mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2)Br)Br)Br</smiles> is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 3, 4, 2', and 4' positions have been replaced by bromines.
The molecule <smiles>[H][C@@]12C[C@@H](O[C@@H](C)[C@@]3([H])O[C@]3([H])C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)\C=C\C(=O)OC</smiles> is rel-3-((1S,2S,4R,6R,7S,9R,11R,12R)-2-Bromo-12-chloro-7-methyl-5,8,14-trioxa-tricyclo[9.2.1.0[4,6]]tetradec-9-yl)-acrylic acid methyl ester. It has the role of metabolite. It is also related to or classified as fatty acid ester .
The molecule <smiles>CC1=C([C@]2(CCC(=O)C([C@@H]2C[C@H]1O)(C)C)C)CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a triterpenoid and a member of octahydronaphthalenes.
The molecule <smiles>CCC#N</smiles> is a nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has a role as a polar aprotic solvent. It is a volatile organic compound and an aliphatic nitrile.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide compound consisting of a beta-D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->3)-{alpha-D-Man-(1->3)-[{alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a (1->4)-linkage and two alpha-L-Fuc residues attached via (1->3)- and (1->6)-linkages. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>[NH+]1=CC=C(C=2C1=CC(Cl)=CC2)NC(CCC[NH+](CC)CC)C</smiles> is A quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug chloroquine. It is the major species at pH 7.3. It is a conjugate acid of chloroquine. It is also related to or classified as tertiary ammonium ion . It is also related to or classified as quinolinium ion.
The molecule <smiles>S(O[C@H]1[C@H](O)O[C@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> is A carbohydrate acid derivative that is alpha-L-iduronic acid  in which the hydroxy group at position 2 has been converted into the correspondinghydrogen sullfate derivative. It is also related to or classified as carbohydrate sulfate, carbohydrate acid derivative.
The molecule <smiles>[H][C@@]12C[C@@H](O[C@@H](C)[C@@]3([H])O[C@]3([H])C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)C=C=CBr</smiles> is 12-Epoxyobtusallene IV. It has the role of metabolite.  It is also related to or classified as allenes . It is also related to or classified as oxolanes.
The molecule <smiles>C[C@@]1(C[C@]2([C@H](CC(=O)O2)OO1)C)CCCCCCCC/C=C/C=C/C3=CC=CC=C3</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
The molecule <smiles>CC(C)CCCCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid consisting of tridecanoic acid carrying a 12-methyl group. It is a long-chain fatty acid and a branched-chain saturated fatty acid. It is a conjugate acid of an isomyristate.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy fatty acid that is the conjugate base of 5-hydroxyhexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, a medium-chain fatty acid anion and a hydroxy saturated fatty acid anion. It is a conjugate base of a 5-hydroxyhexanoic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC\C=C/CCCCCCN3CC[C@@]4([H])[C@]([H])(CCCCCCC[C@H](C)CCN(C1)C[C@@]4([H])C2)C3</smiles> is Xestoproxamine C, (rel)-. It has the role of metabolite. It is also related to or classified as piperidines.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC(=O)[C@H](CCO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC(=O)[C@H](CCO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)NC(=O)[C@H](CCO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)C)NC(=O)[C@H](CCO)O)O)OC)O)NC(=O)[C@H](CCO)O</smiles> is an amido pentasaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It derives from an alpha-D-mannose.
The molecule <smiles>CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3</smiles> 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 a role as a sedative, an antispasmodic drug, an anticonvulsant and a GABA modulator. It is a 1,4-benzodiazepinone and a C-nitro compound. It derives from a nitrazepam.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-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>CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C</smiles> is A  withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has the role of antineoplastic agent.  It is also related to or classified as delta-lactone . It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol .   It is also related to or classified as enone . It is also related to or classified as epoxy steroid, 20-hydroxy steroid, ergostanoid, 4-hydroxy steroid, withanolide.
The molecule <smiles>[H][C@@]12CC\C=C/CCCCCCN3CC[C@@]4([H])[C@@]([H])(CCCCCCCCCCN(C1)C[C@@]4([H])C2)C3</smiles> is Xestoproxamine B, (rel)-. It has the role of metabolite. It is also related to or classified as piperidines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is an alpha-D-Manp-(1->6)-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the dimannopyranosyl group is attached to the diacetylchitobiose moiety by beta-(1->4) glycosidic bond. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)[NH3+])O)O)CO)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a beta-L-Ara4N-lipid A(2-) that is obtained from E. coli. It derives from a lipid A(4-) (E. coli). It is a conjugate base of a beta-L-Ara4N-lipid A (E. coli).
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@@H](CO2)C)C)OC)C</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@@]1(O)N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)[C@@]4(O)[C@]5%17O)[C@@]6(O)[C@]7%16O)[C@@]8(O)[C@]9%15O)[C@@]%10(O)[C@]%11%14O)[C@@]%12(O)[C@]%133O</smiles> is perhydroxycucurbit[6]uril. Its functional parent is cucurbit[6]uril. It is also related to or classified as substituted cucurbituril.
The molecule <smiles>CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12</smiles> is an aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis. It has the role of anticoronaviral agent. It has the role of antirheumatic drug. It has the role of antimalarial. It has the role of dermatologic drug. It has the role of autophagy inhibitor. It is also related to or classified as organochlorine compound . It is also related to or classified as aminoquinoline . It is also related to or classified as secondary amino compound, tertiary amino compound.
The molecule <smiles>[H][C@@]12CC\C=C/CCCCCCN3CC[C@@]4([H])[C@@]([H])(CC\C=C/CCCCCCN(C1)C[C@@]4([H])C2)C3</smiles> is Xestoproxamine A, (rel)-. It has the role of metabolite. It is also related to or classified as piperidines.
The molecule <smiles>CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C</smiles> is a member of the class of pyrazolopyrimidines that is the ethyl ester of 2-[(diethoxyphosphorothioyl)oxy]-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid. A profungicide (by hydrolysis of the thionophosphate group to afford the corresponding 2-hydroxypyrazolopyrimidine fungicide), it is used to control Erysiphe, Helminthosporium and Rhynchospium in cereals. It has a role as a phospholipid biosynthesis inhibitor, an insecticide, an antifungal agrochemical and a profungicide. It is a pyrazolopyrimidine, an organic thiophosphate and an ethyl ester. It derives from an ethyl 2-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate.
The molecule <smiles>COC1=C(C=CC(=C1)C(C(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of vanillylmandelic acid. It has a role as a human metabolite. It derives from a mandelate. It is a conjugate base of a vanillylmandelic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)CO</smiles> is A CMP-sugar having 3-deoxy-alpha-D-manno-octulosonic acid as the sugar component. It is a conjugate acid of CMP-3-deoxy-alpha-D-manno-octulosonate(2-). It is also related to or classified as CMP-sugar .
The molecule <smiles>COc1cc(O)c2C(=O)O[C@@](C)(C(C)=O)c2c1C</smiles> is (R)-3-Acetyl-7-hydroxy-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one. It has the role of metabolite. It is also related to or classified as 2-benzofurans.
The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C4(C2(C(O1)OC(=C4C(=O)O3)C(C)C(C)O)O)O)C)Cl</smiles> is an azaphilone found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is an azaphilone, a gamma-lactone, an enone, an organochlorine compound, an organic heterotetracyclic compound and a secondary alcohol.
The molecule <smiles>CC(C[197Hg]Cl)OC</smiles> is chlormerodrin containing the radioactive isotope (197)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has a role as a radioactive imaging agent. It is a chlormerodrin and an isotopically modified compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(O)c2C(=O)OC(=C)[C@](C)(O)c2c1C</smiles> is (R)-3,4-Dihydro-4,8-dihydroxy-6-methoxy-4,5-dimethyl-3-methyleneisochromen-1-one. It has the role of metabolite. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)CO</smiles> is a member of the class of hydroxycyclohexanones that is cyclohexanone substituted by hydroxy groups at positions 2, 3 and 4, and by a hydroxymethyl group at position 5 (the 2R,3S,4R,5R-diastereomer). It has a role as a bacterial metabolite. It is a cyclitol, a hydroxycyclohexanone and a tetrol.
The molecule <smiles>C(CC(=O)N)[C@H](C(=O)O)N</smiles> is the D-enantiomer of glutamine. It has a role as a mouse metabolite. It is a D-alpha-amino acid and a glutamine. It is a conjugate base of a D-glutaminium. It is a conjugate acid of a D-glutaminate. It is an enantiomer of a L-glutamine. It is a tautomer of a D-glutamine zwitterion.
The molecule <smiles>NC(CC(O)C(O)C(=O)COP(O)(O)=O)C(O)=O</smiles> is A heptanoic acid having an amino-substituent at the 2-position, hydroxy-substituents at the 4- and 5-positions, an oxo-substituent at the 6-position and a phosphonooxy-substituent at the 7-position. Its functional parent is heptanoic acid. It is a conjugate acid of 2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate(2-). It is also related to or classified as monoalkyl phosphate, oxo monocarboxylic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (11Z)-octadecenoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a phosphatidic acid 36:2. It derives from a cis-vaccenic acid and an oleic acid. It is a conjugate acid of a 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-11755. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(O)c2C(=O)O[C@@](C)([C@H](C)O)c2c1C</smiles> is (R)-7-Hydroxy-3-((S)-1-hydroxyethyl)-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one. It has the role of metabolite. It is also related to or classified as 2-benzofurans.
The molecule <smiles>C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)C)C)[C@@H](CCC(=C)C(C)C)C(=O)O</smiles> is a steroid saponin that is ergosta-7,24(28)-diene substituted by a hydroxy group at position 2, a methyl group at position 4, a carboxy group at position 21 and a alpha-L-quinovopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a steroid saponin, a deoxyglucose derivative, a monosaccharide derivative and a monocarboxylic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a lysophosphatidylcholine 18:1 in which the acyl group is specified as oleoyl and is located at position 2. It is an oleoyl-sn-glycero-3-phosphocholine and a 2-acyl-sn-glycero-3-phosphocholine. It derives from an oleic acid.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphate in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl respectively. It contains a palmityl group. It derives from an oleic acid. It is a conjugate acid of a 1-palmityl-2-oleoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C</smiles> is A cationic fluorescent dye derived from 9-phenylxanthene. It has the role of fluorochrome. It is also related to or classified as organic cation, xanthene dye.
The molecule <smiles>COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]2N1C(=O)C5CCC5)CO</smiles> is (2S,3S,3aR,9bR)-1-[cyclobutyl(oxo)methyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as tertiary carboxamide . It is also related to or classified as methyl ester . It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>Cc1c(O)cc(O)c2C(=O)OC(=C)[C@](C)(O)c12</smiles> is (R)-3,4-Dihydro-4,6,8-trihydroxy-4,5-dimethyl-3-methyleneisochromen-1-one. It has the role of metabolite. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C</smiles> is a piperidinemonocarboxylic acid that is (R)-nipecotic acid in which the hydrogen attached to the nitrogen has been replaced by a 1,1-bis(3-methyl-2-thienyl)but-1-en-4-yl group. A GABA reuptake inhibitor, it is used (generally as the hydrochloride salt) for the treatment of epilepsy. It has a role as a GABA reuptake inhibitor and an anticonvulsant. It is a piperidinemonocarboxylic acid, a beta-amino acid, a member of thiophenes and a tertiary amino compound. It derives from a (R)-nipecotic acid. It is a conjugate base of a tiagabine(1+).
The molecule <smiles>CC1=C(C(=C(C(=C1O)O)OC)O)C/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</smiles> is a 3-demethylubiquinol in which the polyprenyl chain contains 7 prenyl units. It is a member of hydroquinones and a 3-demethylubiquinol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]([C@H]2[C@@H]3[C@H]([C@@H]([C@@H]([C@]4([C@@H]3[C@H](O2)C[C@]1(C)O)CO4)OC(=O)C)OC(=O)C)C(C)C)(C)OC(=O)C</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle and an oxacycle. It derives from a hexadecanoic acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-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>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)OC5O[C@@H]1[C@@]34[C@H](O)C2=C</smiles> is Phyllostacin I. It has the role of metabolite. It is also related to or classified as dioxanes.
The molecule <smiles>CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a glycoside comprising beta-lactose having a p-(p-dimethylaminophenylazo)phenyl group at the 1-position. It has a role as a dye. It is a glycoside, a monoazo compound and a disaccharide derivative.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CNC(=O)CN</smiles> is a tripeptide composed of glycine, glycine and L-phenylalanine residues joined in sequence. It has a role as a metabolite.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F</smiles> is N-[(5S,6S,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine and a sphingomyelin 39:1. It derives from a 15-methylhexadecasphing-4-enine and a docosanoic acid.
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)CC3=NC=CS3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-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>COc1cc2C[C@H]3COC(C)(C)OC[C@@H]3[C@@H](c3cc(OC)c(O)c(OC)c3)c2c(OC)c1O</smiles> is A  lignan isolated from the stems of Sinocalamus affinis. It has the role of plant metabolite. It is also related to or classified as lignan .  It is also related to or classified as phenols . It is also related to or classified as organic heterotricyclic compound, oxacycle, dimethoxybenzene.
The molecule <smiles>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)OC(=O)C)C</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin C. Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin C.
The molecule <smiles>C1=CC(=C(C=C1C(=O)O)Cl)Cl</smiles> is a chlorobenzoic acid carrying chloro substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dichlorobenzoate.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide derivative that is alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the GlcNAc residue at the reducing end carries an alpha-L-Fuc residue via a (1->3) linkage. It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino pentasaccharide.
The molecule <smiles>CC[N+](=C1C=CC2=C(C=C(OC2=C1)/C=C/C=C/3\\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)C(C)(C)C)CC</smiles> is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.
The molecule <smiles>CC(C)(O)[C@H]1C[C@@]2(O)C[C@H](CC=C)C(=O)C(CC3=C4O[C@H](C[C@@]4(O)C[C@H](CC=C)C3=O)C(C)(C)O)=C2O1</smiles> is Illicidione C. It has the role of metabolite. It is also related to or classified as disaccharide .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OP(=O)(O)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O</smiles> is a member of the class of agrocinopines that consists of two D-glucose units joined via a (2<->2)-phosphodiester linkage. It has a role as a plant metabolite. It is an agrocinopine and a D-glucopyranose.
The molecule <smiles>CC(C)(O)[C@H]1C[C@@]2(O)C=C(CC=C)C(=O)C(CC3=C4O[C@H](C[C@@]4(O)C=C(CC=C)C3=O)C(C)(C)O)=C2O1</smiles> is Illicidione B. It has the role of metabolite. It is also related to or classified as disaccharide .