mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(C([O-])=O)c1ccc(O)cc1</smiles> is A 2-hydroxycarboxylate that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxymandelic acid. Its functional parent is mandelate. It is also related to or classified as phenols . It is also related to or classified as 2-hydroxy carboxylate .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3R,9S,10S)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(C#N)c1ccc(O)cc1</smiles> is A cyanohydrin that is obtained by the formal addition of hydrogen cyanide to the aldehyde group of 4-hydroxybenzaldehyde. Its functional parent is mandelonitrile. It is also related to or classified as phenols .
The molecule <smiles>COC1=CC2=C(NC3=C2C4=C(C(NC4=O)=O)C5=C3NC6=C5C=C(OC)C=C6)C=C1</smiles> is an indolocarbazole compound having methoxy groups at positions 3 and 9 and an additional fused pyrrolidine-2,5-dione ring. It is an inhibitor of BRSK2 kinase, PDGF-dependent receptor autophosphorylation and cell proliferation. 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 aromatic ether, organic heterohexacyclic compound, indolocarbazole.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)O)O</smiles> is an adenosine 5'-monophosphate having a salicyl group at the 3'-position; intermediate in mycobactin biosynthesis. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine. It is a conjugate acid of a 3'-O-salicyl-AMP(2-).
The molecule <smiles>[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is conjugate base of sulcofuron. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A trisaccharide derivative and oligosaccharide phosphate comprised of one alpha-D-glucopyranosyl and two L-glycero-alpha-D-manno-heptopyranosyl residues.  The sequence is present in enterobacterial lipopolysaccharide from all E. coli, Salmonella and Shigella. It is also related to or classified as oligosaccharide phosphate, trisaccharide derivative.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F</smiles> is N-[(5R,6S,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(=O)[O-])C(=O)O</smiles> is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxy groups of succinic acid. It has a role as a fundamental metabolite. It is a dicarboxylic acid monoanion and a succinate. It is a conjugate base of a succinic acid. It is a conjugate acid of a succinate(2-).
The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CCO3)O</smiles> is (2S)-2-methylbutanoic acid [(1S,7S,8S,8aR)-8-[2-[(2R,4S)-4-hydroxy-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N</smiles> is a tripeptide composed of L-tryptophan, L-alanine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-tryptophan and a glycine.
The molecule <smiles>CC1=CC=CC(C2=NC3=CC=CC=C3C(NC4=CC=NC=C4)=N2)=N1</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 6-methylpyridin-2-yl and pyridin-4-ylnitrilo groups, respectively. It is an ALK5 and PKN3 kinase inhibitor. It has the role of EC 2.7.11.30 (receptor protein serine/threonine kinase) inhibitor. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It is also related to or classified as methylpyridines, aromatic amine, quinazolines, secondary amino compound, pyridines.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C(=O)N=C(S1)C2=NC3=C(S2)C=C(C=C3)O</smiles> is a Photinus luciferin. It has a role as a member of oxidized luciferins. It is a conjugate acid of an oxidized Photinus luciferin(1-).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)[NH3+])O)O</smiles> is an organic cation obtained by protonation of the two amino groups of 3,3'-neotrehalosadiamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3,3'-neotrehalosadiamine.
The molecule <smiles>NNc1ccc(CO)cc1</smiles> is A member of the class of  phenylhydrazines that is phenylhydrazine substituted by a hydroxymethyl group at position 4. It is also related to or classified as benzyl alcohols, phenylhydrazines.
The molecule <smiles>O[C@@H]1C=CC=C(CCC(O)=O)[C@@H]1O</smiles> is 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is a conjugate acid of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is also related to or classified as 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid.
The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)N1NC(=O)\C(=C\C2=CC=C(O2)[N+]([O-])=O)C1=O</smiles> is A PYR-41 that has (Z)-configuration. It is also related to or classified as PYR-41 .
The molecule <smiles>O=C(C1=CC=C(NC2=NC3=CC=C(C4=CC=NC=C4)C=C3C=N2)C=C1)NCCOC</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a {4-[(2-methoxyethyl)carbamoyl]phenyl}nitrilo group and a pyridin-4-yl group at positions 2 and 6, respectively. It is a B-Raf and MKNK2 kinase inhibitor. 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 has the role of B-Raf inhibitor.  It is also related to or classified as ether . It is also related to or classified as benzamides, pyridines, quinazolines, secondary amino compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)F</smiles> is N-[(4R,7R,8R)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@H]2C[N+]3=CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45</smiles> is major species at pH 7.3 It is a carboxylic ester, an iminium betaine, an indole alkaloid and a member of quinolizines.
The molecule <smiles>CCN(CC)/[N+](=N/O)/[O-]</smiles> is a nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two ethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It has a role as a nitric oxide donor. It is a nitroso compound and a tertiary amino compound. It is a conjugate acid of a NONOate(1-).
The molecule <smiles>O=C(OCCC1=CC=C(O)C=C1)CC</smiles> is Tyrosol propionate. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O</smiles> is A 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has R configuration. It is also related to or classified as 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one .
The molecule <smiles>CCOC1=NN2N=CC(C3=CC=NC(NC4=CC(OC)=CC=C4)=N3)=C2C=C1</smiles> is A pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-(3-methoxyanilino)pyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a CLK4 kinase inhibitor. It has the role of EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is also related to or classified as aromatic ether, pyrimidines, pyrazolopyridazine, substituted aniline, secondary amino compound.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)[O-])O</smiles> is the conjugate base of (S)-3-(imidazol-5-yl)lactic acid; major species at pH 7.3. It is a conjugate base of a (S)-3-(imidazol-5-yl)lactic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC/C=C/C(=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#13. It derives from an oscr#13. It is a conjugate acid of an oscr#13-CoA(4-).
The molecule <smiles>C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C</smiles> is a polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence. It has a role as a hormone antagonist and an antineoplastic agent.
The molecule <smiles>O=C(N)[C@@H](/N=[N+](\[O-])/CCCCCCCC)COC</smiles> is Elaiomycin H. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=1C=C(C=C2C1C(=O)N(C)CC3=NN(C(=C3C=4C=NC(=C(O[C@@H]2C)C4)N)C#N)C)F</smiles> is A cyclic ether that is 16,17-dihydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one substituted by methyl groups at positions 2 and 10R, and by cyano, amino and fluoro groups at positions 3, 7 and 12 respectively. It is a small molecule inhibitor of ALK and ROS1 kinase developed by Pfizer for the treatment of ALK-positive non-small cell lung cancer. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as nitrile .        It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzamides, pyrazoles, aromatic ether, cyclic ether, organic heterotetracyclic compound, aminopyridine, azamacrocycle.
The molecule <smiles>C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(NC3=O)N)CO</smiles> is the (active) (-)-enantiomer of the carbocyclic analogue of 2',3'-dideoxy-2',3'-didehydroguanosine. It has a role as a HIV-1 reverse transcriptase inhibitor.
The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)[O-])[NH3+])I)O</smiles> is zwitterionic form of 3-iodo-L-tyrosine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a 3-iodo-L-tyrosine.
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-mannopyranose and D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-mannose. Its functional parent is D-galactopyranose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>O=C(C)C=1C=CC2=C(C1)/C(=C(/CC)\NN(C)C)/C(N2)=O</smiles> is A member of the class of oxindoles that is 5-acetyl-3-methylidene-1,3-dihydro-2H-indol-2-one in which one of the hydrogens of the methylidene group is substituted by a 2,2-dimethylhydrazinyl group and the other hydrogen is substituted by an ethyl group. It is a DYRK1B kinase inhibitor. It has the role of EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is also related to or classified as hydrazines . It is also related to or classified as oxindoles, methyl ketone, aromatic ketone.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A tetrasaccharide comprising four mannosyl residues joined by alpha(1->2) linkages. It has the role of epitope. It is also related to or classified as mannotetraose, (1->2)-alpha-D-mannooligosaccharide.
The molecule <smiles>CCCCCCC(CCCCCCCCCCC1=CC(=CC(=O)O1)O)O</smiles> is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by an 11-hydroxyheptadecyl group. It is a 6-alkyl-4-hydroxy-2H-pyran-2-one and a secondary alcohol.
The molecule <smiles>CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O</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 a conjugate base of an Evans blue free acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide comprising a beta-D-galactosyl-(1->4)-beta-D-glucose disaccharide, the galactosyl residue of which carries beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl and N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl disaccharide units through (2->4) and (2->3) linkages respectively. It is the carbohydrate portion of ganglioside GD1b. It is also related to or classified as amino hexasaccharide.
The molecule <smiles>O=C(N/C=C/C(=O)N)/C=N\O</smiles> is 3-(oximinoacetamido)acrylamide. Its functional parent is acrylic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosylmannose consisting of a beta-D-galactopyranose residue and a D-mannopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is D-mannopyranose. It is also related to or classified as glycosylmannose.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C1=CC=C(NC2=NC3=C(C#N)C=NN3C(NC4CC4)=C2)C=C1NC(C)=O)CCN</smiles> is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by cyano, {3-acetamido-4-[(2-aminoethyl)(methyl)amino]phenyl}nitrilo and cyclopropylnitrilo groups, respectively. It is a DYRK2 and CSNK2A2 kinase inhibitor. 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 has the role of EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is also related to or classified as nitrile . It is also related to or classified as acetamides, pyrazolopyrimidine, substituted aniline, secondary amino compound, tertiary amino compound, cyclopropanes.
The molecule <smiles>OC(=O)Cc1ccc(O)cc1</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of human metabolite. Its functional parent is acetic acid. It is a conjugate acid of 4-hydroxyphenylacetate.  It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>[Cl-].CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1</smiles> is the hydrochloride salt of (S)-betaxolol. It is also related to or classified as betaxolol hydrochloride .
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O</smiles> is an amino tetrasaccharide consisting of alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a glycoside, a carbohydrate acid derivative, an amino tetrasaccharide and a C-nitro compound.
The molecule <smiles>C1CCC(CC1)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of cyclohexanecarboxylic acid. It is a conjugate base of a cyclohexanecarboxylic acid.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2)=CC=CC3)C</smiles> is the L-tryptophan-L-alanine cyclic dipeptide is a structural moiety containing an indole diketopiperazine (DKP) scaffold. It is also related to or classified as 2,5-diketopiperazines .  It is also related to or classified as dipeptide . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC(Cc1ccc(cc1)[N+]([O-])=O)C(O)=O</smiles> is 4-nitrophenylalanine. Its functional parent is phenylalanine. It is also related to or classified as C-nitro compound.
The molecule <smiles>O=C1NCCC12CCN(CC2)C3=C(C4=CC=C(C5=CN(C)N=C5)C=C4)C=NC=C3Cl</smiles> is A chloropyridine that is 3-chloropyridine substituted by a 1-oxo-2,8-diazaspiro[4.5]decan-8-yl group and a 4-(1-methyl-1H-pyrazol-4-yl)phenyl group at positions 4 and 5, respectively. It is an orally bioavailable inhibitor of Wnt signaling (IC50 = 5 nM) and a potent and selective chemical probe for cyclin-dependent kinases CDK8 and CDK19. It has the role of antineoplastic agent. It has the role of Wnt signalling inhibitor. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as pyrazoles, azaspiro compound, chloropyridine.
The molecule <smiles>Oc1ccc(CC#N)cc1</smiles> is A hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4. It has the role of plant metabolite. It is also related to or classified as hydroxynitrile.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]1(C([C@H](CO1)O)(O)O)O</smiles> is a tetrahydroxytetrahydrofuran in which the hydroxy groups are located at positions 2, 3, 4, and 4 and which is substituted by a methyl group at position 2 (the 2R,4S diastereoisomer). It has a role as an autoinducer. It is a tetrahydroxytetrahydrofuran, a ketone hydrate, a tetrol and a cyclic ketal.
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O</smiles> is a gallate ester resulting from the formal condensation of gallic acid with 5-hydroxy group of (-)-epicatechin. Isolated from Orostachys japonica, it acts as an inhibitor of the enzyme mu-calpain (EC 3.4.22.52). It has a role as an EC 3.4.22.52 (calpain-1) inhibitor and a plant metabolite. It is a catechin and a gallate ester. It derives from a (-)-epicatechin.
The molecule <smiles>[H]C(=O)[C@@H](O)[C@H](O)COP(O)(O)=O</smiles> is D-threose 4-phosphate. Its functional parent is D-threose. It is also related to or classified as threose phosphate.
The molecule <smiles>O=C(C1CCOCC1)NC2=NC=C(SCC3=NC=C(C(C)(C)C)O3)S2</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of tetrahydro-2H-pyran-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDK18 kinase inhibitor. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as organic sulfide . It is also related to or classified as 1,3-thiazoles, 1,3-oxazoles, oxanes.
The molecule <smiles>C=1NC=C(CC(O)=O)N1</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-4-yl group. It has the role of mouse metabolite. Its functional parent is acetic acid. It is a conjugate acid of imidazol-4-ylacetate. It is also related to or classified as imidazoles, monocarboxylic acid.
The molecule <smiles>CSCC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Met. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Met.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a anionic ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. Major species at pH 7.3 It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 44:0(1-). It is a conjugate base of an Ins-1-P-Cer(d18:0/26:0).
The molecule <smiles>COC(=O)C(CC1=CC2C(CC(NC2C=C1)c1c(Cl)cccc1Cl)Sc1ccccc1)NC(=O)OC(C)(C)C</smiles> is A non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group at the N and a 2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl group at position 3. Its functional parent is tert-butanol. It is also related to or classified as organic sulfide .  It is also related to or classified as dichlorobenzene . It is also related to or classified as methyl ester . It is also related to or classified as carbamate ester, quinolines, non-proteinogenic amino acid derivative.