mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A hydroxypiperidine that is duvoglustat in which the amino hydrogen is replaced by an ethyl group. It is an inhibitor of alpha-glucosidase, an agonist of the glucose sensor SGLT3 and exhibits anti-HIV activity. It has the role of anti-HIV agent. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. Its functional parent is duvoglustat. It is also related to or classified as hydroxypiperidine, tertiary amino compound.
The molecule <smiles>OC=1C2=CC(=CC1)[C@@]3(C(=O)N[C@](C(N[C@H](C=4C=C(C=C(C42)O)O)C(O)=O)=O)([H])[C@@](O[C@H]5[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O5)([H])C=6C=C(Cl)C(=CC6)OC7=CC8=CC(=C7O)OC9=CC=C(C=C9Cl)C[C@]%10(NC(C(C%11=CC=C(O)C(OC%12=CC(O)=CC([C@@](NC%10=O)([H])C(=O)N[C@@]8([H])C(O)N3)=C%12)=C%11)N%13N=NC(CN%14C(=O)C(SCCCCCC)=C(SCCCCCC)C%14=O)=C%13)=O)[H])[H]</smiles> is (1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]methyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent. It is also related to or classified as oligopeptide .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6S,9R)-8-acetyl-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-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(NCC[NH3+])C[C@](CC(=O)NC[C@@H](C([O-])=O)[NH3+])(C([O-])=O)O</smiles> is the stereoconfiguration is based on CHEBI:134612, pmid:20810662. Its functional parent is staphyloferrin B(2-). It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21</smiles> is A  steroid glucosiduronic acid that is the 3-beta-D-glucuronide of estriol; a steroid hormone ligand recognised by the monoclonal antibody 4155. It has the role of estrogen. It has the role of epitope. Its functional parent is estriol. It is a conjugate acid of estriol 3-O-(beta-D-glucuronide)(1-). It is also related to or classified as 16alpha-hydroxy steroid .  It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as steroid glucosiduronic acid.
The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO</smiles> is LSM-39135. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@@H]1C(=O)[C@@H](CC(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O</smiles> is a dTDP-sugar having 4-dehydro-2,6-dideoxy-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and tetracosanoyl respectively. It derives from a tetracosanoic acid and an oleic acid.
The molecule <smiles>C=1C=C(C=CC1N)/N=N/C2=CC=C(C=C2)N(CCO)CCO</smiles> is Disperse Black 9. It has the role of dye. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1</smiles> is A benzamide obtained by the formal condensation of the carboxy group of 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid with the anilino group of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline. It is a multi-target tyrosine kinase inhibitor that targets ABL, SRC, FGFR, and others and was designed to overcome the resistance of BCR-ABL mutation to imatinib, in particular the gatekeeper mutation ABL(T315I). It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor.    It is also related to or classified as acetylenic compound . It is also related to or classified as benzamides, N-methylpiperazine, imidazopyridazine, (trifluoromethyl)benzenes.
The molecule <smiles>C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC</smiles> is A member of the class of indanones that is 5,6-dimethoxyindan-1-one which is substituted at position 2 by an (N-benzylpiperidin-4-yl)methyl group. It is also related to or classified as indanones, piperidines, aromatic ether.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(NCC[NH3+])C[C@](CC(=O)[O-])(C([O-])=O)O</smiles> is the stereoconfiguration is based on CHEBI:134612, pmid:20810662. It is also related to or classified as organic molecular entity.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)[C@@H](C5)O)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucuronide anion that is the conjugate base of estriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C1(C(O)C(OC2=C(C(O)=C(C(=C2)C)C(OC)=O)C)=C(C(=O)C1O)C)C)C</smiles> is Methyl 4-(4,6-dihydroxy-5-methoxy-2,5-dimethyl-3-oxocyclohexen-1-yl)oxy-2-hydroxy-3,6-dimethylbenzoate. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H]2C)C3=CC=C(C=C3)O</smiles> is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a methyl group at position 3, a prop-1-en-1-yl group at position 5 and a 4-hydroxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of phenols.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](O2)COP(=O)(O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O[C@H]7C[C@H](N8C=C(C(=O)N(C8=O)CCSSCCN9C(=O)C(=CN(C9=O)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@H](N2C=C(C(=O)N(C2=O)CCSSCCN2C(=O)C(=CN(C2=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O3)O)N2C=C(C(=O)NC2=O)C)O)N2C=NC3=C(N=CN=C32)N)O)N2C=NC3=C(N=CN=C32)N)O)N2C=NC3=C2N=C(NC3=O)N)O)N2C=CC(=NC2=O)N)O)N2C=NC3=C2N=C(NC3=O)N)O)O)C)C)O[C@@H]1CO)O)N1C=CC(=NC1=O)N)O)N1C=NC2=C1N=C(NC2=O)N)O)N1C=CC(=NC1=O)N)O)N1C=C(C(=O)NC1=O)C)O)N1C=C(C(=O)NC1=O)C)O)N1C=NC2=C(N=CN=C21)N)O)N1C=NC2=C(N=CN=C21)N)O)N1C=NC2=C1N=C(NC2=O)N)O)N1C=CC(=NC1=O)N)O)N1C=NC2=C1N=C(NC2=O)N)O)O)C)C)O[C@@H]7CO)O)N1C=CC(=NC1=O)N)O)N1C=NC2=C1N=C(NC2=O)N)O)N1C=CC(=NC1=O)N)O</smiles> is a cyclic oligonucleotide consisting of TGCGAATTCGCT and TGCGAATTCGCT strands of DNA linked by hydrogen bonding between the base pairs and also covalently via two disulfanediyldiethane-1,2-diyl linkages between the N-3 atoms of the terminal thymidine residues.
The molecule <smiles>O=C(NC[C@H]([NH3+])C(=O)[O-])C[C@](CC(=O)[O-])(C([O-])=O)O</smiles> is the stereoconfiguration is based on CHEBI:134612, pmid:20810662. Its functional parent is 3-amino-L-alanine. Its functional parent is citric acid. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 17alpha-estradiol in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. Its functional parent is 17alpha-estradiol. It is a conjugate acid of 17alpha-estradiol 17-O-(beta-D-glucuronide)(1-).   It is also related to or classified as phenols . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, 3-hydroxy steroid.
The molecule <smiles>C[C@@H](CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE having a (19S)-hydroxy group and all-cis double bonds at positions 5, 8, 11 and 14. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O</smiles> is a maltose phosphate having a single monophosphate group placed at position 6'. It is a conjugate acid of a maltose 6'-phosphate(2-).
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-[(4S,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=1(N=CNC1)C[C@H](C(=O)[O-])[NH3+]</smiles> is A polar amino acid zwitterion restulting from the transfer of a proton from the carboxy group to the alpha-amino group of D-histidine. The major species at pH 7.3. It is also related to or classified as polar amino acid zwitterion .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9R,10R)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 17alpha-estradiol 7-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>C1(=CC=C(C=C1)O)CCCCCCCCCCCCCCCCCCC(=O)O</smiles> is A monocarboxylic acid that is nonadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group. It is a conjugate acid of 19-(4-hydroxyphenyl)nonadecanoate.  It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O</smiles> is A galactose phosphate consisting of N-acetyl-D-galactosamine having a choline phosphate group at the 6-position. Its functional parent is N-acetyl-D-galactosamine. It is also related to or classified as galactose phosphate, phosphocholines.
The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)[O]</smiles> is an alpha-amino-acid radical. It derives from a tyrosine. It is a conjugate base of a tyrosinyl radical cation.
The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)CNCC(=O)[O-])O)O)O)O</smiles> is a glyco-amino-acid anion formed by loss of a proton from the carboxy group of fructosylglycine. It is a conjugate base of a fructosylglycine.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4</smiles> is (8S,9R,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucosiduronic acid that consists of 17beta-estradiol having a beta-glucuronyl residue attached at position 3 via a glycosidic linkage. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is 17beta-estradiol. It is a conjugate acid of 17beta-estradiol 3-O-(beta-D-glucuronide)(1-).   It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>[Cl-].C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1</smiles> is the hydrochloride salt of (S)-bromazine. It is also related to or classified as bromazine hydrochloride .
The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@H]4O[C@H](CO)[C@H]([C@@H]4O)O</smiles> is 7-O-alpha-D-arabinofuranosyl daidzein. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CCCCCC(/C=C/C=C/C/C=C/CCCC(=O)O)O</smiles> is a trienoic fatty acid that consists of heptadeca-5,8,10-trienoic acid bearing an additional 12-hydroxy substituent. It has a role as a metabolite. It is a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a heptadecanoic acid.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)N=C2C=CC(=O)C=C2CC(=O)O)Cl</smiles> is a quinone imine that is a metabolite of diclofenac arising from 5-hydroxylation followed by oxidation. It has a role as a drug metabolite. It is a quinone imine, a dichlorobenzene and a monocarboxylic acid. It derives from a diclofenac.
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)CC3CCCCC3</smiles> is N-[(4R,7R,8R)-5-(cyclohexylmethyl)-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>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCCC=CCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin A. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucuronide anion that is the conjugate base of 17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion, estrane conjugate.
The molecule <smiles>[Cl-].C[NH+](C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1</smiles> is the hydrochloride salt of (R)-bromazine. It is also related to or classified as bromazine hydrochloride .
The molecule <smiles>C(C(=O)[C@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is conjugate base of D-tagaturonic acid. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tagaturonic acid.
The molecule <smiles>CCCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine with an acyl group that is undecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and an undecanoic acid.
The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1[C@H](C(=C[C@@H]2[C@@H]1[C@@H](CC[C@H]2O)C)C)/C(=C/C)/C</smiles> is Carneic acid A. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[H]C(=NC1=CC=CC=C1NS(=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1NS(=O)(=O)C1=CC=C(C)C=C1</smiles> is A sulfonamide that consists of two moieties of 4-methyl-N-phenylbenzenesulfonamide connected to each other at position 2 by an aldimine linker. It is a ATP-competitive inhibitor of sphingosine kinase that targets both SK1 and SK2 (Ki values of 27 muM and 6.9 muM, respectively) and exhibits anti-cancer properties. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of apoptosis inducer. It has the role of EC 2.7.1.91 (sphingosine kinase) inhibitor.  It is also related to or classified as aldimine . It is also related to or classified as sulfonamide . It is also related to or classified as toluenes.
The molecule <smiles>C1OC([C@H](COC([C@@H](NC(C2=CC(=CC(=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)COC([C@H]1NC(C4=CC(=CC(=C4O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)=O)=O)=O)NC(C6=C(C(=CC(=C6)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)=O)=O</smiles> is triglucosyl-enterobactin. Its functional parent is enterobactin. It is also related to or classified as macrotriolide, C-glycosyl compound.
The molecule <smiles>[C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2(N(CC=C5)CC3)[H])CC)(C(=O)OC)O</smiles> is A monoterpenoid indole alkaloid that is a reactive intermediate in the biosynthesis of vindoline by Catharanthus roseus. It has the role of plant metabolite. Its functional parent is 16-hydroxytabersonine. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as aromatic ether, organic heteropentacyclic compound, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>CCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@H]7[C@@]6(CC[C@H](C7)O)C)C</smiles> is an acyl-CoA(4-) that is the tetraanion of lithocholyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is an acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a lithocholyl-CoA.
The molecule <smiles>C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3</smiles> is a benzophenanthridine alkaloid that is sanguinarine bearing two methoxy substituents. It is a benzophenanthridine alkaloid and an organic cation. It derives from a hydride of a sanguinarine.
The molecule <smiles>[H]C(=C([H])C1=CC=C(O)C(OC)=C1)C(O)=NCC(O)=NC=2C=CC(O)=C3N=CC=CC23</smiles> is NLRP3-IN-33. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](O)[C@@H](C)C1=C(O)C2=C(C(O)=C1C)C1=C3C(O2)=CC(=O)C(C)=C3[C@H](C)[C@@H](C)O1</smiles> is A pyranoxanthene that is 3,5-dihydro-2H-pyrano[4,3,2-kl]xanthene substituted by methyl groups at positions 2R, 3S, 4, and 10, by an oxo group at position 5, by hydroxy groups at positions 8 and 10, and by a (2S,3S)-3-hydroxybutan-2-yl group at position 9. It is a natural product isolated from the fungus Penicillium citrinum B-57. It has the role of radical scavenger. It has the role of fungal metabolite. 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 pyranoxanthene.
The molecule <smiles>C1OC([C@H](COC([C@@H](NC(C2=CC(=CC(=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)=O)COC([C@H]1NC(C4=CC=CC(=C4O)O)=O)=O)=O)NC(C5=C(C(=CC(=C5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)=O)=O</smiles> is diglucosyl-enterobactin. Its functional parent is enterobactin. It is also related to or classified as macrotriolide, C-glycosyl compound.
The molecule <smiles>[C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)(C(=O)OC)O</smiles> is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[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]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]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched twelve-membered oligosaccharide phosphate consisting of three galactose residues, two glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470. It is also related to or classified as oligosaccharide phosphate.
The molecule <smiles>C[n+]1cccc(c1)C(O)=O</smiles> is A pyridinium ion consisting of nicotinic acid having a methyl substituent on the pyridine nitrogen. It has the role of plant metabolite. Its functional parent is nicotinic acid. It is a conjugate acid of N-methylnicotinate. It is also related to or classified as pyridinium ion.
The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1</smiles> is A carbohydrate acid derivative anion that is the conjugate base of luteolin 7-O-beta-D-glucosiduronic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of luteolin 7-O-beta-D-glucosiduronate(2-). It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.