anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [NH3+]C(CC1=CC(=O)C(O)=CC1=O)C([O-])=O [NH3+]C(CC1=CC(=O)C(O)=CC1=O)C([O-])=O 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 [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 [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 is 9-Demethoxy-18-demethylgardneramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .
The molecule 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 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 C=1(C=C(C(=C(C1)O)C(=O)[H])C)O C=1(C=C(C(=C(C1)O)C(=O)[H])C)O is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogen at position 6 has been replaced by a methyl group.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 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 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 is LSM-11607. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O 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 C1CNCCNCCCNCCNC1 C1CNCCNCCCNCCNC1 is 1,4,8,11-tetraazacyclotetradecane. It is also related to or classified as saturated organic heteromonocyclic parent , crown amine , azacycloalkane .
The molecule [O-]C(=O)c1ccc(Cl)cc1Cl [O-]C(=O)c1ccc(Cl)cc1Cl 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 C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCC1=CNC=N1)C1=C(O)C=CC=C1 C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCC1=CNC=N1)C1=C(O)C=CC=C1 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 [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 [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 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 C1=CSC=C1 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 C1CCC2=C(C1)C(=C(S2)NC(=O)C3=NC=CN=C3)C(=O)N C1CCC2=C(C1)C(=C(S2)NC(=O)C3=NC=CN=C3)C(=O)N 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 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 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 C1=CC(=CC=C1CCN)OS(=O)(=O)O 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 [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 [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 is Hirsutalin G, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule [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 [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 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 CC1NC(C(S1)(C)C)C(=O)O 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 C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC(=CC=C2)Cl)Br C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC(=CC=C2)Cl)Br 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 [H]C(CC)=CCCCCCCC(O)=O [H]C(CC)=CCCCCCCC(O)=O 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 CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-] 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 CCCCCC/C=C/CCCCCCCC(=O)O 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 NC(CC1=CC(=O)C(O)=CC1=O)C(O)=O NC(CC1=CC(=O)C(O)=CC1=O)C(O)=O 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 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 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 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 CC(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](CC(O1)(C(=O)O)O)O)N)O)O 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 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 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 C1=CC(=CC=C1/C=C(\\C#N)/C(=O)O)O 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 [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 [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 is 19(E)-9,18-Didemethoxygardneramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .
The molecule CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc12 CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc12 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 Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 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 [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 [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 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 CC/C=C/CC(=O)O is a hexenoic acid with the double bond at position 3. It has a role as a plant metabolite.
The molecule 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 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 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 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 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 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 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 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 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 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 C1=CC=C2C=C(C=CC2=C1)NC(=O)CN 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 O1C(CC(=O)C2=C1C(OC)=C(O)C=C2)C3=CC=CC=C3 O1C(CC(=O)C2=C1C(OC)=C(O)C=C2)C3=CC=CC=C3 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 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 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 [H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/CO)=Nc1cc2OCOc2c(OC)c41 [H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\C1=C/CO)=Nc1cc2OCOc2c(OC)c41 is 18-demethylgardfloramine. It has the role of metabolite . It is also related to or classified as tropane alkaloid .
The molecule CC(C(C)=O)C([O-])=O CC(C(C)=O)C([O-])=O is 2-methylacetoacetate. Its functional parent is butyrate . It is also related to or classified as 3-oxo monocarboxylic acid anion  .
The molecule [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 [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 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 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 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 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 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 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 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 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 C[C@@H](CC(=O)[O-])O 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 CC#Cc1cc(C)nc(Nc2ccccc2)n1 CC#Cc1cc(C)nc(Nc2ccccc2)n1 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 CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C)[N+](=O)[O-] 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 [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 [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 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 CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F 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 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 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 [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 [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 is Hirsutalin D, (rel)-. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC=CC=C4 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 Br[Mg]c1ccccc1 Br[Mg]c1ccccc1 is phenylmagnesium bromide. It has the role of Grignard reagent . It is also related to or classified as arylmagnesium halide .
The molecule 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+] 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 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 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 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 CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C 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 C=CCC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O 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 CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1 CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1 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 [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 [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 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 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 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 CN(C)C1=CC=C(C=C1)C(=C2C=CC(=N)C=C2)C3=CC=C(C=C3)N(C)C 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 [H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1cc4OCOc4c(OC)c51)[N+]3([O-])C\C2=C/COC [H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1cc4OCOc4c(OC)c51)[N+]3([O-])C\C2=C/COC 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 C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO 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  .
The molecule O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C(=C(O)C=C(O)C2)C(=O)CC(=O)C3=CC=CC=C3)CO O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C(=C(O)C=C(O)C2)C(=O)CC(=O)C3=CC=CC=C3)CO is 2',4',6',beta-Tetrahydroxychalcone 2'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .