mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)O)C)C</smiles> is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylenecycloartanol in which the alpha-methyl substituent at position 4 has been substituted by a hydroxy group. It is a pentacyclic triterpenoid, a member of phytosterols, a lanostane sterol and a 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid. It derives from a 24-methylenecycloartanol.
The molecule <smiles>[H][C@]12C[C@@H](C)[C@]3([H])[C@H](C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@]1([H])C(=C)C(=O)O2)OC(=O)C(C)C</smiles> is Athrolide A. It has the role of metabolite. It is also related to or classified as sesquiterpene lactone.
The molecule <smiles>C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I</smiles> is A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position. It has the role of xenobiotic. It has the role of radioopaque medium. It has the role of environmental contaminant. It is also related to or classified as organoiodine compound . It is also related to or classified as pentol . It is also related to or classified as benzenedicarboxamide .
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])[NH3+])O)O)O)O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-amino-2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate acid of a 2-amino-2-deoxy-D-gluconate. It is a tautomer of a 2-amino-2-deoxy-D-gluconic acid.
The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)NC(C)C)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. Unlike several other synthesised abacavir analogues, it is completely deficient in T-cell reactivity with abacavir-responsive clones. Its functional parent is abacavir. It is also related to or classified as 2,6-diaminopurines.
The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N[C@@H](C)CC)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an (S)-sec-butylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has the role of antiviral agent. Its functional parent is abacavir. It is also related to or classified as 2,6-diaminopurines.
The molecule <smiles>C/C(=C\\C(=O)OC)/OP(=O)(OC)OC</smiles> is a dialkyl phosphate and an organophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and an avicide. It derives from a methyl 3-hydroxybut-2-enoate.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A kaempferol O-glucoside that is  kaempferol attached to a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue at position 3 via a glycosidic linkage. It has been isolated from the leaves of Solanum campaniforme. It has the role of metabolite. It has the role of radical scavenger. It has the role of plant metabolite. It is also related to or classified as rutinoside . It is also related to or classified as trihydroxyflavone, disaccharide derivative, kaempferol O-glucoside.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O</smiles> is a D-galactopyranose having beta-configuration at the anomeric centre. It has a role as an epitope and a mouse metabolite. It is an enantiomer of a beta-L-galactose.
The molecule <smiles>O=C1OC(C(NC(=O)C(O)C(O)C(N)CCCN=C(N)N)CC(C)C)CC=2C1=C(O)C=CC2</smiles> is Xenocoumacin 1. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5CO)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence AATTTAA.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O</smiles> is A steroid ester that is the 3,12-diacetyl derivative of digoxigenin. Its functional parent is digoxigenin. It is also related to or classified as 14beta-hydroxy steroid, steroid ester.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
The molecule <smiles>CCOC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is Caffeic acid ethyl ester. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C(=C/CC3=C(C=CC(=C3)C(=O)O)O)/C</smiles> is a meroterpenoid that is 4,4,7,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by a (3E)-5-(5-carboxy-2-hydroxyphenyl)-3-methylpent-3-en-1-yl moiety at position 8. It is isolated from the marine sponge Acanthodendrilla and exhibits inhibitory activity against the enzyme mitogen-activated protein kinase-activated protein kinase 2 (EC 2.7.11.1). It has a role as a metabolite, a protein kinase inhibitor and an anti-inflammatory agent. It is a meroterpenoid, a carbobicyclic compound, a monohydroxybenzoic acid and a member of octahydronaphthalenes.
The molecule <smiles>[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO</smiles> is the L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants. It has the role of cofactor. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is also related to or classified as vitamin C, ascorbate.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](O)C2</smiles> is A hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3alpha,- 12beta- and 14beta-positions. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 12beta-hydroxy steroid, 14beta-hydroxy steroid.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> is 1-[(5S,6S,9S)-8-acetyl-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>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])[O-]</smiles> is a 2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It has a role as a mammalian metabolite. It derives from an arachidonate. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phosphate.
The molecule <smiles>[H][C@@]12C[C@H](C)CN3[C@@]4([H])C[C@@]5([H])[C@H](CCc6cc(O)ccc6C)[C@@H](O)CC[C@]5(C)[C@@]4([H])[C@H](C)[C@@]13O2</smiles> is 3,9beta-hydroxy-22alpha,23alpha-epoxy-9(10)-seco-solanida-1,3,5(10)-triene, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C1=CC(=CC=C1CCCCCCCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 19-(4-hydroxyphenyl)nonadecanoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 19-(4-hydroxyphenyl)nonadecanoyl-AMP.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@]5(O[C@@H]([C@H]([C@@H]4[C@H]1O)O)CC5)C)C)CC(C)C</smiles> is Flavichalasine C. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1</smiles> is A steroid saponin that consists of digoxigenin having a digitoxosyl residue attached at position 3. It has the role of metabolite. Its functional parent is digoxigenin. It is also related to or classified as digitoxoside, cardenolide glycoside, steroid saponin, monosaccharide derivative.
The molecule <smiles>CC1CCC(OC(=O)C1)C(C)C</smiles> is an epsilon-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively.
The molecule <smiles>[H][C@@]12C[C@H](C)CN3[C@@]4([H])C[C@@]5([H])[C@]6([H])CCC7=CC(=O)C=C[C@]7(C)[C@@]6([H])CC[C@]5(C)[C@@]4([H])[C@H](C)[C@@]13O2</smiles> is 22alpha,23alpha-epoxy-solanida-1,4-dien-3-one, (rel)-. It has the role of metabolite. It is also related to or classified as oxo steroid.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by two (1->4) glycosidic linkages. Its functional parent is maltose. Its functional parent is alpha-cellobiose. It is also related to or classified as glucotriose.
The molecule <smiles>C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a beta-D-glucoside consisting of (S)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a beta-D-glucoside, a nitrile, a cyanogenic glycoside and a monosaccharide derivative. It derives from a (S)-prunasin.
The molecule <smiles>C1=CC(=C(C=C1O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of 2-(glutathion-S-yl)hydroquinone; major species at pH 7.3. It is a conjugate base of a 2-(glutathion-S-yl)-1,4-hydroquinone.
The molecule <smiles>COC1=NN(C(=O)S1)CSP(=S)(OC)OC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 5-methoxy-1,3,4-thiadiazol-2(3H)-one.
The molecule <smiles>[H][C@@]12C[C@H](C)CN3[C@@]4([H])C[C@@]5([H])[C@]6([H])CCC7=CC(=O)C=C[C@]7(C)C6=CC[C@]5(C)[C@@]4([H])[C@H](C)[C@@]13O2</smiles> is 22alpha,23alpha-epoxy-solanida-1,4,9-trien-3-one. It has the role of metabolite. It is also related to or classified as oxo steroid.
The molecule <smiles>[O-]C(=O)c1ccccc1</smiles> is the simplest member of the class of  benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as benzoates.
The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)/CO</smiles> is a organophosphate oxoanion that is that is ATP(4-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major species at pH 7.3. It derives from an ATP(4-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-triphosphate.
The molecule <smiles>OC(=O)C(Cl)(Cl)Cl</smiles> is A monocarboxylic acid that is acetic acid in which all three methyl hydrogens are substituted by chlorine. It has the role of metabolite. It has the role of carcinogenic agent. It has the role of mouse metabolite. Its functional parent is acetic acid. It is a conjugate acid of trichloroacetate.  It is also related to or classified as organochlorine compound . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(4S,7S,8S)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is dotriacontane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It derives from a hydride of a dotriacontane.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCCC([O-])=O)c2)[C@H]1C=C)C(=O)OC</smiles> is Lonijaposide N. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O</smiles> is n-Acetylneuraminic acid with alpha configuration at the anomeric centre. It has a role as an epitope. It derives from an alpha-neuraminic acid. It is a conjugate acid of a N-acetyl-alpha-neuraminate.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-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>NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O</smiles> is 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol. Its functional parent is scyllo-inositol. It is also related to or classified as guanidines.
The molecule <smiles>CSCCC(=O)C(\O)=C\O</smiles> is 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one. It is a conjugate acid of 1-hydroxy-5-(methylthio)-3-oxopent-1-en-2-olate.  It is also related to or classified as enone . It is also related to or classified as methyl sulfide . It is also related to or classified as aliphatic sulfide.
The molecule <smiles>S1SC(C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3)C[C@]56O[C@H]5C=C[C@H]([C@@H]6O4)O)=O</smiles> is Gliovirin. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O=S1(=O)N2CN3CCN(C2)CN1C3</smiles> is A polycyclic cage that is the S,S-dioxide of 9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane. It is also related to or classified as polycyclic cage, sulfamides.
The molecule <smiles>C(CCNC(=O)O)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative consisting of L-lysine carrying a carboxy substituent at the N(6)-position. It is a non-proteinogenic L-alpha-amino acid and a L-lysine derivative.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCCC(O)=O)c2)[C@H]1C=C)C([O-])=O</smiles> is Lonijaposide M. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C(=O)O)O</smiles> is a phytocannabinoid that is Delta(9)-tetrahydrocannabinol in which the C-11 methyl has been fully oxidised to a carboxy group. Further enzymatic oxidation product of 11-hydroxy-Delta(9)-tetrahydrocannabinol. It has a role as a human xenobiotic metabolite. It derives from a Delta(9)-tetrahydrocannabinol.
The molecule <smiles>CC(=C)C1CCC2(C)CCCC(=C)C2C1</smiles> is A selinene that is decahydronaphthalene substituted by a isopropenyl group at position 7, a methyl group at position 4a and a methylidene group at position 1. It has the role of plant metabolite. It is also related to or classified as selinene.
The molecule <smiles>C[S+](C)C</smiles> is a sulfonium compound in which the substituents on sulfur are three methyl groups. It is found in the midgut gland of the sea hare, Aplysia brasiliana, and exhibits probable ability to inhibit cholinergic responses. It has a role as an animal metabolite.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCC(O)=O)c2)[C@H]1C=C)C([O-])=O</smiles> is Lonijaposide L. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a dipeptide composed of L-methionine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-methionine and a L-serine.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-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>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(4S,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)[O-])OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid.
The molecule <smiles>NC1(N)Sc2nc3ccccc3nc2S1</smiles> is A dithioloquinoxaline that is [1,3]dithiolo[4,5-b]quinoxaline in which both the hydrogens at position 2 are substituted by amino groups. It is also related to or classified as dithioloquinoxaline.
The molecule <smiles>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)CC(=O)/C=C/C4=CC=C(C=C4)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4-coumaroyl)acetic acid. It is a conjugate acid of a (4-coumaroyl)acetyl-CoA(4-).
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CC(O)=O)c2)[C@H]1C=C)C([O-])=O</smiles> is Lonijaposide K. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>CC1=C(C=C(C=C1)C(=O)O)C</smiles> is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. It derives from a benzoic acid. It is a conjugate acid of a 3,4-dimethylbenzoate.
The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CC(C4)(C5CC5)F)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-cyclopropyl-3-fluoroazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has the role of antiviral agent. It is also related to or classified as abacavir . It is also related to or classified as 2,6-diaminopurines.
The molecule <smiles>CC(O)c1ccc(O)cc1</smiles> is A member of the class of phenols that is phenol substituted by a 1-hydroxyethyl group at position 4. It has the role of mouse metabolite.  It is also related to or classified as phenols . It is also related to or classified as benzyl alcohols.
The molecule <smiles>C1CN2CN1CN1CCN(C2)C1</smiles> is an azatricycloalkane that is tricyclo[6.2.1.1(3,6)]dodecane in which the four bridgehead CH groups are replaced by nitrogen atoms. It is a small-molecule BAX agonist. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as bridged compound, tetramine, azatricycloalkane.
The molecule <smiles>CCOCCC1(C(=O)NC(=O)NC1=O)OC2=CC=C(C=C2)OC3=CC=C(C=C3)F</smiles> is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are replaced by 2-ethoxyethyl and 4-(4-fluorophenoxy)phenoxy groups. It is a potent and selective inhibitor of matrix MMP-13 (metalloproteinase-13, collagenase 3). It has a role as a matrix metalloproteinase inhibitor.
The molecule <smiles>[Cl-].[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCO)c2)[C@H]1C=C)C(=O)OC</smiles> is Lonijaposide J. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)c3cccc(c3)S([O-])(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is dexamethasone sodium m-sulfobenzoate. Its functional parent is dexamethasone. It is also related to or classified as sulfonatobenzoate.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N</smiles> is a purine ribonucleoside 5'-diphosphate resulting from the formal condensation of the hydroxy group at the 5' position of guanosine with pyrophosphoric acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and an uncoupling protein inhibitor. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of a GDP(2-).
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. Its functional parent is alpha-D-Manp-(1->6)-D-Manp. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>OC(=O)CN(CC(O)=O)CP(O)(O)=O</smiles> is A tertiary amino compound that consists of iminodiacetic acid bearing an N-phosphonomethyl substituent. It is also related to or classified as glycine derivative, phosphonic acids, amino dicarboxylic acid, tertiary amino compound.
The molecule <smiles>CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C)O)O)C=CC(O2)(C)C</smiles> is a chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, a histamine antagonist and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a chromenol, a methyl ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
The molecule <smiles>C1CN[C@H](CN1)C(=O)[O-]</smiles> is conjugate base of (R)-piperazine-2-carboxylic acid. It is a conjugate base of a (R)-piperazine-2-carboxylic acid and a (R)-piperazine-2-carboxylic acid zwitterion. It is an enantiomer of a (S)-piperazine-2-carboxylate.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2ccc[n+](CCO)c2)[C@H]1C=C)C([O-])=O</smiles> is Lonijaposide I. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>CCCCCC1C(O1)C/C=C\\CCCCCCCC(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of vernolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and an epoxyoctadecenoate. It is a conjugate base of a vernolic acid.