mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H]C1(OC(O)(C(=O)O)CC(OC(=O)C)C1NC(=O)C)C(O)C(O)CO</smiles> is N-acetyl-4-O-acetylneuraminic acid. It is a conjugate acid of N-acetyl-4-O-acetylneuraminate. It is also related to or classified as N-acetyl-O-acetylneuraminic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol with oleoyl as 2-acyl group and palmitoyl as the 3-acyl group. It is a 2,3-diacyl-sn-glycerol and a 1-palmitoyl-2-oleoylglycerol. It is an enantiomer of a 1-palmitoyl-2-oleoyl-sn-glycerol.
The molecule <smiles>OC[C@H]1OC(C[C@@H]1O)OP(O)(O)=O</smiles> is A 2-deoxyribose 1-phosphate with D-ribofuranose as the sugar. An intermediate in the metabolism of pyrimidine. It has the role of fundamental metabolite. Its functional parent is D-ribofuranose. It is a conjugate acid of 2-deoxy-D-ribofuranose 1-phosphate(2-). It is also related to or classified as 2-deoxyribose 1-phosphate.
The molecule <smiles>C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\\CC/C=C1)/C</smiles> is a macrolide consisting of a 14-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica. It has a role as a metabolite, an actin polymerisation inhibitor and a toxin. It is a macrolide, a cyclic hemiketal, an oxabicycloalkane and a thiazolidinone.
The molecule <smiles>Cl.C[C@H](CN1CCCC1)C(=O)C1=CC=C(C=C1)C(F)(F)F</smiles> is the hydrochloride salt of lanperisone. It is a muscle relaxant. It has the role of ferroptosis inducer. It has the role of antineoplastic agent. It has the role of calcium channel blocker. It has the role of voltage-gated sodium channel blocker. It has the role of muscle relaxant. It is also related to or classified as hydrochloride.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A beta-D-Xylp-(1->4)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose. Its functional parent is beta-D-xylose. It is also related to or classified as beta-D-Xylp-(1->4)-D-Glcp .
The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@@H](C(=O)O3)C(=O)/C(=C/C)/C)C)Cl</smiles> is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbut-2-enoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and an organochlorine compound.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4NC)O</smiles> is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of N-methylanthranilic acid. It derives from a coenzyme A and a N-methylanthranilic acid. It is a conjugate acid of a N-methylanthraniloyl-CoA(4-).
The molecule <smiles>[C@@H]1(C=C([C@@H]2C([C@H]1C2)(C)C)CO)C=3C(=CC(=CC3OC)C(CCCCCC)(C)C)OC</smiles> is A carbobicyclic compound that is bicyclo[3.1.1]hept-2-ene which is substituted by a hydroxymethyl group at position 2, a 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl group at position 4, and two methyl groups at position 6 (the 1S,4S,5S stereoisomer). A highly selective and effective cannabinoid type-2 agonist and the enantiomer of HU-433. It has the role of CB2 receptor agonist. It has the role of antihypertensive agent. It has the role of bone density conservation agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. It is also related to or classified as primary allylic alcohol . It is also related to or classified as aromatic ether, bridged compound, carbobicyclic compound, synthetic cannabinoid.
The molecule <smiles>[C@H]1(O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N([14CH3])C)O)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]([C@H](OC([C@@H]([C@H]([C@@H]1C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C)C)=O)CC)(C)O)O</smiles> is A (14)C-modified compound that is erythromycin A in which one of the methyl groups of the dimethylnitrilo group has a (14)C label. It is used in a breath test to detect liver cytochrome P450 enzyme (CYP3A4) activity in humans. It has the role of probe. It is also related to or classified as (14)C-modified compound, cyclic ketone, erythromycin.
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)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-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-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>[Na+].[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O</smiles> is the organic sodium salt of 2,4-dinitrobenzenesulfonic acid. It is also related to or classified as organic sodium salt.
The molecule <smiles>O=C1C(O)=CC1=O</smiles> is Moniliformin. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N</smiles> is an aromatic amine that is thalidomide substituted at position 4 on the isoindole ring system by an amino group. Used for the treatment of multiple myeloma in patients who failed to respond to previous therapies. It has a role as an antineoplastic agent, an immunomodulator and an angiogenesis inhibitor. It is a dicarboximide, a member of isoindoles, a member of piperidones and an aromatic amine. It derives from a thalidomide.
The molecule <smiles>O=C1C=2C(O[C@H](C1)C)=C(OC)C3=CC(OC)=CC(=C3C2O)OC</smiles> is (2S)-5-hydroxy-6,8,10-trimethoxy-2-methyl-4H-2,3-dihydronaphtho[2,3-b]pyran-4-one. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C(C(=O)O)O)O)C</smiles> is a 2-hydroxy monocarboxylic acid that is mandelic acid carrying dimethylallyl and hydroxy substituents at positions 3 and 4 respectively. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxymandelate.
The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O</smiles> is A ganglioside derivative that is ganglioside GM1 with a single bond instead of the C4=C5 double bond of sphingosine. Its functional parent is ganglioside GM1. It is also related to or classified as ganglioside derivative.
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)F)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10S)-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]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]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>NC1(CC1)P(O)([O-])=O</smiles> is an organophosphonate oxoanion resulting from the removal of a proton from the phosphonic acid group of 1-aminocyclopropylphosphonic acid. Its functional parent is phosphonate(1-). It is a conjugate acid of 1-aminocyclopropylphosphonate(2-). It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>CC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid.
The molecule <smiles>Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(O)=O</smiles> is A sulfonamide that is sulfanilamide substituted at the sulfonamide nitrogen by a 4-carboxyphenyl group. It has the role of allergen. Its functional parent is sulfanilamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzoic acids.
The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O</smiles> is a chlorophenol that is phenol substituted by 5 chloro groups. It has a role as a human xenobiotic metabolite. It is an organochlorine pesticide, a member of pentachlorobenzenes, an aromatic fungicide and a chlorophenol. It derives from a pentachlorobenzene. It is a conjugate acid of a pentachlorophenolate.
The molecule <smiles>O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)CO)O</smiles> is A ganglioside derivative that is gangliosde GM1 in which the sialic acid residue contains CH2OH instead of COOH. Its functional parent is ganglioside GM1. It is also related to or classified as ganglioside derivative.
The molecule <smiles>C[C@@H](N)C(O)=O</smiles> is the D-enantiomer of alanine. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor. It is a conjugate acid of D-alaninate. It is also related to or classified as alanine . It is also related to or classified as D-alpha-amino acid .
The molecule <smiles>C1=CC(=CC=C1)/C=C/COC(C)=O</smiles> is cinnamyl acetate in which the configuration of the propenyl double bond is E. It has the role of plant metabolite. It is also related to or classified as acetate ester .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)C(=O)O)O)O)NC(=O)C)O)O</smiles> is an amino pentasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a linear sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H](C(O3)O)O)O)O)CO)O)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from an alpha-D-Manp-(1->6)-D-Manp.
The molecule <smiles>O=C(O)C(CC1=CC=CC=C1)CC(=O)C(N)CCCN=C(N)N</smiles> is Arphamenine A. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC2=C(C=C1)C(CCN3C=C(CCC3)CC)=C(N2)C(C(OC)=O)=C</smiles> is A methyl ester that is 1H-indole substituted by a 3-methoxy-3-oxoprop-1-en-2-yl group at position 2 and a 2-(5-ethyl-3,4-dihydropyridin-1(2H)-yl)ethyl groups at position 3. It is a transient intermediate in the synthesis of indole alkaloids such as vindoline and vincadifformine. It is also related to or classified as methyl ester .  It is also related to or classified as enamine .   It is also related to or classified as enoate ester . It is also related to or classified as tetrahydropyridine, secondary amino compound, tertiary amino compound, monoterpenoid indole alkaloid, olefinic compound.
The molecule <smiles>C1(=NC(C=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)C=5C=CC=CC5F</smiles> is A beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 4-hydroxymidazolam. It has the role of drug metabolite. It has the role of human urinary metabolite. Its functional parent is 4-hydroxymidazolam.   It is also related to or classified as organochlorine compound .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as imidazobenzodiazepine, beta-D-glucosiduronic acid, monosaccharide derivative.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a tripeptide composed of L-lysine, L-tyrosine and L-glutamic acid joined in sequence by peptide linkages. It derives from a L-lysine, a L-tyrosine and a L-glutamic acid.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)COS(O)(=O)=O</smiles> is A steroid sulfate that is the sulfuric ester derivative of 5beta-cyprinol. Its functional parent is 5beta-cyprinol.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as steroid sulfate, 12alpha-hydroxy steroid, 26-hydroxy steroid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N</smiles> is pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema. It has a role as a diuretic and a sodium channel blocker.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)C=5C=CC=CC5F</smiles> is A beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 1-hydroxymidazolam. It has the role of drug metabolite. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is 1-hydroxymidazolam.   It is also related to or classified as organochlorine compound .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as imidazobenzodiazepine, beta-D-glucosiduronic acid, monosaccharide derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-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-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC=CC(C1(C(=O)O)O)O</smiles> is a cyclohexadienecarboxylic acid that is cyclohexa-2,4-diene-1-carboxylic acid substituted by hydroxy group at positions 1 and 6 and a methyl group at position 2. It is a conjugate acid of a 1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate.
The molecule <smiles>C1=CC=C2C(=C1)C=CC(=O)N2</smiles> is a monohydroxyquinoline carrying a hydroxy substituent at position 2. It is an intermediate metabolite produced duting the microbial degradation of quinoline. It has a role as a bacterial xenobiotic metabolite. It is a tautomer of a quinolin-2(1H)-one.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C)C=CC4)[C@@H]5[C@@H](OC(=O)C)C=CC=C5C2)C</smiles> is Haematocin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1</smiles> is A 3-hydroxyacyl-CoA having (1-hydroxycyclohexyl)acetyl as the S-acyl group. Its functional parent is coenzyme A. Its functional parent is (1-hydroxycyclohexyl)acetic acid. It is a conjugate acid of (1-hydroxycyclohexyl)acetyl-CoA(4-). It is also related to or classified as 3-hydroxy fatty acyl-CoA .
The molecule <smiles>COC(=O)[C@@]12[C@@H](C=CC=C1C(=O)C3=C(C=C(C=C3O2)CO)O)O</smiles> is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a hydroxymethyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antimicrobial agent, an antineoplastic agent and a Penicillium metabolite. It is a member of phenols, a member of benzyl alcohols, a member of xanthones and a methyl ester.
The molecule <smiles>[Cl-].CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C</smiles> is mitoTracker Orange. It has the role of fluorochrome. It is also related to or classified as organic chloride salt.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A diadenosyl triphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(3)-positions. It has the role of mouse metabolite. It is a conjugate acid of P(1),P(3)-bis(5'-adenosyl) triphosphate(3-). It is also related to or classified as diadenosyl triphosphate.
The molecule <smiles>C1(=NC(C=2N(C=3C1=CC(=CC3)Cl)C(=NC2)CO)O)C=4C=CC=CC4F</smiles> is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at positions 2 and 4. It is the minor metabolite of the anesthetic, midazolam. It has the role of drug metabolite. Its functional parent is midazolam.  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as organochlorine compound . It is also related to or classified as monofluorobenzenes . It is also related to or classified as imidazobenzodiazepine.
The molecule <smiles>CC1CCC(C1C=O)C(C)C=O</smiles> is a dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 1-methyl-2-oxoethyl group at position 5. It is a dialdehyde and an iridoid monoterpenoid.
The molecule <smiles>O[C@H]1CC(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O</smiles> is 2-deoxy-D-ribose 1,5-bisphosphate. Its functional parent is D-ribose. It is also related to or classified as 2-deoxyribose bisphosphate.
The molecule <smiles>COC1=C(C=CC2=C1OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 7, 3' and 4' and methoxy groups at positions 3 and 8. Isolated from Mimosa diplotricha, it exhibits cytotoxic activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone, a dimethoxyflavone and a member of catechols. It derives from a flavone.
The molecule <smiles>C1(=NC(C=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)O)C=4C=CC=CC4F</smiles> is an imidazobenzodiazepine that is midazolam which is substituted by a hydroxy group at position 4. It is the minor hydroxylated metabolite of the anesthetic, midazolam. It has the role of drug metabolite. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is midazolam.   It is also related to or classified as organochlorine compound . It is also related to or classified as monofluorobenzenes . It is also related to or classified as imidazobenzodiazepine, organic hydroxy compound.
The molecule <smiles>N[C@@H](CCCCNC=O)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is the N(6)-formyl derivative of L-lysine. It is also related to or classified as N(6)-acyl-L-lysine . It is also related to or classified as formamides, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)CCC(C(C)C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O</smiles> is a organosulfate oxoanion obtained by the deprotonation of the sulfo group of holothurin A4 acid. It is a conjugate base of a holothurin A4 acid.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO</smiles> is 5beta-cyprinol. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid .    It is also related to or classified as cyprinol . It is also related to or classified as 12alpha-hydroxy steroid, 26-hydroxy steroid, 27-hydroxy steroid.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid in which the oxo group is located at position 13. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoate.
The molecule <smiles>C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)CO)C=4C=CC=CC4F</smiles> is an imidazobenzodiazepine that is midazolam in which one of the hydrogens of the methyl group is substituted by a hydroxy group. It is the major metabolite of the anesthetic, midazolam. It has the role of drug metabolite. It has the role of human urinary metabolite. It has the role of human blood serum metabolite. Its functional parent is midazolam.  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as organochlorine compound . It is also related to or classified as monofluorobenzenes . It is also related to or classified as imidazobenzodiazepine.
The molecule <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-38879. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.