anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[NH+](C)CCC1=CNC2=C1C(=CC=C2)OP(=O)([O-])[O-] is an organophosphate oxoanion resulting from the protons from the phosphate group and the protonation of the tertiary amino group of psilocybin. The major species at pH 7.3 It has a role as a fungal metabolite, a hallucinogen, a prodrug and a serotonergic agonist. It is a conjugate base of a psilocybin.
The molecule O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO O(C1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO is Quercetin 3-glucosyl-(1->2)-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1 C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid. Its functional parent is 14,15-EET . It is a conjugate acid of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .
The molecule CC(C)NC[C@H](C1=CC(=CC(=C1)O)O)O is a 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (S)-enantiomer of orciprenaline. It is a conjugate base of a (S)-orciprenaline(1+). It is an enantiomer of a (R)-orciprenaline.
The molecule CCCCC/C=C\\C/C=C\\C[C@@H]([C@H](C/C=C\\CCCC(=O)O)O)O is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid in which the two stereocentres at positions 8 and 9 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid.
The molecule [O]Br(=O)=O [O]Br(=O)=O is bromine trioxide. It is also related to or classified as inorganic radical , bromine oxide .
The molecule C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1 C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1 is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized icosatrienoyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .
The molecule [C@@H](C(C(=O)O)O)(C(=O)O)N is a 3-hydroxyaspartic acid that has R configuration at the carbon bearing the amino group. It has a role as a fungal metabolite. It is a D-aspartic acid derivative, a D-alpha-amino acid and a 3-hydroxyaspartic acid. It is an enantiomer of a 3-hydroxy-L-aspartic acid.
The molecule [Cl-].[H]C(CC[N+]([H])(C)C)=C1c2ccccc2CSc2ccccc12 [Cl-].[H]C(CC[N+]([H])(C)C)=C1c2ccccc2CSc2ccccc12 is dothiepin hydrochloride. It has the role of antidepressant . It is also related to or classified as hydrochloride .
The molecule C=12C(=C3[N+]4=C(C=C5[N+]6=C(C(=C7N8[C@]([C@@H]([C@]7(CCC(NC[C@@H](C)O)=O)C)CC(N)=O)([C@]([N+]1[Co-3]846)([C@]([C@@H]2CCC(=O)N)(CC(=O)N)C)C)[H])C)[C@H](C5(C)C)CCC(=O)N)[C@H]([C@@]3(CC(=O)N)C)CCC(=O)N)C C=12C(=C3[N+]4=C(C=C5[N+]6=C(C(=C7N8[C@]([C@@H]([C@]7(CCC(NC[C@@H](C)O)=O)C)CC(N)=O)([C@]([N+]1[Co-3]846)([C@]([C@@H]2CCC(=O)N)(CC(=O)N)C)C)[H])C)[C@H](C5(C)C)CCC(=O)N)[C@H]([C@@]3(CC(=O)N)C)CCC(=O)N)C is cobinamide. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as cobalt-corrinoid hexaamide .
The molecule C=1(CC2NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])CC=3NC(CC4NC(C(=C4C)CC)=O)=C(C3CCC(=O)[O-])C C=1(CC2NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])CC=3NC(CC4NC(C(=C4C)CC)=O)=C(C3CCC(=O)[O-])C is major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .
The molecule CC(C)CCCCCCCCCCCO is a long-chain primary fatty alcohol that is tridecan-1-ol substituted a methyl group at position 12. It derives from a hydride of a tridecane.
The molecule O=C(ON=C1C(=NC=2C=CC=CC21)C3=C(O)NC=4C=C(Br)C(=CC43)[N+](=O)[O-])C O=C(ON=C1C(=NC=2C=CC=CC21)C3=C(O)NC=4C=C(Br)C(=CC43)[N+](=O)[O-])C is 6-bromo-5-nitroindirubin-3'-acetoxime. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as organic molecular entity .
The molecule [Cl-] [Cl-] is A halide anion formed when chlorine picks up an electron to form an an anion. It has the role of cofactor . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as halide anion  . It is also related to or classified as monoatomic chlorine .
The molecule COc1cccc2c1n(C)c1O[C@H](Cc1c2=O)C(C)(C)O COc1cccc2c1n(C)c1O[C@H](Cc1c2=O)C(C)(C)O is Balfourodine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .
The molecule O=C(NC=1C=NC=CC1)C=2SC=CC2 O=C(NC=1C=NC=CC1)C=2SC=CC2 is sW106065 is an apoptosis inducer in malignant peripheral nerve sheath tumors (MPNST). SW106065 inhibits ATP consumption of sMPNST and other models of MPNST with an EC50 of 1 uM. SW106065 can be used for MPNST research. It is also related to or classified as organic molecular entity .
The molecule C1=CC=C(C=C1)COC2=CC=CC(=C2)CC3=CN(C(=O)NC3=O)COCCO is a benzyl ether that consists of acyclouridine bearing a 3-(benzyloxy)benzyl substituent at position 5. It is a primary alcohol, a benzyl ether and a hydroxyether. It derives from a uracil.
The molecule C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1 C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid. Its functional parent is 11,12-EET . It is a conjugate acid of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .
The molecule CCCCCCCCCC(=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 medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of decanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a decanoic acid and a coenzyme A. It is a conjugate acid of a decanoyl-CoA(4-).
The molecule C=1C(=CC=C(C1)O)C=2C=C3C4=C(C=CC3=NC2)C=CN=C4 C=1C(=CC=C(C1)O)C=2C=C3C4=C(C=CC3=NC2)C=CN=C4 is A member of the class of phenanthrolines that is 2,7-phenanthroline substituted at position 9 by a 4-hydroxyphenyl group. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . It is also related to or classified as phenols  . It is also related to or classified as phenanthrolines .
The molecule [C@@]1(CC/C(/C)=C/CO)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O [C@@]1(CC/C(/C)=C/CO)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O is A labdane diterpenoid that is labdane which has been hydroxylated at position 5 of the decalin ring and in which the 3-methylpentyl substituent (also at position 5 of the decalin ring) has been dehydrogenated to introduce a trans double bond at the 3-4 position and hydroxylated at position 5. It has the role of plant metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as labdane diterpenoid , carbobicyclic compound .
The molecule CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O)O is the organophosphate oxoanion that is the trianion of TDP arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a TDP.
The molecule CC(C)C1=NC=C(CC2=CC=CC=C2)NC1=O CC(C)C1=NC=C(CC2=CC=CC=C2)NC1=O is A member of the class of pyrazinones that is pyrazin-2(1H)-one substituted by an isopropyl and benzyl groups at position 3 and 6, respectively. It is a natural product found in Staphylococcus aureus that inhibits calpain in a casein hydrolysis assay (IC50 = 1.3 muM), contributes to S. aureus infection in mice, and alters human keratinocyte gene expression. It has the role of bacterial metabolite . It has the role of calpain inhibitor . It is also related to or classified as pyrazinone , benzenes .
The molecule OC1(C2C(CC1O)C(=COC2OC3OC(C(O)C(O)C3O)CO)C(O)=O)C OC1(C2C(CC1O)C(=COC2OC3OC(C(O)C(O)C3O)CO)C(O)=O)C is Caryoptosidic acid. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .
The molecule C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1 C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)O1 is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as oxidized icosatrienoyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .
The molecule C1=CC(=CC=C1C=O)[N+](=O)[O-] is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.
The molecule O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@](O)(C([C@@H](O)CC5)(C)C)CC[C@]4(O3)C)C O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@](O)(C([C@@H](O)CC5)(C)C)CC[C@]4(O3)C)C is Arisugacin K. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule S=C=NCc1ccccc1 S=C=NCc1ccccc1 is benzyl isothiocyanate. It has the role of antibacterial drug .  It is also related to or classified as isothiocyanate  . It is also related to or classified as benzenes .
The molecule C1=CC2=C(C(=C1)[O-])C(=O)C(=O)C=C2O is the conjugate base of 2,8-dihydroxy-1,4-naphthoquinone arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is a conjugate base of a 2,8-dihydroxy-1,4-naphthoquinone.
The molecule [H][C@]12CC(C)(C)[C@@]1([H])CC[C@](C)(O)[C@@]1([H])CC[C@]21C [H][C@]12CC(C)(C)[C@@]1([H])CC[C@](C)(O)[C@@]1([H])CC[C@]21C is A carbotricyclic compound that is tricyclo[7.2.0.0(2,5)]undecane which is substituted by a hydroxy group at position 6 and by methyl groups at positions 2, 6, 10 and 10 (the 1S,2R,5S,6S,9S-diastereoisomer). It is a sesquiterpenoid isolated from Pinus koraiensis. It has the role of plant metabolite .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound .
The molecule O1C(C(O)C(O)C(O)C1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C6=CC=C(O)C=C6)COC(=O)/C=C/C7=CC=C(O)C=C7 O1C(C(O)C(O)C(O)C1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C6=CC=C(O)C=C6)COC(=O)/C=C/C7=CC=C(O)C=C7 is Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .
The molecule C=C(CCC(=O)[O-])C(=O)[O-] is dicarboxylate anion of 2-methylideneglutaric acid; major species at pH 7.3. It is a conjugate base of a 2-methylideneglutaric acid.
The molecule OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O is an organophosphate oxoanion that is the dianion of D-fructofuranose 1-phosphate. It has the role of fundamental metabolite . It is also related to or classified as monosaccharide 1-phosphate(2-)  . It is also related to or classified as organophosphate oxoanion .
The molecule CC1=CC(=C(C=C1)NC=NC)C is a member of the class of formamidines that is N-methylimidoformamide in which the hydrogen attached to the nitrogen atom has been replaced by a 2,4-dimethylphenyl group. It is a metabolite of the insecticide amitraz. It has a role as a marine xenobiotic metabolite. It is a member of benzenes and a member of formamidines.
The molecule C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H]([NH3+])C(=O)[O-])O)=O C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H]([NH3+])C(=O)[O-])O)=O is major microspecies at pH 7.3. Its functional parent is cyclo(L-arginyl-(Z)-dehydro-3,4-dihydroxytyrosyl) .  It is also related to or classified as guanidinium ion  . It is also related to or classified as alpha-amino-acid cation .
The molecule CC(=CCC/C(=C\\COC(=O)C)/C)C is an acetate ester resulting from the formal condensation of the hydroxy group of nerol with the carboxy group of acetic acid. It has a role as a volatile oil component, a fragrance and a plant metabolite. It is an acetate ester, a monoterpenoid and an olefinic compound. It derives from a nerol.
The molecule O=C1OC(C2=CC(=C(OC(=O)C)C(=C2)C)CC)=CC=C1C O=C1OC(C2=CC(=C(OC(=O)C)C(=C2)C)CC)=CC=C1C is Penipyrol B. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .
The molecule COC1=CC=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC7=C(C=C6)C=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-] is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of benzo scarlet 4BNS free acid. It is a conjugate base of a benzo scarlet 4BNS free acid.
The molecule C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F is a tertiary alcohol that is ethanol in which one of the hydrogens at position 1 is replaced by an p-fluorophenyl group, the other hydrogen at position 1 is replaced by a p-fluorophenyl group, and one of the hydrogens at position 2 is replaced by a 1H-1,2,4-triazol-1-yl group. It is a member of triazoles, a tertiary alcohol and a member of monofluorobenzenes.
The molecule CC(C(C)=O)C(=O)OCc1ccccc1 CC(C(C)=O)C(=O)OCc1ccccc1 is A benzyl ester obtained by the formal condensation of the carboxy group of 2-methylacetoacetic acid with the hydroxy group of  benzyl alcohol. Its functional parent is 2-methylacetoacetic acid . It is also related to or classified as fatty acid ester  . It is also related to or classified as beta-ketoester , methyl ketone , benzyl ester .
The molecule FC1=CC=CC(F)=C1N=NC1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1 FC1=CC=CC(F)=C1N=NC1=NN(CC2=C(F)C=CC=C2C(F)(F)F)C=C1 is A monoazo compound that is a photoisomerizable analogue of GSK-5498A. It is a Ca2+ release-activated Ca2+ (CRAC) channel inhibitor which exists in the trans-configuration in the dark (415nm) and in the cis-configuration under 365 nm illumination. It has the role of calcium channel blocker .  It is also related to or classified as difluorobenzene  . It is also related to or classified as pyrazoles , monoazo compound , (trifluoromethyl)benzenes .
The molecule C1CC(NC1)C(=O)[O-] is an alpha-amino-acid anion that is the conjugate base of proline, arising from deprotonation of the carboxy group. It is a conjugate base of a proline.
The molecule C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C is a 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone.
The molecule C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1 C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1 is the  (2R,3S)-stereoisomer of  benzyl 2-methyl-3-hydroxybutanoate. It is also related to or classified as benzyl 2-methyl-3-hydroxybutanoate  .
The molecule C1=COC(=C1)C(=O)NCC(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of N-(2-furoyl)glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-(2-furoyl)glycine.
The molecule O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC=C(O)C=C5 O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)C5=CC=C(O)C=C5 is Neobignonoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2R,4aR,8aR)-configuration.. It has a role as a plant metabolite. It is a selinene and a member of octahydronaphthalenes.
The molecule O1C(C(O)(CO)CO)CC2=C1C=C(O)C3=C2N(C=4C(C3=O)=CC=CC4)C O1C(C(O)(CO)CO)CC2=C1C=C(O)C3=C2N(C=4C(C3=O)=CC=CC4)C is Gravacridonetriol. Its functional parent is acridone . It is also related to or classified as acridines .
The molecule CSCCC[C@@H](C(=O)O)N(O)O is a class of N,N-dihydroxy-alpha-amino-acids consisting of homologues of N,N-dihydroxymethionine where there is a minimum of four methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-alpha-amino acid and a methyl sulfide. It is a conjugate acid of a N,N-dihydroxy-L-polyhomomethioninate.
The molecule O=C(C=1N=C(C=CC1)C2=NC=3C=CC=CC3N2)N4CCN(C(=O)C=5N=C(C=CC5)C6=NC=7C=CC=CC7N6)CC4 O=C(C=1N=C(C=CC1)C2=NC=3C=CC=CC3N2)N4CCN(C(=O)C=5N=C(C=CC5)C6=NC=7C=CC=CC7N6)CC4 is omilancor (BT-11) is an orally active lanthionine synthetase C-like 2 (LANCL2) binding compound for treating inflammatory bowel disease (IBD) (Kd value of 7.7 uM). It is also related to or classified as organic molecular entity .
The molecule [O-]C(=O)C(=O)c1ccccc1 [O-]C(=O)C(=O)c1ccccc1 is A member of the class of glyoxylates, that is obtained by removal of a proton from the carboxylic acid group of phenylglyoxylic acid. It has the role of human xenobiotic metabolite . Its functional parent is glyoxylate . It is also related to or classified as glyoxylates  .
The molecule [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 [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 A steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of betamethasone phosphate. It is also related to or classified as steroid phosphate oxoanion .
The molecule COC(=O)C[C@H](C(=O)O)N is a dicarboxylic acid monoester obtained by condensation of the side-chain carboxy group of D-aspartic acid with methanol. It has a role as a bacterial metabolite. It is a D-aspartic acid derivative and a dicarboxylic acid monoester.
The molecule NC(CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O NC(CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O is A phenylalanine derivative that is phenylalanine substituted by an azido group at position 4. It is also related to or classified as azide  . It is also related to or classified as phenylalanine derivative , aromatic amino acid , non-proteinogenic alpha-amino acid .
The molecule CC(C)([C@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O)O is a member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1,2,3-trihydroxy-3-methylbutyl group (the 1R,2S stereoisomer). Originally isolated from the roots of Angelica pubescens, angelitriol shows strong inhibitory effects on human platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a member of coumarins, an aromatic ether and a triol.
The molecule CNC1(CCCCC1=O)c1ccccc1Cl CNC1(CCCCC1=O)c1ccccc1Cl is A member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group. It has the role of analgesic . It has the role of xenobiotic . It has the role of intravenous anaesthetic . It has the role of neurotoxin . It has the role of NMDA receptor antagonist . It has the role of environmental contaminant . It is also related to or classified as cyclohexanones , secondary amino compound , monochlorobenzenes .
The molecule [O-]C(=O)Cc1ccc(cc1)[N+]([O-])=O [O-]C(=O)Cc1ccc(cc1)[N+]([O-])=O is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4-nitrophenyl)acetic acid; it is the major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1 C(CCC)C/C=C\C/C=C\CC1C(C/C=C\CCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)O1 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. Its functional parent is 8,9-EET . It is a conjugate acid of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .
The molecule C(CC=O)CC(C(=O)[O-])[NH3+] is zwitterionic form of allysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an allysine.
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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1 CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1 is the simplest member of the class of  benzoyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoic acid. It has the role of mouse metabolite . Its functional parent is benzoic acid . It is a conjugate acid of benzoyl-CoA(4-) . It is also related to or classified as benzoyl-CoAs .
The molecule CC(=O)NC1=CC=C(C=C1)C(=O)O is a amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4. It derives from a 4-aminobenzoic acid. It is a conjugate acid of a 4-acetamidobenzoate.
The molecule OC1(C(CCCC1)CN(C)C)C2=CC(O)=CC=C2 OC1(C(CCCC1)CN(C)C)C2=CC(O)=CC=C2 is O-Desmethyl-cis-tramadol.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .
The molecule [H][C@]12C=C(C)CC[C@@]1([H])[C@](C)(O)CC[C@@H]2C(C)C [H][C@]12C=C(C)CC[C@@]1([H])[C@](C)(O)CC[C@@H]2C(C)C is A cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1R,4R,4aS,8aR)-configuration. It is also related to or classified as octahydronaphthalenes , cadinane sesquiterpenoid .
The molecule C1COCCO1 is a dioxane with oxygen atoms at positions 1 and 4. It has a role as a non-polar solvent, a carcinogenic agent and a metabolite. It is a volatile organic compound and a dioxane.
The molecule CCC(C)c1ccccc1O CCC(C)c1ccccc1O is A member of the class of phenols that is phenol carrying a butan-2-yl group at position 2. It is also related to or classified as phenols  .