mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a 1-alkyl-3-acylglycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl. It derives from an oleic acid and a 1-O-palmitylglycerol.
The molecule <smiles>C[C@@H]1CC([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1)OC(=O)C</smiles> is an organic heterohexacyclic compound that is soladulcidine carrying an acetoxy substituent at position 23 It has a role as a mouse metabolite and a rat metabolite. It is an azaspiro compound, an oxaspiro compound, a 3beta-hydroxy steroid, an acetate ester and an organic heterohexacyclic compound.
The molecule <smiles>C=12C(=NC(=NC1O)N)N=CN2C</smiles> is A 7-methylguanine that is 7H-purine substituted by an amino group at position 2, a methyl group at position 7 and a hydroxy group at position 6. It is also related to or classified as 7-methylguanine .
The molecule <smiles>COc1ccc(\C=C\C(O)=O)cc1OC</smiles> is A methoxycinnamic acid that is trans-cinnamic acid substituted by methoxy groups at positions 3' and 4' respectively. Its functional parent is trans-cinnamic acid. It is a conjugate acid of 3,4-dimethoxy-(E)-cinnamate. It is also related to or classified as methoxycinnamic acid.
The molecule <smiles>Cc1cnc2c(CCc3cc(Cl)ccc3C2=C2CCN(CC2)C(=O)Cc2ccncc2)c1</smiles> is A benzocycloheptapyridine that consists of 8-chloro-3-methyl-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine bearing a 1-(pyridin-4-ylacetyl)piperidin-4-ylidene group at position 11.  It is also related to or classified as organochlorine compound . It is also related to or classified as pyridines, N-acylpiperidine, benzocycloheptapyridine.
The molecule <smiles>C=1(C=C(C(=C(C1C)O)C=O)CC(C)=O)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxopropyl groups, respectively. It has the role of antibacterial agent. It has the role of Aspergillus metabolite. It is also related to or classified as polyketide . It is also related to or classified as dihydroxybenzaldehyde . It is also related to or classified as methyl ketone.
The molecule <smiles>CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C</smiles> is an amino acid amide in which 2-[ethyl(propyl)amino]butanoic acid and 2,6-dimethylaniline have combined to form the amide bond. Used as a local anaesthetic (amide caine), it has rapid onset and long action properties, similar to bupivacaine, and is given by injection during surgical procedures and during labour and delivery. It has a role as a local anaesthetic.
The molecule <smiles>C1=CC(=C(C=C1[C@H]2OC3=C4[C@@H]2C5=CC(=C(C6=CC(=C(C=C6/C=C/C7=CC8=C([C@H](C9=CC(=C(C1=CC(=C(C=C1/C=C/C(=C3)OC4=O)O)O)C(=O)O9)O)[C@H](O8)C1=CC(=C(C=C1)O)O)C(=O)O7)O)O)C(=O)O5)O)O)O</smiles> is a macrocycle isolated from the fungus Phellinus igniarius and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a fungal metabolite. It is a polyphenol, a furopyran, a delta-lactone and a macrocycle.
The molecule <smiles>[C@@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol pentakisphosphate comprising 1D-myo-inositol having the five phosphate groups placed in the 1-' 2-' 4-, 5- and 6-positions. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-).
The molecule <smiles>[C@H](OC(CCCCCCCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O)([O-])=O)O)([O-])=O)COC(CCCCCCCCCCCCC)=O</smiles> is A cardiolipin(2-) that is the conjugate base of tetramyristoyl cardiolipin obtained by deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as cardiolipin(2-) .
The molecule <smiles>C(C1=CC=2C(C(O1)=O)=C(C=C(C2)O)O)C(C)=O</smiles> is A member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2-oxopropyl group at position 3 and by hydroxy groups at positions 6 and 8. It has the role of Aspergillus metabolite. It is also related to or classified as phenols . It is also related to or classified as isocoumarins, methyl ketone, hexaketide.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> is 1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-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>O1[C@@H](OC2=C3[C@@H](OC)C[C@@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2C)C)C5=CC=C(OC)C=C5)C(O)[C@@H](O)[C@H](O)C1CO</smiles> is Eruberin C. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is N-[(3R,9S,10R)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(S)C(N)C(O)=O</smiles> is an alpha-amino acid having the structure of valine substituted at the beta position with a sulfanyl group. It is also related to or classified as thiol . It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>C1=CC2=C(C(=C1)OP(=O)(O)O)C(=CN2)CCN</smiles> is a tryptamine alkaloid that is tryptamine carrying an additional phosphoryloxy substituent at position 4. It has a role as a fungal metabolite and a hallucinogen. It is an organic phosphate, a tryptamine alkaloid and a primary amino compound. It derives from a tryptamine. It is a conjugate acid of a norbaeocystin(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of icosanoic acid (arachidic acid). It has a role as a human metabolite. It is a long-chain fatty acid anion, a fatty acid anion 20:0 and a 2-saturated fatty acid anion. It is a conjugate base of an icosanoic acid.
The molecule <smiles>CC(=O)C1=C(C=C(C=C1O)O)O</smiles> is a benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acidic glycans and glycopeptides. It has a role as a MALDI matrix material and a plant metabolite. It is a methyl ketone, a benzenetriol and an aromatic ketone.
The molecule <smiles>[23Na]</smiles> is the stable isotope of sodium with relative atomic mass 22.989770, 100 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as sodium atom .
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C</smiles> is A prednisolone compound having an alpha-chloro substituent at the 7-position, an alpha-methyl substituent at the 16-position and O-propanoyl groups at the 17- and 21-positions. It has the role of anti-inflammatory drug. Its functional parent is prednisolone.  It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as propanoate ester .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 20-oxo steroid, steroid ester, chlorinated steroid.
The molecule <smiles>FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl</smiles> is A benzamide obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid with the amino group of 3,5-dichloropyridin-4-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has the role of anti-asthmatic drug. It has the role of phosphodiesterase IV inhibitor.   It is also related to or classified as organofluorine compound . It is also related to or classified as benzamides, aromatic ether, chloropyridine, cyclopropanes.
The molecule <smiles>CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C4CC4</smiles> is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyclopropyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>OC[C@H](COP(O)(=O)OC[C@@H](CO)O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (R,R)-glycero-1-phospho-1'-glycerol. Its functional parent is oleic acid. It is a conjugate acid of (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is also related to or classified as glycerophosphoglycerols.
The molecule <smiles>CC1(CCC=C(C1)[C@H]2CCC(=CC2)C=O)C</smiles> is a sesquiterpenoid that is (S)-beta-macrocarpen-15-ol in which the hydroxy group has been oxidised to an aldehyde group. The second step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a sesquiterpenoid and an aldehyde. It derives from a (S)-beta-macrocarpen-15-ol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)OP(=O)(O)O)O)C(=O)O)O)O</smiles> is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H]C(C)=C(N)C([O-])=O</smiles> is conjugate base of 2-aminobut-2-enoic acid. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>[O-]C(=O)CC1=C2C=CC=CC2=CC=C1</smiles> is A monocarboxylic acid anion that is the conjugate base of 1-naphthaleneacetic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC(=CC(=C1C(=O)O)C=2OC(=CC2)/C=C/3\C(N(N=C3C4=CC=CC=C4)C5=CC=C(C=C5)C(C)C)=O)Cl</smiles> is 4-Chloro-2-[5-[(Z)-[5-oxo-3-phenyl-1-(4-propan-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid. It has the role of anticoronaviral agent. It is also related to or classified as diarylheptanoid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino decasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by an alpha-L-Fuc-(1->3)-[beta-D-GalNAc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by a beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NC(CCCN=C(N)N)C(O)=O)C)[H])[H])C</smiles> is Arginine conjugated cholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>O1[C@@]23[C@]([C@]4([C@]([C@]5([C@@]([C@](CC5)([C@@H](C/C=C/C(O)(C)C)C)[H])(CC4)C)C)(C=C2)[H])C1)(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C3(C)C)[H]</smiles> is Momordicoside I.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>OCC(=O)[C@@H](O)CC(=O)C(O)=O</smiles> is 3-deoxy-D-glycero-hexo-2,5-diulosonic acid. Its functional parent is hexanoic acid. It is a conjugate acid of 3-deoxy-D-glycero-hexo-2,5-diulosonate. It is also related to or classified as dioxo monocarboxylic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-[(4S,7R,8S)-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]-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]C(=O)CCC</smiles> is A member of the class of  butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. It has the role of biomarker. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as butanals.
The molecule <smiles>C1=CN(C=C(C1=O)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-mimosine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-mimosine.
The molecule <smiles>CC(C)CCCCCCCCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of (9-methyldecyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (9-methyldecyl)sulfamic acid.
The molecule <smiles>C[C@@]1(C(=O)[C@H](CO1)O)O</smiles> is a tetrahydrofuranone that is tetrahydrofuran-3-one substituted at positions 2 and 4 by hydroxy groups and at position 2 by a methyl group. It is a tetrahydrofuranone, a diol and a secondary alpha-hydroxy ketone.
The molecule <smiles>C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-39679. 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=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CN=CC=C3</smiles> is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-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>CCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O</smiles> is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxybehenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is behenate. It is also related to or classified as 2-hydroxy fatty acid anion 22:0 . It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>CC(CC(=O)C(=O)[O-])O</smiles> is a 2-oxo monocarboxylic acid corresponding to the conjugate base of 4-hydroxy-2-oxopentanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 4-hydroxy-2-oxopentanoic acid.
The molecule <smiles>C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)N4CCCC4</smiles> is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a methyl[(3R,4R)-4-methyl-1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]nitrilo group. It is a potent JAK3-selective chemical probe. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a pyrrolopyrimidine, a tertiary amino compound, a N-acylpiperidine and a N-acylpyrrolidine.
The molecule <smiles>OC[C@H](COP(O)(=O)OC[C@@H](CO)OC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A lysobisphosphatidic acid with (R,R)-configuration in which both acyl groups are specified as oleoyl and are located at the 2 and 2'-positions. Its functional parent is oleic acid. It is a conjugate acid of (R,R)-bis(2-oleoylglycero)-3-phosphate(1-). It is also related to or classified as lysobisphosphatidic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is (13Z)-docosene in which one of the terminal methyl hydrogens at position 1 is replaced by a hydroxy group It is a long-chain primary fatty alcohol and a fatty alcohol 22:1.
The molecule <smiles>C(C#N)NCC(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of N-(cyanomethyl)glycine, obtained by deprotonation of the carboxy group. It is a conjugate base of a N-(cyanomethyl)glycine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 5-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 5-PAHSA.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S([C@]12NC(=O)[C@](C)(NC1=O)C3=C(C2)C4=C(C=CC=C4)N3)C</smiles> is Lasiodipline F. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C1CCN(C(C1)C2=CN=CC=C2)C(=S)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[[2-(3-pyridinyl)-1-piperidinyl]-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C=CC(=C3O)OC</smiles> is 4',8-dihydroxy-7-methoxyflavone. It is also related to or classified as monomethoxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>O[C@@](CCCCC)(/C(=C/C(=C(\C/C(=C(\C/C(=C(\CCCC(O)=O)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])[2H]</smiles> is 15S-HETE-d8. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid, deuterated fatty acid.
The molecule <smiles>CCC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> is N-[[(2R,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid.
The molecule <smiles>C[C@H]1CC=C[C@@]23[C@@]1([C@H]([C@@H]([C@H](O2)OC)C)C(=O)CC3)C</smiles> is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. It has a role as a coral metabolite. It is a cyclic ether, an organic heterotricyclic compound, a cyclic ketone and a sesquiterpenoid.
The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(=O)[O-]</smiles> is a methyl-branched fatty acid anion that is the conjugate base of 12-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion and a fatty acid anion 19:0. It is a conjugate base of a 12-methyloctadecanoic acid.
The molecule <smiles>[H]C(C)=C(N)C(O)=O</smiles> is 2-aminobut-2-enoic acid. Its functional parent is 2-butenoic acid. It is a conjugate acid of 2-aminobut-2-enoate. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@@]11CC[C@H](C)C1=C[C@@]1(C)CC[C@](C)(CCC=C(C)C)[C@@]21[H]</smiles> is A sesterterpene synthesised by a terpene synthase from Fusarium graminearum. It has the role of fungal metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as carbotetracyclic compound, polycyclic olefin.
The molecule <smiles>[C@]12([C@@]([C@@H](CC1)C)([C@]3([C@@](CC[C@]2(C)O)(C3(C)C)[H])[H])[H])[H]</smiles> is A carbotricyclic compound that is (1aS,4aR,7aR,7bR)-decahydro-1H-cyclopropa[e]azulene carrying four methyl substituents at positions 1, 1, 4 and 7 as well as a hydroxy substituent at position 4. It is a sesquiterpenoid isolated from several plant species and is a strong feeding deterrent for the melaleuca weevil that retards larval development. It has the role of antifeedant. It has the role of volatile oil component. It has the role of antimycobacterial drug. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound.
The molecule <smiles>CCC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is the 2-oxo derivative of butanoic acid. Its functional parent is butyric acid. It is a conjugate acid of 2-oxobutanoate. It is also related to or classified as short-chain fatty acid . It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is 2-methoxy-N-[(4S,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCP(O)(O)=O)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1</smiles> is A furofuran that consists of hydroxymethylphosphonic acid where the alcoholic OH group is carrying a ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenyl group. Its functional parent is phosphonic acid.  It is also related to or classified as sulfonamide . It is also related to or classified as carbamate ester, furofuran.
The molecule <smiles>[H][C@]1(CCCNC1)C1=CC=C(C=C1)N1C=C2C=CC=C(C(N)=O)C2=N1</smiles> is A 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide that has S-configuration. It is a potent inhibitor of PARP1 and PARP2 (IC50 of 3.8 and 2.1 nM, respectively) and approved as a first-line maintenance treatment for women with advanced ovarian cancer after responding to platinum-based chemotherapy. It has the role of radiosensitizing agent. It has the role of antineoplastic agent. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide .
The molecule <smiles>OC(=O)CC\C(=C\C(O)=O)C(O)=O</smiles> is but-1-ene-1,2,4-tricarboxylic acid. It is a conjugate acid of but-1-ene-1,2,4-tricarboxylate. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/C(C/C=C\\CCCC(=O)[O-])O</smiles> is a hepoxilin anion that is the conjugate base of hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a hepoxilin A3.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NCC2([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an L-phenylalanine derivative in which one of the amino hydrogens of L-phenylalanine has been replaced by a 1-fructosyl group. It has a role as a Camellia sinensis metabolite. It is a L-phenylalanine derivative and a monosaccharide derivative. It derives from a D-fructofuranose.