organosulfonate oxoanion obtained by deprotonation of the four sulfo groups of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid). It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>O=C1C=Cc2ccccc2C2CCNC(=O)CC(NCCCCN12)c1ccccc1</smiles> is Pleurostyline. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(cn2)-c2cccc(F)c2)C1</smiles> is A carbamate ester that is the ethyl ester of [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethynyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamic acid. A protease-activated receptor-1 antagonist used (as its sulfate salt) for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has the role of cardiovascular drug. It has the role of platelet aggregation inhibitor. It has the role of protease-activated receptor-1 antagonist.  It is also related to or classified as lactone .  It is also related to or classified as organofluorine compound . It is also related to or classified as carbamate ester, pyridines, naphthofuran.
The molecule <smiles>C1=CC=CC(=C1C)N=NC2=CC(=C(C=C2)N=NC3=C4C(=CC=C3O)C=CC=C4)C</smiles> is A bis(azo) compound that is 2-naphthol substituted at position 1 by a {2-methyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has the role of carcinogenic agent. It has the role of fluorochrome. It has the role of histological dye. Its functional parent is 2-naphthol. It is also related to or classified as azobenzenes . It is also related to or classified as naphthols, bis(azo) compound.
The molecule <smiles>CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c2ccc(c[nH+]2)-c2cccc(F)c2)C1</smiles> is A pyridinium ion obtained by protonation of the pyridine nitrogen in vorapaxar. It is a conjugate acid of vorapaxar. It is also related to or classified as pyridinium ion.
The molecule <smiles>[Na+].[Na+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O</smiles> is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-sulfonatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate as the counterion. It is the standard dye in North American for staining collagen and is also used extensively in plant histology. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as butanoyl. Its functional parent is butyric acid. It is a conjugate acid of 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate . It is also related to or classified as butyrate ester .
The molecule <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O)C([O-])=O</smiles> is A non-proteinogenic dipeptide formed from L-gamma-glutamic acid and hercynyl-L-cysteine sulfoxide residues. It is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. It has the role of fungal metabolite. Its functional parent is L-histidine. Its functional parent is L-cysteine. It is a conjugate acid of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-). It is also related to or classified as sulfoxide .  It is also related to or classified as dipeptide . It is also related to or classified as ammonium betaine.
The molecule <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]c([Se]C[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O)n1)C([O-])=O</smiles> is A peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine and major species at pH 7.3. Its functional parent is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is also related to or classified as peptide anion.
The molecule <smiles>Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)-c1cn[nH]c1</smiles> is A member of the class of piperidines carrying two aryl substituents (4-chlorophenyl and 4-(pyrazol-4-yl)phenyl) at position 4. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as piperidines, pyrazoles, monochlorobenzenes.
The molecule <smiles>COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1</smiles> is A member of the class of benzoxazine that is 6-hydroxy-1,4-benzoxazin-3-one in which the hydrogen at position 4 is replaced by a (1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl group. Used (as its hydrochloride salt) for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether, benzoxazine, secondary amino compound.
The molecule <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O</smiles> is A peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide and major species at pH 7.3. Its functional parent is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is also related to or classified as peptide anion.
The molecule <smiles>COc1ccc(CC(C)(C)[NH2+]C[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1</smiles> is an organic cation obtained by protonation of the secondary hydroxy group of olodaterol. It is a conjugate acid of olodaterol. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC</smiles> is A 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as butanoyl. Its functional parent is butyric acid. It is a conjugate acid of 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol . It is also related to or classified as butyrate ester .
The molecule <smiles>O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A tetraisaccharide in which four alpha-D-galactopyranuronic acid units are joined via (1->4)-linkages. It has the role of bacterial xenobiotic metabolite.  It is also related to or classified as tetrasaccharide . It is also related to or classified as carbohydrate acid.
The molecule <smiles>Nc1nccc(n1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1</smiles> is am member of the class of imidazoles carrying piperidin-4-yl, 4-fluophenyl and 2-aminopyrimidin-4-yl substituents at posiitons 1, 4 and 5 respectively. It has the role of angiogenesis inhibitor. It has the role of anti-inflammatory agent. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor.   It is also related to or classified as organofluorine compound . It is also related to or classified as imidazoles, piperidines, aminopyrimidine.
The molecule <smiles>Cc1ccc(cc1Nc1cc(=O)n(C)c2n(ncc12)-c1ccc(F)cc1F)C(=O)NC1CC1</smiles> is A member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydropyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzoic acid with the amino group of cyclopropylamine. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor.   It is also related to or classified as organofluorine compound . It is also related to or classified as benzamides, aromatic amine, pyrazolopyridine, secondary amino compound, cyclopropanes.
The molecule <smiles>CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O</smiles> is A member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. It has the role of anti-inflammatory agent. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor.   It is also related to or classified as organobromine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as benzamides, aromatic ether, pyridone.
The molecule <smiles>CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1</smiles> is A member of the class of piperazines in which the two amino hydrogens of piperazine are replaced by 2-benzoylpropyl and 2-ethoxy-2-phenylethyl groups. It has the role of mucolytic. It is also related to or classified as ether . It is also related to or classified as N-alkylpiperazine, aromatic ketone.