mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)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)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A that is lipid A-core in which the anomeric phosphate is replaced by a diphosphate. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A-core 1-diphosphate(11-).
The molecule <smiles>CCCCCCCC/C=C\\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are 7Z-hexadecenoyl and 5Z,8Z,11Z,14Z-icosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a (Z)-hexadec-7-enoic acid and an arachidonic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl while that at position 2 is specified as palmitoyl. It derives from a hexadecanoic acid and an oleic acid.
The molecule <smiles>OC1(C(=O)CCC=C1)C(OCC2=CC=CC=C2)=O</smiles> is Benzyl-6-hydroxy-2-cyclohexene-on-oyl. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(=O)C5=CC=CO5)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)N=CC=C6)=O)(C)O4)C)[H])=O)C</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as macrolide .   It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, sesquiterpene alkaloid, 2-furoate ester, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>O=C(C=C)N(C=1C=CC=CC1)C2CCN(CCC=3C=CC=CC3)CC2</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with acrylic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It is also related to or classified as anilide .   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as acrylamides, piperidines, tertiary amino compound.
The molecule <smiles>S(OC[C@H]1O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1O)(O)(=O)=O</smiles> is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranuronoside. Its functional parent is beta-D-glucuronic acid. Its functional parent is N-acetyl-beta-D-galactosamine 6-sulfate. It is also related to or classified as amino disaccharide, glucuronic acids, oligosaccharide sulfate, glycosylgalactose derivative.
The molecule <smiles>CC(=C[C@H]1C[C@H](CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23R)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of oxolanes and a tirucallane triterpenoid.
The molecule <smiles>OC(=O)[C@@H](N)CCCC(N)CCC(O)=O</smiles> is Epsilon-(Carboxyethyl)lysine. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#9 It derives from an oscr#9. It is a conjugate acid of an oscr#9-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCCC(C)C(=O)[O-]</smiles> is a 2-methyl fatty acid anion that is the conjugate base of 2-methylhexadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion, a fatty acid anion 17:0 and a long-chain fatty acid anion. It is a conjugate base of a 2-methylhexadecanoic acid.
The molecule <smiles>[H][C@]1(O[C@@H](OC[C@@H](O)[C@]2([H])OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A glycosylgalactose in which one D-galactofuranosyl residue is linked beta(1->6) to a second D-galactofuranose residue. It is also related to or classified as glycosylgalactose.
The molecule <smiles>CCOC(=O)C1=C(C2=C(S1)N=C3CCC(CCN3C2=O)C)C</smiles> is 3,8-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-thieno[1,2]pyrimido[4,5-a]azepine-2-carboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[O-]P=O</smiles> is A monovalent inorganic anion obtained by deprotonation of hydroxyphosphanone. It is also related to or classified as phosphorus oxoanion, monovalent inorganic anion.
The molecule <smiles>O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is octaanion of myo-inositol 1,3,4,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> is A 1D-myo-inositol pentakisphosphate compound with a diphosphate groups attached at the 4-position. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is myo-inositol. It is also related to or classified as myo-inositol pentakisphosphate.
The molecule <smiles>CC(C)(C)C1=CC(=C(C(=O)N1)C#N)C(F)(F)F</smiles> is 6-tert-butyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>O1[C@@H](O[C@@H]([C@@]2(O[C@@H](O)[C@H](O)[C@H]2O)[H])CO)[C@H](O)[C@@H](O)[C@@]1([C@H](O)CO)[H]</smiles> is A beta-D-Galf-(1->6)-D-Galf which has beta configuration at the anomeric centre. It is also related to or classified as beta-D-Galf-(1->6)-D-Galf .
The molecule <smiles>COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O</smiles> is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at position 9a is replaced by a hydroxy group. It has a role as a mammalian metabolite, a human xenobiotic metabolite and an Aspergillus metabolite. It is an aflatoxin, an aromatic ether, a tertiary alcohol and an aromatic ketone. It derives from an aflatoxin B1.
The molecule <smiles>CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2</smiles> is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-acetylphenylsulfonyl group, while a hydrogen attached to the other nitrogen is replaced by a cyclohexyl group. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea and a member of acetophenones.
The molecule <smiles>P(OC(=O)[C@@H](N)CCCCN)(O)(O)=O</smiles> is Lysine phosphoester. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[Rn+]</smiles> is radon(.1+). It is also related to or classified as inorganic radical cation, monoatomic radon.
The molecule <smiles>[H]C(CCCCCCCCC(O)=O)=CC([H])=CCCCCC</smiles> is A conjugated linoleic acid having double bonds at positions 10 and 12. It is also related to or classified as conjugated linoleic acid.
The molecule <smiles>O=C(O)C1N(C(=O)C2CCC[N+]2(C)C)CCC1</smiles> is N,N-dimethyl-prolyl-proline. Its functional parent is L-proline. It is also related to or classified as dipeptide .
The molecule <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from deprotonation of the phosphate OH groups of D-glucopyranose 6-phosphate; major species at pH 7.3. It has the role of human metabolite. Its functional parent is D-glucopyranose. It is also related to or classified as D-hexopyranose 6-phosphate(2-) .
The molecule <smiles>CC(C)N1C(=O)C(=CNC2=CC=C(C=C2)S(=O)(=O)N)C(=O)N(C1=O)CC3=CC=CO3</smiles> is 4-[[1-(2-furanylmethyl)-2,4,6-trioxo-3-propan-2-yl-1,3-diazinan-5-ylidene]methylamino]benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three molecules of beta-D-glucopyranose attached in sequence by (1->6) and (1->3) glycosidic linkages. It is also related to or classified as glucotriose.
The molecule <smiles>C[S@@](=O)CCCCN=C=S</smiles> is a sulforaphane in which the sulfinyl group has R configuration. Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes. It is an enantiomer of a (S)-sulforaphane.
The molecule <smiles>COC1=CC=CC(=C1O)O</smiles> is a member of the class of catechols that is catechol in which a hydrogen that is ortho to one of the hydroxy groups has been replaced by a methoxy group. It displays agonistic activity against G protein-coupled receptor 35 (GPR35). It has a role as a G-protein-coupled receptor agonist. It is a member of catechols and an aromatic ether. It derives from a pyrogallol.
The molecule <smiles>SCCCC(OC)=N</smiles> is Methyl 4-mercaptobutyrimidate. It is also related to or classified as oxoacid derivative, organonitrogen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[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]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[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]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an alpha-L-Fuc residue attached via an alpha-(1->6)-linkage. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino nonasaccharide.
The molecule <smiles>[H]C(CCC=C([H])C=C([H])CCCCCCCC([O-])=O)=CCC</smiles> is any octadecatrienoate having double bonds at positions 9, 11 and 15. It is also related to or classified as octadecatrienoate .
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]2O)CO)O)O[C@@H]([C@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@@H]3O)CO</smiles> is an amino tetrasaccharide comprising three residues of D-mannose and one of N-acetyl-alpha-D-glucosamine, in a linear sequence, all joined by beta-(1->3)-linkages. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CC(=O)CCC(=O)CCC(=O)O</smiles> is a dioxo monocarboxylic acid that is caprylic acid with the two oxo groups at the 4- and 7-positions. It has a role as a metabolite. It derives from an octanoic acid.
The molecule <smiles>CCCCCCOC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of hexanol. It derives from a hexan-1-ol.
The molecule <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5OC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C=6C=CC=NC6)=O)[C@@](COC(C7=C(C1C)N=CC=C7)=O)(C)O4)C)[H])=O)C</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has the role of plant metabolite. Its functional parent is nicotinic acid. It is also related to or classified as macrolide .   It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, sesquiterpene alkaloid, 2-furoate ester, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=C(C#N)C(=O)N)OC</smiles> is 4-methylbenzenesulfonic acid [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-methoxyphenyl] ester. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of three molecules of beta-D-glucopyranose attached in sequence by (1->2) and (1->6) glycosidic linkages. It is also related to or classified as glucotriose.
The molecule <smiles>CN1C2=CC=CC=C2C3(C1=O)N=C4C=CC=CC4=C5N3C6=CC=CC=C6N5</smiles> is 1'-methyl-2'-spiro[12H-benzimidazolo[1,2-c]quinazoline-6,3'-indole]one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCC[C@@H](C(=O)O)N)N(C)C)O</smiles> is a tetracycline-based broad-spectrum antibiotic. It is approximately 5000 times more soluble than tetracycline base and is unique amongst tetracyclines in that it is absorbed by the "active transport" process across the intestinal wall. It has a role as a protein synthesis inhibitor, an antiprotozoal drug, an antibacterial drug and an antimicrobial agent. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.
The molecule <smiles>COC1=C(C=CC(=C1)C[C@@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O</smiles> is a lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2R,3S,4S-diastereomer). It is a lignan, a member of oxolanes and a member of phenols. It is an enantiomer of a (+)-lariciresinol.
The molecule <smiles>OC[C@@H](O)[C@@H](O)CC=O</smiles> is A deoxypentose that is D-ribose in which the hydroxy group at position C-2 is replaced by hydrogen. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is D-ribose. It is also related to or classified as deoxypentose .
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@H]3O)CO</smiles> is A tetrasaccharide that is beta-D-glucopyranuroic acid, attached in sequence to beta-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-xylopyranose by (1->3), (1->3), and (1->4) glycosidic linkages, respectively.  It is also related to or classified as tetrasaccharide . It is also related to or classified as glucuronic acids.
The molecule <smiles>O=C(C=1OC=CC1)N(C=2C=CC=CC2)C3CCN(CCC=4C=CC=CC4)CC3</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with furan-2-carboxylic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It is also related to or classified as anilide .   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as furans, piperidines, tertiary amino compound.
The molecule <smiles>C(=O)(C)OC[C@@]12[C@@H]([C@H](OC(C)=O)[C@@]3([C@@H](O)[C@@]42[C@@](O)([C@]([C@H](OC(C)=O)[C@@H]1OC(=O)C)(OC([C@H]([C@@H](C5=C(C=CC=N5)C(OC[C@]3(C)O4)=O)C)C)=O)[H])C)[H])OC(=O)C</smiles> is A sesquiterpene alkaloid that is isolated from Euonymus Sieboldiana. It has the role of plant metabolite. It is also related to or classified as macrolide .   It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, sesquiterpene alkaloid, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>CC(C)N=C1C(C(=O)C2=CC=CC=C2C1=O)Cl</smiles> is 2-chloro-3-propan-2-yliminonaphthalene-1,4-dione. It is also related to or classified as imine . It is also related to or classified as cyclic ketone.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1</smiles> is A 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyadenosine 5'-diphosphate (dADP); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as 2'-deoxyribonucleoside 5'-diphosphate(3-) .
The molecule <smiles>COC1=CC2=NC=NC(NC3=CC=C(Cl)C(Cl)=C3F)=C2C=C1OC1CCN(CC1)C(=O)C=C</smiles> is A member of the class of quinazolines that is quinazoline substituted by (3,4-dichloro-2-fluorophenyl)amino, [1-(prop-2-enoyl)piperidin-4-yl]oxy, and methoxy groups at positions 4, 6, and 7, respectively. It is a potent and irreversible tyrosine kinase inhibitor targeting EGFR and HER2 with exon 20 insertion mutations. It has the role of antineoplastic agent. 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 dichlorobenzene .       It is also related to or classified as monofluorobenzenes . It is also related to or classified as acrylamides, aromatic ether, quinazolines, diether, N-acylpiperidine, substituted aniline, secondary amino compound.
The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C</smiles> is A deoxytalose that is alpha-L-talopyranose in which the hydroxy group at position 6 has been replaced by hydrogen. It is also related to or classified as deoxytalose.
The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1</smiles> is a spirostanyl glycoside that is smilagenin attached to a beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a spirostanyl glycoside, a disaccharide derivative, an organic heterohexacyclic compound and an oxaspiro compound. It derives from a (25R)-5beta-spirostan-3beta-ol.
The molecule <smiles>CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O</smiles> is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups. It has a role as a chelator. It is a tertiary alcohol, a member of triazoles and a dichlorobenzene.
The molecule <smiles>CC1OC(=O)C=C1</smiles> is beta-angelica lactone. Its functional parent is but-2-en-4-olide.  It is also related to or classified as butenolide . It is also related to or classified as angelica lactone.
The molecule <smiles>C(C(C(=O)O)N)C(=O)O</smiles> is an alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent It has a role as a fundamental metabolite. It is an alpha-amino acid, a C4-dicarboxylic acid and a polar amino acid. It contains a carboxymethyl group. It is a conjugate acid of an aspartate(1-) and an aspartate.
The molecule <smiles>CC(=O)NCCC[C@@H](C(=O)O)NC(=O)C</smiles> is an N-acetyl-L-amino acid that is L-ornithine carrying two acetyl substituents at positions N-2 and N-5. It is a N-acetyl-L-amino acid and a L-ornithine derivative. It is a conjugate acid of a bisorcic(1-).
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of alpha-D-glucopyranose and D-galactopyranose joined in sequence by a (1->4) glycosidic bond. Its functional parent is D-galactose. Its functional parent is alpha-D-glucose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C[NH2+][C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(COP(=O)([O-])[O-])[NH3+])O)O)O)O)[NH3+]</smiles> is conjugate acid of 7''-O-phosphohygromycin B arising from protonation of the three amino groups and deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate acid of a 7''-O-phosphohygromycin B.
The molecule <smiles>C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3([C@H]([C@H]([C@@H]5[C@@]4(CCCC5(C)C)C)O)O)C)C)C(C)(C)O</smiles> is a hopanoid that is hopane substituted by hydroxy groups at positions 6, 7 and 22 (the 6beta,7beta-stereoisomer). It has been isolated from Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a pentacyclic triterpenoid and a triol.
The molecule <smiles>CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=C2C=C(CC2=CC(F)=CC(F)=C2)C=C3)C(NC2CCOCC2)=C1</smiles> is A member of the class of indazoles that is 1H-indazole substituted by [4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzoyl]amino and 3,5-difluorobenzyl groups at positions 3 and 5, respectively. It is a potent inhibitor of TRKA, TRKB, TRKC, ROS1, and ALK (IC50 values of 0.1 to 1.7 nM), and used for the treatment of NTRK, ROS1 and ALK gene fusion-positive solid tumours. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as secondary carboxamide .  It is also related to or classified as difluorobenzene . It is also related to or classified as benzamides, indazoles, N-methylpiperazine, oxanes, secondary amino compound.
The molecule <smiles>Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12</smiles> is fenoldopam. It has the role of alpha-adrenergic agonist. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of dopaminergic antagonist. It has the role of dopamine agonist. It is also related to or classified as benzazepine .
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an alpha-D-Glcp-(1->4)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is also related to or classified as alpha-D-Glcp-(1->4)-D-Galp .
The molecule <smiles>C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=5C=CC=CC5)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)N=CC=C6)=O)(C)O4)C)[H])=O)C</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium forrestii, Platanus chiapensis and Maytenus chiapensis. It has the role of plant metabolite. It is also related to or classified as macrolide .    It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, sesquiterpene alkaloid, benzoate ester, dihydroagarofuran sesquiterpenoid.