anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)NC(=O)C is a polyprenyl glycosyl phosphate consisting of N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of a N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-).
The molecule C=1(C(C[C@H](O)C1C)=O)C/C=C\C C=1(C(C[C@H](O)C1C)=O)C/C=C\C is A beta-hydroxy ketone that is cyclopent-2-en-1-one which is substituted at positions 2, 3, and 4 by (2Z)-but-2-en-1-yl, methyl, and hydroxy groups, respectively (the 2S enantiomer). It is also related to or classified as secondary allylic alcohol  .   It is also related to or classified as enone  . It is also related to or classified as monoterpenoid , alicyclic ketone , beta-hydroxy ketone .
The molecule CC(=O)[C@H]([C@@H](C(=O)COP(=O)(O)O)O)O is a ketohexose monophosphate having keto groups at the 2- and 5-positions, hydroxy groups at the 3- and 4-positions and the phosphate group at the 6-position. It is a conjugate acid of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-).
The molecule CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1 CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1 is A dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. It has the role of xenobiotic . It has the role of environmental contaminant . Its functional parent is heptanoic acid . It is a conjugate acid of atorvastatin(1-) .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as pyrroles , dihydroxy monocarboxylic acid , aromatic amide , statin (synthetic) .
The molecule O=C1C2=C(O)C=3C(=O)C=C(OC)C(C3C=C2C(=O)C4=C1C5=C(C(=O)OC5)C(=C4)OC)=O O=C1C2=C(O)C=3C(=O)C=C(OC)C(C3C=C2C(=O)C4=C1C5=C(C(=O)OC5)C(=C4)OC)=O is Paramagnetoquinone B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule OC(C(O)CCCCCCCC)CCCCCCCCCCCC(O)=O OC(C(O)CCCCCCCC)CCCCCCCCCCCC(O)=O is 13,14-dihydroxy-docosanoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule OC(=O)CCCCCC(O)=O OC(=O)CCCCCC(O)=O is an alpha,omega-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5. It has the role of Escherichia coli metabolite . It has the role of Daphnia magna metabolite . It is a conjugate acid of pimelate . It is a conjugate acid of pimelate(1-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid .
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a phosphatidylcholine O-42:0 in which the alkyl and the acyl groups specified at positions 1 and 2 are eicosyl and docosanoyl respectively. It is a phosphatidylcholine O-42:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a docosanoic acid.
The molecule C1[C@H](N=C(N1)N)C[C@@H](C(=O)O)N is an L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is substituted by a 2-iminoimidazolidin-4-yl group. It is a member of imidazolidines, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-enduracididine(1+).
The molecule OC(=O)C1CCN1 OC(=O)C1CCN1 is an  azetidinecarboxylic acid that is azetidine substituted by a carboxy group at position 2. It is a plant non-protein amino acid. It has the role of teratogenic agent . It has the role of plant metabolite . It is also related to or classified as amino acid , azetidinecarboxylic acid .
The molecule C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C is a cholestanoid that is (5alpha)-cholest-7-ene substituted by a beta-hydroxy group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a Delta(7)-sterol.
The molecule [O-]c1c2ccoc2cc2oc(=O)ccc12 [O-]c1c2ccoc2cc2oc(=O)ccc12 is A phenolate anion that is the conjugate base of bergaptol, obtained by deprotonation of the phenolic hydroxy substituent. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .
The molecule C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC[C@@H]2C6=CC7=C(C=C6)C=CN=C7)O5)N(C)C)O)O is a member of the class of cortistatins that is substituted by hydroxy groups at positions 1 and 2, a dimethylamino group at the 3alpha position and an isoquinolin-7-yl group at the 17 position, with double bonds at the 9-11 and 10-19 positions (the 1R,2R,17beta enantiomer). It is a member of cortistatins, a diol and a secondary alcohol.
The molecule CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)[N+]([O-])=O CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)[N+]([O-])=O is A nitrazepam which is substituted at positions 1 by a methyl group. It is used as an anticonvulsant and as a hypnotic for the short-term management of insomnia. It has the role of anticonvulsant . It has the role of sedative . It has the role of GABA modulator . It has the role of antispasmodic drug . Its functional parent is nitrazepam . It is also related to or classified as 1,4-benzodiazepinone , C-nitro compound .
The molecule C=1(C(C[C@H](O)C1C)=O)C/C=C\CC C=1(C(C[C@H](O)C1C)=O)C/C=C\CC is A beta-hydroxy ketone that is (ZZ,S)-cinerolone in which the (2Z)-but-2-en-1-yl substituent has been replaced by a (2Z)-pent-2-en-1-yl group. It is also related to or classified as secondary allylic alcohol  .   It is also related to or classified as enone  . It is also related to or classified as monoterpenoid , alicyclic ketone , beta-hydroxy ketone .
The molecule C1C[NH2+]C[C@@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3 C1C[NH2+]C[C@@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3 is an organic cation obtained by protonation of the secondary amino function of (R)-SKF 38393. It is a conjugate acid of (R)-SKF 38393 . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule CN(C[C@@H]1COCCO1)S(=O)(=O)NC1=CC2=C(C=C1)C=CC1=C(C=C(C=N1)C1=CN(C)N=C1)C2=O CN(C[C@@H]1COCCO1)S(=O)(=O)NC1=CC2=C(C=C1)C=CC1=C(C=C(C=N1)C1=CN(C)N=C1)C2=O is A member of the class of benzocycloheptapyridines that is 5H-benzo[4,5]cyclohepta[1,2-b]pyridin-5-one substituted by 1-methyl-1H-pyrazol-4-yl and [{[(2R)-1,4-dioxan-2-yl]methyl}(methyl)sulfamoyl]amino groups at positions 3 and 7, respectively. It is a novel ATP-competitive multi-targeted inhibitor of activated c-Met (IC50 = 2.5 nM). It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of c-Met tyrosine kinase inhibitor . It is also related to or classified as pyrazoles , dioxanes , benzocycloheptapyridine , sulfamides .
The molecule O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)OC)/CC(=O)O)C O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)OC)/CC(=O)O)C is Skeletocutin I. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule 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)CCCCCCCCCCCCCCCO)O is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 16-hydroxyhexadecanoic acid. It has a role as a plant metabolite. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 16-hydroxyhexadecanoyl-CoA(4-).
The molecule N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O is A glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has S-configuration). Its functional parent is prostaglandin J2 . It is a conjugate acid of (S)-PGJ2-S-glutathione conjugate(2-) . It is also related to or classified as organic sulfide  .  It is also related to or classified as prostanoid  . It is also related to or classified as glutathione conjugate .
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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA(4-).
The molecule CCCCC/C=C\\C/C=C\\[C@@H]([C@H](CCCCCC(=O)O)O)O is a dihydroxy monocarboxylic acid that is the 7(S),8(S)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 7(S),8(S)-DiHODE(1-).
The molecule [Mo+5] [Mo+5] is molybdenum(5+). It is also related to or classified as monoatomic pentacation  . It is also related to or classified as molybdenum cation .
The molecule P(OC[C@@H]([C@@H](CO)O)O)([O-])(=O)[O-] P(OC[C@@H]([C@@H](CO)O)O)([O-])(=O)[O-] is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of D-erythritol 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-] is the anhydrous form of the bromide salt of ipratropium. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has a role as a bronchodilator agent, a muscarinic antagonist and an antispasmodic drug. It contains an ipratropium.
The molecule F[W--](F)(F)(F)(F)(F)(F)F F[W--](F)(F)(F)(F)(F)(F)F is octafluorotungstate(2-). It is also related to or classified as tungsten coordination entity , perfluorometallate anion .
The molecule CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O is ciprofibrate. It has the role of antilipemic drug .  It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid , cyclopropanes .
The molecule OC(=O)CCCCCCCCC1=CC=CC=C1 OC(=O)CCCCCCCCC1=CC=CC=C1 is 9-phenyl nonanoic acid. It is also related to or classified as medium-chain fatty acid  .
The molecule [H]C(=O)CCCCCCCCCCCCCCC [H]C(=O)CCCCCCCCCCCCCCC is hexadecanal. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as 2,3-saturated fatty aldehyde  .
The molecule O=C1N[C@H](C(=O)N2C1=CC=C2)C(O)C O=C1N[C@H](C(=O)N2C1=CC=C2)C(O)C is Macrophominol. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule FC1=CC=C(C(=O)C2CC[NH+](CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1 FC1=CC=C(C(=O)C2CC[NH+](CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1 is an ammonium ion resulting from the protonation of the piperidinyl nitrogen of LY-310762. It is a conjugate acid of LY-310762 . It is also related to or classified as ammonium ion derivative .
The molecule C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl.[K+] C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl.[K+] is the potassium salt of benazolin. It is used as a post-emergence herbicide for the control of annual weeds in crops. It has the role of herbicide . It has the role of synthetic auxin . It has the role of agrochemical . It is also related to or classified as potassium salt .
The molecule [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] is A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGJ2-S-glutathione conjugate; major species at pH 7.3. Its functional parent is prostaglandin J2(1-) . Its functional parent is glutathionate(1-) . It is also related to or classified as prostanoid anion .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O)NC(=O)C)C)O)C)O)O)O)O)O is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat. It has a role as an antigen.
The molecule COC1=CC(=CC(=C1)O)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC(=C(C(=C4)OC)OC)O is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one substituted by a 3-hydroxy-4,5-dimethoxyphenyl at position 3 and a 3-hydroxy-4,5-dimethoxyphenyl group at position 5. Isolated from the rhizomes of Imperata cylindrica, it exhibits vasodilative activity. It has a role as a metabolite and a vasodilator agent. It is a lignan, a gamma-lactone, a member of methoxybenzenes and a member of phenols.
The molecule NC(=N)NCCCCNC(=O)\C=C\c1ccc2O[C@@H]([C@@H](C(=O)NCCCCNC(N)=N)c2c1)c1ccc(O)cc1 NC(=N)NCCCCNC(=O)\C=C\c1ccc2O[C@@H]([C@@H](C(=O)NCCCCNC(N)=N)c2c1)c1ccc(O)cc1 is A member of the calss of benzofurans that is a homodimer of para-coumarylagmatine where a hydroxy group of one molecule has reacted across the other molecule's ethene double bond to combine the two molecules and form a furan ring. It has the role of metabolite . It has the role of adrenergic antagonist . Its functional parent is p-coumaroylagmatine .  It is also related to or classified as phenols  . It is also related to or classified as guanidines , benzofurans , aromatic ether , dicarboxylic acid diamide .
The molecule [Mo+4] [Mo+4] is molybdenum(4+). It is also related to or classified as monoatomic tetracation  . It is also related to or classified as molybdenum cation .
The molecule Cl[C@@]12C(=O)C3=C(O)C4=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC=C(CCC=C(C4)C)C)=O Cl[C@@]12C(=O)C3=C(O)C4=C(O)C=C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)CC=C(CCC=C(C4)C)C)=O is Napyradiomycin C1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C([C@H]([C@@H]1[C@H]2[C@@H](O[Sb](O2)(O1)O[Sb]34O[C@@H]([C@H](O3)[C@@H](CO)O)[C@@H](O4)C(=O)[O-])C(=O)[O-])O)O.O.O.O.O.O.O.O.O.O.O.[OH-].[Na+].[Na+].[Na+] is a D-gluconate adduct of indefinite composition containing between 30 and 34% of antimony(V), calculated with reference to dried and methanol-free substance. It is used as a treatment for leishmaniasis. It has a role as an antineoplastic agent and an antileishmanial agent.
The molecule S(O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)NCCS(O)(=O)=O)C)[H])([C@@H](O)C3)C)[H])([C@H](O)C2)[H])[H])(CC1)C)[H])(O)(=O)=O S(O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)NCCS(O)(=O)=O)C)[H])([C@@H](O)C3)C)[H])([C@H](O)C2)[H])[H])(CC1)C)[H])(O)(=O)=O is Taurocholic acid 3-sulfate. It is also related to or classified as bile acid taurine conjugate .
The molecule C(=CC[C@@H](COP([O-])(=O)OP(=O)([O-])[O-])C(C)=C)(C)C C(=CC[C@@H](COP([O-])(=O)OP(=O)([O-])[O-])C(C)=C)(C)C is trianion of (R)-lavandulyl diphosphate; major species at pH 7.3. It is also related to or classified as lavandulyl diphosphate(3-)  .
The molecule O=C1C2=C(O)C=3C(=O)C=C(NC)C(C3C=C2C(=O)C4=C1C5=C(C(=O)OC5)C(=C4)OC)=O O=C1C2=C(O)C=3C(=O)C=C(NC)C(C3C=C2C(=O)C4=C1C5=C(C(=O)OC5)C(=C4)OC)=O is Paramagnetoquinone A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule FC1=CC=C(C(=O)C2CCN(CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1 FC1=CC=C(C(=O)C2CCN(CC2)CCN3C(=O)C(C=4C3=CC=CC4)(C)C)C=C1 is A member of the class of oxindoles that is 1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-one in which the ethyl group has been substituted at position 2 by a 4-(p-fluorobenzoyl)piperidin-1-yl group.  It is a potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has the role of serotonergic antagonist . It has the role of receptor modulator .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as piperidines , oxindoles , tertiary amino compound , aromatic ketone .
The molecule N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O is A glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin J2 (where the newly formed stereocentre at position 9 has R-configuration). Its functional parent is prostaglandin J2 . It is a conjugate acid of (R)-PGJ2-S-glutathione conjugate(2-) . It is also related to or classified as organic sulfide  .  It is also related to or classified as prostanoid  . It is also related to or classified as glutathione conjugate .
The molecule C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl is a dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 2 is replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene.
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an oleic acid. It is a tautomer of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule CC(=O)N(O)CCCC[C@H]([NH3+])C([O-])=O CC(=O)N(O)CCCC[C@H]([NH3+])C([O-])=O is zwitterionic form of N(6)-acetyl-N(6)-hydroxy-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .
The molecule C=1(C=CC2=C(C1)NC=C2/C=C/C=3C=NC=CC3)F C=1(C=CC2=C(C1)NC=C2/C=C/C=3C=NC=CC3)F is A fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration). It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversion of trypophan to kynurenin. It has the role of EC 1.13.11.11 (tryptophan 2,3-dioxygenase) inhibitor . It is also related to or classified as fluoroindole , pyridines , olefinic compound .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C is 1-[[(3R,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC(O)=O)c1C2 [H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC(O)=O)c1C2 is treprostinil. It has the role of cardiovascular drug . It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of platelet aggregation inhibitor . It has the role of vitamin K antagonist . It has the role of human blood serum metabolite . It is also related to or classified as carboxylic acid  . It is also related to or classified as carbotricyclic compound .
The molecule C/C(=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)/[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA.
The molecule CC(C)CC([NH3+])C(O)=O CC(C)CC([NH3+])C(O)=O is an alpha-amino-acid cation that is the conjugate acid of leucine, arising from protonation of the amino group. It is a conjugate acid of leucine . It is also related to or classified as alpha-amino-acid cation .
The molecule CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC is an indole alkaloid cation that is the conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine . It is also related to or classified as indole alkaloid cation .
The molecule NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([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 NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([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 is dianion of NADH arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as hydrogen donor  . It is also related to or classified as nucleotide-sugar oxoanion .
The molecule O=C(O)CNC(=O)CC=1C=2C=CC=CC2NC1 O=C(O)CNC(=O)CC=1C=2C=CC=CC2NC1 is an N-acylglycine in which the N-acyl group is specified as indol-3-ylacetyl. It is also related to or classified as N-acylglycine  . It is also related to or classified as indoleacetic acid amide conjugate .
The molecule [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@@H]([C@H](C(C1)=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] is A prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (R)-PGJ2-S-glutathione conjugate; major species at pH 7.3. Its functional parent is prostaglandin J2(1-) . Its functional parent is glutathionate(1-) . It is also related to or classified as prostanoid anion .
The molecule CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)[O-])C)C(=O)OC)C)(C)C)O)C is an enolate anion resulting from the deprotonation of the enol group of andrastin F. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It is a conjugate base of an andrastin F.
The molecule CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O is a cephalosporin compound having 5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It has a role as an antibacterial drug and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a cephalosporin, a member of 1,3-thiazoles and an oxime O-ether.
The molecule CC(=CCCC(C)(C=C)C1=C(C2=C(C=C(C=C2O)O)C(=O)C1=O)[O-])C is an organic anion that is the conjugate base of 3-linalylflaviolin, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 3-linalylflaviolin.