mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(CCCCCCCCCCCCCCCC(O)=O)C</smiles> is 17-hydroxy stearic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyhexanoyl-CoA; major species at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>NC1=NC2=C(NC(=O)C(=O)N2)C(=O)N1</smiles> is A member of the class of pterins that is 3,4,5,6,7,8-hexahydropteridine substituted by an amino group at position 2 and oxo groups at positions 4, 6 and 7. It is a pigment found in the wings of butterflies. It has the role of biological pigment. It has the role of animal metabolite. It is also related to or classified as pterins.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion that is the dianion of D-ribofuranosyl-ADP arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybutanoyl-CoA; major species at pH 7.3. It is also related to or classified as short chain fatty acyl-CoA(4-) .
The molecule <smiles>Oc1ccc(\C=C\C(=O)Cc2cc(O)cc(=O)o2)cc1</smiles> is A polyketide that is 4-hydroxypyran-2-one carrying an additional 4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl group at position 6; produced due to derailment from the canonical 2',4,4',6'-tetrahydroxychalcone-producing reaction pathway. It has the role of plant metabolite. It is also related to or classified as polyketide . It is also related to or classified as phenols . It is also related to or classified as enone . It is also related to or classified as 2-pyranones.
The molecule <smiles>C(=O)([O-])C[C@H]1[C@@H](C(CC1)=O)C/C=C\CC</smiles> is A jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-jasmonic acid; major species at pH 7.3. It is also related to or classified as jasmonic acid anion .
The molecule <smiles>OC(=O)\C=C\c1cccc(O)c1O</smiles> is 2,3-dihydroxy-trans-cinnamic acid. It has the role of Escherichia coli metabolite. Its functional parent is trans-cinnamic acid. It is a conjugate acid of 2,3-dihydroxy-trans-cinnamate. It is also related to or classified as 2,3-dihydroxycinnamic acid .
The molecule <smiles>C1(=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)SC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O)C</smiles> is 2-glutathionyl-4,6-dinitrotoluene(1-). It is also related to or classified as S-substituted glutathione . It is also related to or classified as C-nitro compound.
The molecule <smiles>[Pt++]</smiles> is platinum(2+). It is also related to or classified as monoatomic dication . It is also related to or classified as divalent metal cation, platinum cation.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C3O[C@@H]([C@@H](O)[C@@H](OC)C3=C(OC)C2)C4=CC=C(O)C=C4)CC=C(C)C)CO</smiles> is 3,7-Dihydroxy-4,5-dimethoxy-8-prenylflavan 7-O-beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3(C(=CC2)[C@@]4([C@@](CC3)([C@@](CC4)([C@@H](C)C[C@H]([C@H]5C(C)(C)O5)O)[H])C)C)[H])C)[H])(C)C)O</smiles> is dihydroniloticin.  It is also related to or classified as epoxide . It is also related to or classified as tetracyclic triterpenoid, organic heterohexacyclic compound.
The molecule <smiles>O=C1NN=C([C@@H](C1)C)C2=CC=C(NC(=O)C)C=C2</smiles> is OR-1896. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>[H][C@]1([C@H](C)CCCC(O)=O)[C@H](O)C[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A 3alpha-hydroxy steroid that is avicholic acid that contains an extra methylene (CH2) group at position 24. It is also related to or classified as 16alpha-hydroxy steroid . It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid .
The molecule <smiles>C=1C=C(OP(OCC)(CC)=O)C=CC1[N+]([O-])=O</smiles> is ethyl 4-nitrophenyl ethylphosphonate. It is also related to or classified as organic phosphonate, phosphonic ester.
The molecule <smiles>[O-]C(=O)C1CSSC1</smiles> is asparagusate. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as dithiolanes.
The molecule <smiles>N1(C=2C(=C(N=CN2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@@H](C)[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> is A zwitterion resulting from the transfer of a proton from the phosphate to the amino group of D-alanyl-AMP; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>[H][As](O)([O-])=O</smiles> is the arsenic oxoanion formed by loss os a single proton from arsonic acid. It is a conjugate acid of arsonate(2-). It is also related to or classified as arsenic oxoanion.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO</smiles> is Isosakuranin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(C(O)=O)C[C@@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)O</smiles> is A member of the class of resolvins that is (5E,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 4 and 17 (the 4S,17R-stereoisomer). It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite.  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as diol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid.
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC=2C=CC=CC2</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(C(O)=O)CC/C=C\[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)O</smiles> is A member of the class of resolvins that is (5Z,8E,10Z,13Z,15Z,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 7 and 17 (the 7S,17R-stereoisomer). It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite.  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as diol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCC([2H])([2H])[2H]</smiles> is Palmitic acid(d3). It is also related to or classified as long-chain fatty acid . It is also related to or classified as deuterated fatty acid.
The molecule <smiles>C(C(O)=O)C[C@@H]([C@@H](/C=C/C=C/C=C\C\C=C/C=C/[C@@H](C/C=C\CC)O)O)O</smiles> is A member of the class of resolvins that is (6E,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 5 and 17 (the 4S,5R,17R-stereoisomer). It has the role of anti-inflammatory agent. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite.  It is also related to or classified as secondary allylic alcohol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid, triol.
The molecule <smiles>CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</smiles> is A member of the class of morpholines that is cis-2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a racemic 2-methyl-3-[p-(2-methylbutan-2-yl)phenyl]propyl group. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used (generally as its hydrochloride salt) for the topical treatment of fungal nail and skin infections. It has the role of EC 1.14.13.132 (squalene monooxygenase) inhibitor. It has the role of EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It has the role of EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is also related to or classified as tertiary amino compound, morpholine antifungal drug.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)COC(=O)C)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Haploside C. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(=C\[C@@H](C/C=C\C=C\[C@@H](C/C=C\CC)O)O)/C=C/C=C\[C@H](CCC(O)=O)O</smiles> is A member of the class of resolvins that is (5Z,7E,9E,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 11 and 17 (the 4S,11R,17R-stereoisomer). It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite.  It is also related to or classified as secondary allylic alcohol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid, triol.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C\C3=CC=C(OC4OC(C(O)C(O)C4O)CO)C=C3)CO</smiles> is (Z)-Resveratrol 3,4'-diglucoside. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C(C(O)=O)C/C=C\C[C@H](\C=C\C=C/C=C/C=C/[C@H]([C@@H](C/C=C\CC)O)O)O</smiles> is A member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17R-stereoisomer). It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite.  It is also related to or classified as secondary allylic alcohol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid, triol.
The molecule <smiles>O1C([C@@H](O)C(O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H]1OC=3C(=O)C=4C(OC3C5=CC=C(O)C=C5)=CC(O[C@@H]6OC([C@H](O)[C@H](O)C6O)C)=CC4O)CO</smiles> is Kaempferol 3-(2''-caffeylglucoside)-7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)C)[C@]21[H]</smiles> is lupane. It is also related to or classified as triterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>C(O)(=O)CC/C=C\C[C@H]1[C@H](/C=C/C=C/C=C\C=C\[C@@H](C/C=C\CC)O)O1</smiles> is A hydroxydocosahexaenoic acid that is (4Z,9E,11E,13Z,15E,19Z)-docosa-4,9,11,13,15,19-hexaenoic acid carrying an epoxy group at position 7S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid, and serves as a precursor to D-resolvins. It has the role of metabolite. It is also related to or classified as epoxy fatty acid, hydroxydocosahexaenoic acid.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34</smiles> is lisuride. It has the role of serotonergic agonist. It has the role of antiparkinson drug. It has the role of dopamine agonist. It has the role of antidyskinesia agent. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>[H]OS[O-]</smiles> is hydroxidooxidosulfate(1-). It is a conjugate acid of dioxidosulfate(2-). It is also related to or classified as sulfur oxoanion.
The molecule <smiles>C(\C/C=C\C=C\C=C\C1O[C@H]1CCC(=O)O)=C\C=C\[C@H](O)C/C=C\CC</smiles> is an epoxy fatty acid that is (6E,8E,10Z,13Z,15E,19Z)-docosa-6,8,10,13,15,19-hexaenoic acid which is carrying an epoxy group at position 4S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid that can be converted to a D-resolvin. It has the role of metabolite. It is also related to or classified as epoxy fatty acid, hydroxydocosahexaenoic acid.
The molecule <smiles>NCCCCC(N)C(O)=O</smiles> is A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6. It has the role of Daphnia magna metabolite. Its functional parent is hexanoic acid. It is a conjugate acid of lysinate. It is also related to or classified as polar amino acid . It is also related to or classified as alpha-amino acid . It is also related to or classified as diamino acid.
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)CC=2C=CC(=CC2)O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)Oc1ccc(O)cc1</smiles> is A beta-D-glucoside compound having a phosphate group at the 6-position and a 4-hydroxyphenyl substituent at the 1-position. It has the role of Escherichia coli metabolite. Its functional parent is D-glucose 6-phosphate. Its functional parent is hydroquinone O-beta-D-glucopyranoside. Its functional parent is D-glucopyranose 6-phosphate. It is a conjugate acid of arbutin 6-phosphate(2-). It is also related to or classified as beta-D-glucoside .
The molecule <smiles>NCCCC[C@@H](N)C([O-])=O</smiles> is an optically active form of lysinate having D-configuration. It has the role of fungal metabolite. It has the role of bacterial metabolite. It is also related to or classified as lysinate .
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)C</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>[O-]C(C[C@H](CC)O)=O</smiles> is A 3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (S)-3-hydroxypentanoic acid. The major species at pH 7.3. It is also related to or classified as short-chain fatty acid anion . It is also related to or classified as 3-hydroxy fatty acid anion .
The molecule <smiles>[NH3+]CCCC[C@@H]([NH3+])C([O-])=O</smiles> is an optically active form of lysinium having D-configuration. It has the role of fungal metabolite. It has the role of bacterial metabolite. It is a conjugate acid of D-lysine. It is also related to or classified as lysinium(1+) .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A short-chain (3S)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypentanoyl-CoA; major species at pH 7.3. It is also related to or classified as short-chain (3S)-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>O([C@@H]1OC([C@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4</smiles> is Catechin-4-ol 3-O-beta-D-galactopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@]1([C@@](C(OC1)=O)(C(CCCCC(C)C)=O)[H])(COP([O-])(=O)[O-])[H]</smiles> is A [(3S,4R)-4-alkanoyl-5-oxooxolan-3-yl]methyl phosphate(2-) obtained by deprotonation of the phosphate OH groups of [(3S,4R)-4-(6-methylheptanoyl)-5-oxooxolan-3-yl]methyl dihydrogen phosphate; major species at pH 7.3. It is also related to or classified as [(3S,4R)-4-alkanoyl-5-oxooxolan-3-yl]methyl phosphate(2-) .
The molecule <smiles>OS(=O)(=O)SSS(O)(=O)=O</smiles> is tetrathionic acid. It is a conjugate acid of tetrathionate(1-). It is also related to or classified as sulfur oxoacid.
The molecule <smiles>C1(=C(C(OC1)=O)C(CCCCC(C)C)=O)COP([O-])(=O)[O-]</smiles> is A (4-alkanoyl-5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate(2-) obtained by deprotonation of the phosphate OH groups of [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate; major species at pH 7.3. It is also related to or classified as (4-alkanoyl-5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate(2-) .
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)/C=N/[C@H](C([O-])=O)C(C)C</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(=CC3=O)C4=C(OC)C(OC)=C(O)C=C4)C(OC)=C(OC)C2)CO</smiles> is 5,4'-Dihidroxy-7,8,2',3'-tetramethoxy flavone 5-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC=2C=CC=CC2</smiles> is major species at pH 7.3. It is also related to or classified as amino-acid betaine.
The molecule <smiles>[H]SSS[H]</smiles> is trisulfane. It is a conjugate acid of trisulfanide. It is also related to or classified as sulfur hydride.
The molecule <smiles>C(\C/C=C\C=C\[C@H](C/C=C\CCC(=O)O)OO)=C\C=C\[C@H](O)C/C=C\CC</smiles> is A hydroperoxy fatty acid that is (4Z,8E,10Z,13Z,15E,19Z)-docosa-4,8,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 7S-position and a hydroxy group at the 17R-position. It is an intermediate involved in the resolvin D1 biosynthesis pathway. It has the role of metabolite. It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as hydroxydocosahexaenoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O</smiles> is azinphos-ethyl. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>OC(=O)C(\Cl)=C/C=C(/Cl)C(O)=O</smiles> is 2,5-dichloro-cis,cis-muconic acid. Its functional parent is cis,cis-muconic acid. It is also related to or classified as 2,5-dichloromuconic acid .
The molecule <smiles>N\C=C/S[O-]</smiles> is A sulfur oxoanion that is the conjugate base of (Z)-2-aminoethene-1-SO-thioperoxol resulting from the depronation of thioperoxol group. It is also related to or classified as sulfur oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is an N-acetylneuraminate that is the conjugate base of aceneuramic acid arising from the deprotonation of the carboxy group. Major microspecies at pH 7.3.  It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as N-acetylneuraminates.
The molecule <smiles>C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O</smiles> is A member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has the role of antiviral drug. It has the role of drug metabolite. It has the role of HIV-1 reverse transcriptase inhibitor. It is a conjugate acid of tenofovir(1-). It is also related to or classified as phosphonic acids, nucleoside analogue.
The molecule <smiles>CCN(CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F)CCO</smiles> is a 1,4-benzodiazepinone, a member of monofluorobenzenes, an organochlorine compound and a tertiary amino compound. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a sedative. It derives from a flurazepam.
The molecule <smiles>N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O</smiles> is the D-enantiomer of thyroxine. It is also related to or classified as thyroxine . It is also related to or classified as D-tyrosine derivative.
The molecule <smiles>[Cd++]</smiles> is cadmium(2+). It has the role of cofactor. It is also related to or classified as monoatomic dication . It is also related to or classified as divalent metal cation, cadmium cation.
The molecule <smiles>CC(C1=CC=C(CCC=C(CCC=C(CC1)C)C)C)C</smiles> is A diterpene produce by a diterpene synthase from Micromonospora sp. It has the role of bacterial metabolite. It is also related to or classified as diterpene .
The molecule <smiles>N1(C=2C(=C(N)N=CN2)N=C1)C[C@H](OCP(O)(=O)[O-])C</smiles> is A phosphorus oxoanion resulting from the removal of one proton from the phosphonic acid group of tenofovir. The major microspecies at pH 7.3. It has the role of antiviral drug. It has the role of HIV-1 reverse transcriptase inhibitor. It is also related to or classified as phosphorus oxoanion.
The molecule <smiles>COc1cc(ccc1O)C(O)C(CO)Oc1ccccc1OC</smiles> is A glycerol ether in which guaiacyl and guaiacylglycerol subunits are joined by an arylglycerol-beta-aryl (beta-O-4) linkage. Its functional parent is guaiacol. It is also related to or classified as glycerol ether.
The molecule <smiles>COC1=C(C=C(C=C1)C/C(=N\\O)/C(=O)NCCC2=CN=CN2)Br</smiles> is a monocarboxylic acid amide that is N-[2-(1H-imidazol-4-yl)ethyl]propanamide substituted by a hydroxyimino group at position 2 and a 3-bromo-4-methoxyphenyl group at position 3. A bromotyrosine derivative isolated from the marine sponge Verongula gigantea, it exhibits histamine-H3 antagonist activity. It has a role as an animal metabolite, a marine metabolite and a H3-receptor antagonist. It is a ketoxime, a monomethoxybenzene, a member of bromobenzenes, a member of imidazoles and a monocarboxylic acid amide.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]O[Se](=O)(=O)O[H]</smiles> is selenic acid. It is a conjugate acid of hydrogenselenate. It is also related to or classified as selenium oxoacid.
The molecule <smiles>C=1(C=CC=CC1NC(=O)/C=C/C=2C=CC=CC2)SCCCN(C)C</smiles> is an aryl sulfide that is (2E)-3-phenyl-N-(2-sulfanylphenyl)prop-2-enamide in which the hydrogen of the thiol group is substituted by a 3-(dimethylamino)propyl group. It is a 5-hydroxytryptamine receptor antagonist and an inhibitor of SARS-CoV replication. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It has the role of antiviral agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides, aryl sulfide, tertiary amino compound.
The molecule <smiles>O1N=C(C2=C1NC=C(C2=O)C(OCC)=O)C</smiles> is ethyl 4-hydroxy-3-methylisoxazolo[5,4-b]pyridine-5-carboxylate. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O</smiles> is an anthocyanidin cation that is flavylium bearing five hydroxy substituents at positions 3, 3', 4', 5 and 7 as well as a methoxy substituent at position 5'. It has a role as a plant metabolite.
The molecule <smiles>NCCCCC(CN)CCCN</smiles> is A primary amine comprising an octane skeleton with amino substituents at carbon positions 1 and 8; and an aminomethyl substituent at position 5. It is also related to or classified as primary amine .