mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC=CC=C1\C=C\CCCCCCCCCCC(O)=O</smiles> is A member of the class of toluenes that is toluene substituted by a (1E)-12-carboxydodec-1-en-1-yl group at position 2. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid, toluenes, olefinic compound.
The molecule <smiles>CCCCCCC(C)CC(=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</smiles> is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methylnonanoyl-CoA; major species at pH 7.3. It is a medium-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-methylnonanoyl-CoA.
The molecule <smiles>C1=CC(=CC=C1/C=C\\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O</smiles> is a stilbenol that is cis-resveratrol attached to a beta-D-glucopyranosiduronic acid residue at position 3 via a glycosidic linkage. It has a role as a mouse metabolite and a human metabolite. It is a stilbenol and a beta-D-glucosiduronic acid. It derives from a cis-resveratrol.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C</smiles> is N-[(4R,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=C(C=C1)O)/C=C\\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)OC(=O)/C=C\\C4=C(C=CC(=C4)OC)O)O)O</smiles> is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 are substituted by [(2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, an enoate ester, a monosaccharide derivative, a polyphenol and an aromatic ether.
The molecule <smiles>[NH3+]C(CC1=CC(=O)C(O)=CC1=O)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of topaquinone; major structure at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/CO)=Nc1c(OC)cc(OC)cc41</smiles> is 9-Demethoxy-18-demethylgardneramine. It has the role of metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\\C)O[C@@H]1C(C)C</smiles> is a macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin. It is a macrocyclic lactone and a spiroketal. It derives from an avermectin B1b.
The molecule <smiles>C=1(C=C(C(=C(C1)O)C(=O)[H])C)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogen at position 6 has been replaced by a methyl group. It is a fungal metabolite isolated from Grifola frondosa and Phlebiopsis gigantea. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of fungal metabolite. It is also related to or classified as dihydroxybenzaldehyde .
The molecule <smiles>C1[C@@H]2[C@H]([C@@H]([C@@H](N2)C3=CC=CC(=O)N31)C(=O)NCC4=CC(=CC(=C4)F)F)CO</smiles> is LSM-11607. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is estra-1,3,5(10)-trien-3-ol substituted by additional hydroxy groups at positions 16 and 17 (16alpha,17beta-stereoisomer). It has a role as an estrogen, a human metabolite, a human xenobiotic metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
The molecule <smiles>C1CNCCNCCCNCCNC1</smiles> is 1,4,8,11-tetraazacyclotetradecane. It is also related to or classified as saturated organic heteromonocyclic parent, crown amine, azacycloalkane.
The molecule <smiles>[O-]C(=O)c1ccc(Cl)cc1Cl</smiles> is A chlorobenzoate obtained by deprotonation of the carboxy group of 2,4-dichlorobenzoic acid. It has the role of bacterial metabolite. Its functional parent is benzoate. It is also related to or classified as chlorobenzoate.
The molecule <smiles>C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCC1=CNC=N1)C1=C(O)C=CC=C1</smiles> is A hydroxamic acid resulting from the formal condensation of the carboxy group of (4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid with N-hydroxy-2-(1H-imidazol-4-yl)ethanamine. It is a biosynthetic intermediate in the synthesis of pseudomonine. It has the role of bacterial metabolite.   It is also related to or classified as phenols . It is also related to or classified as hydroxamic acid, imidazoles, oxazoline.
The molecule <smiles>[H][C@]12C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)COC(C)=O</smiles> is Hirsutalin H, (rel)-. It has the role of metabolite.  It is also related to or classified as butyrate ester . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C1=CSC=C1</smiles> is a monocyclic heteroarene that is furan in which the oxygen atom is replaced by a sulfur. It has a role as a non-polar solvent. It is a mancude organic heteromonocyclic parent, a member of thiophenes, a monocyclic heteroarene and a volatile organic compound.
The molecule <smiles>C1CCC2=C(C1)C(=C(S2)NC(=O)C3=NC=CN=C3)C(=O)N</smiles> is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyrazinecarboxamide. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=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</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA.
The molecule <smiles>C1=CC(=CC=C1CCN)OS(=O)(=O)O</smiles> is an aryl sulfate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is an aryl sulfate and a primary amino compound. It derives from a tyramine. It is a tautomer of a tyramine sulfate zwitterion.
The molecule <smiles>[H][C@]12C\C(C)=C\C[C@H](OC(C)=O)[C@@](C)(O)[C@]([H])(O1)[C@]1([H])[C@]([H])(CC=C(C)[C@]21[H])[C@@H](C)CO</smiles> is Hirsutalin G, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1c(OC)c(OC)c(OC)cc41</smiles> is 19(E)-11-Methoxy-9,18-didemethoxygardneramine. It has the role of metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>CC1NC(C(S1)(C)C)C(=O)O</smiles> is 1,3-Thiazolidine substituted with methyl groups at C-2, -5 and -5 and with a carboxy group at C-4, representing the thiazolidine ring of a generalised penicillin structure. It has a role as an allergen. It is a member of thiazolidines and a monocarboxylic acid.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC(=CC=C2)Cl)Br</smiles> is 2-bromo-N'-[(3-chlorophenyl)-oxomethyl]benzohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H]C(CC)=CCCCCCCC(O)=O</smiles> is an undecenoic acid having its double bond in the 8-position. It is a conjugate acid of 8-undecenoate. It is also related to or classified as undecenoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-octadecylglycerone 3-phosphate.
The molecule <smiles>CCCCCC/C=C/CCCCCCCC(=O)O</smiles> is a straight-chain, monounsaturated, 16-carbon fatty acid with a trans-double bond at position C-9; the trans-isomer of palmitoleic acid and predominant trans-16:1 isomer in cheeses from goat and ewe milk. Major dietary sources are partly hydrogenated vegetable oils. It is a monounsaturated fatty acid and a long-chain fatty acid.
The molecule <smiles>NC(CC1=CC(=O)C(O)=CC1=O)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is alanine substituted at position 3 by a 2-hydroxy-1,4-benzoquinon-5-yl group. It is also related to or classified as monohydroxy-1,4-benzoquinones . It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](CC(O1)(C(=O)O)O)O)N)O)O</smiles> is the acetate ester of the primary hydroxy group of neuraminic acid. It is an acetate ester and a member of neuraminic acids. It derives from a keto-neuraminic acid and a 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C1=CC(=CC=C1/C=C(\\C#N)/C(=O)O)O</smiles> is a monohydroxycinnamic acid that is 4-hydroxycinnamic acid in which the hydrogen alpha- to the carboxy group is replaced by a cyano group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of peptides and oligonucleotides. It has a role as a MALDI matrix material. It is a nitrile, a member of phenols and a monohydroxycinnamic acid.
The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C\C)=Nc1c(OC)cc(OC)cc41</smiles> is 19(E)-9,18-Didemethoxygardneramine. It has the role of metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc12</smiles> is an indolecarboxamide obtained by formal condensation of the carboxy group of indole-2-carboxylic acid with the exocyclic amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one. A cholecystokinin antagonist used for treatment of gastrointestinal disorders. It has the role of antineoplastic agent. It has the role of gastrointestinal drug. It has the role of apoptosis inducer. It has the role of cholecystokinin antagonist. It is also related to or classified as 1,4-benzodiazepinone, indolecarboxamide.
The molecule <smiles>Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1</smiles> is A methyladenosine in which the methyl group is located at position 2 on the adenine ring. It is also related to or classified as methyladenosine.
The molecule <smiles>[H][C@]12CC[C@@](C)(OC(=O)C(CC)OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]1([H])C(=O)C[C@@]2(C)O)[C@@H](C)CO</smiles> is Hirsutalin F. It has the role of metabolite.  It is also related to or classified as butyrate ester . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC/C=C/CC(=O)O</smiles> is a hexenoic acid with the double bond at position 3. It has a role as a plant metabolite.
The molecule <smiles>C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O</smiles> is an anthracycline that is the 4'-epi-isomer of doxorubicin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent and an antimicrobial agent. It is an anthracycline, a deoxy hexoside, an anthracycline antibiotic, an aminoglycoside, a monosaccharide derivative, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin. It is a conjugate acid of a 4'-epidoxorubicinium.
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)C(=O)c1ccccc1</smiles> is an acyl-CoA(4-) that is the tetraanion of phenylglyoxylyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 8-oxo-dGTP arising from partial deprotonation of the triphosphate OH groups. It is a conjugate base of an 8-oxo-dGTP. It is a conjugate acid of an 8-oxo-dGTP(4-).
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)C)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)CN</smiles> is a glycine derivative that is the amide obtained by formal condensation of the carboxy group of glycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a glycine derivative.
The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(O)C=C2)C3=CC=CC=C3</smiles> is 7-Hydroxy-8-methoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C</smiles> is ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It derives from a hydride of an ergotaman.
The molecule <smiles>[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/CO)=Nc1cc2OCOc2c(OC)c41</smiles> is 18-demethylgardfloramine. It has the role of metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>CC(C(C)=O)C([O-])=O</smiles> is 2-methylacetoacetate. Its functional parent is butyrate. It is also related to or classified as 3-oxo monocarboxylic acid anion .
The molecule <smiles>[H][C@]12C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CC=C(C)[C@]21[H])C(C)C</smiles> is Hirsutalin E. It has the role of metabolite.  It is also related to or classified as butyrate ester . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC1=CC(N(C2=CC3=C(C=C12)C(=C4C=C5C(=CC([N+](=C5C=C4O3)C)(C)C)C)C6=C(C=C(C=C6)NC(=O)C7=CC=C(C=C7)CCl)C(=O)[O-])C)(C)C</smiles> is the 5-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has a role as a fluorochrome.
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[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds. Its functional parent is cellobiose. Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp. It is also related to or classified as glucotriose.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O</smiles> is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid, a monocarboxylic acid and a triterpenoid saponin. It derives from a gypsogenic acid. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@@H](CC(=O)[O-])O</smiles> is the conjugate base of (S)-3-hydroxybutyric acid. It is a conjugate base of a (S)-3-hydroxybutyric acid. It is an enantiomer of a (R)-3-hydroxybutyrate.
The molecule <smiles>CC#Cc1cc(C)nc(Nc2ccccc2)n1</smiles> is A member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying additional methyl and 1-propynyl substituents at positions 4 and 6 respectively. A fungicide used to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has the role of hepatotoxic agent. It has the role of aryl hydrocarbon receptor agonist. It has the role of antifungal agrochemical.   It is also related to or classified as acetylenic compound . It is also related to or classified as aminopyrimidine, secondary amino compound, anilinopyrimidine fungicide.
The molecule <smiles>CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C)[N+](=O)[O-]</smiles> is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene and a m-xylene.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)CCCC(C)C</smiles> is A cholesteryl ester in which the acyl group contains 20 carbons in total and 0 double bonds. It is also related to or classified as cholesteryl ester .
The molecule <smiles>CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F</smiles> is N-[(2S,3R,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-amino sugar having N-acetyl-alpha-D-glucosamine as the amino sugar component. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-alpha-D-glucosamine(2-).
The molecule <smiles>[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)C(CC)OC(C)=O)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)CO</smiles> is Hirsutalin D, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC=CC=C4</smiles> is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of phenylacetic acid and the secodary amino group of (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine. It has a role as a kappa-opioid receptor agonist, an anti-inflammatory agent and a diuretic. It is an oxaspiro compound, a N-alkylpyrrolidine, an organic heterobicyclic compound and a monocarboxylic acid amide.
The molecule <smiles>Br[Mg]c1ccccc1</smiles> is phenylmagnesium bromide. It has the role of Grignard reagent. It is also related to or classified as arylmagnesium halide.
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@@H](C(=O)[O-])[NH3+])[NH3+]</smiles> is an alpha-amino acid zwitterion resulting from a transfer of two protons from the carboxy groups to the amino groups of isonocardicin C; major species at pH 7.3. It is a tautomer of an isonocardicin C.
The molecule <smiles>C1CC1CC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> is (6R,7R,8S)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C</smiles> is 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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=CCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O</smiles> is a monohydroxyanthraquinone that is 9,10-anthraquinone in which the hydrogens at positions 1 and 2 are replaced by a hydroxy and an allyl group, respectively. It has a role as an EC 1.4.1.3 {glutamate dehydrogenase [NAD(P)(+)]} inhibitor.
The molecule <smiles>CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1</smiles> is A benzodiazepine that is 3H-1,4-benzodiazepine 4-oxide substituted by a chloro group at position 7, a phenyl group at position 5 and a methylamino group at position 2. It has the role of anxiolytic drug. It has the role of sedative. It has the role of anaesthesia adjuvant.  It is also related to or classified as N-oxide . It is also related to or classified as organochlorine compound . It is also related to or classified as benzodiazepine, secondary amino compound.
The molecule <smiles>[Na+].[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is an organic sodium salt which is the disodium salt of dexamethasone phosphate. It has the role of glucocorticoid receptor agonist. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC(=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(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#34-CoA; major species at pH 7.3. It is a conjugate base of an oscr#34-CoA.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=N)C=C2)C3=CC=C(C=C3)N(C)C</smiles> is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-(dimethylamino)phenyl groups. The hydrochloride salt is the histological dye 'Methyl violet 2B'. It has a role as an antineoplastic agent, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, a fluorochrome and a histological dye. It is an imine, a substituted aniline and a tertiary amino compound. It is a conjugate base of a Methyl violet 2B(1+).
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1cc4OCOc4c(OC)c51)[N+]3([O-])C\C2=C/COC</smiles> is Gardfloramine-N(4)-oxide. It has the role of metabolite. It is also related to or classified as tertiary amine oxide . It is also related to or classified as tropane alkaloid.
The molecule <smiles>C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO</smiles> is A a deoxyketohexose comprising L-tagatose with the hydroxy group at position 6 replaced by hydrogen. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as deoxyketohexose .