mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 21-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 21-hydroxyhenicosanoic acid. It is a conjugate acid of an oscr#38(1-).
The molecule <smiles>CC1=C(C=CC(=C1)Cl)O</smiles> is a member of the class of phenols that is o-cresol in which the hydrogen para to the hydroxy group is replaced by a chlorine. It is a member of phenols and a member of monochlorobenzenes. It derives from an o-cresol.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[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]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide comprising alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->3) and (1->6). It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)CCC(F)(F)F)C(=O)C4=CC=CC=N4)CO</smiles> is LSM-37471. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C=CC(=O)O</smiles> is a alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group. It has a role as a metabolite. It is a conjugate acid of an acrylate.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O</smiles> is a viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted into the corresponding beta-D-glucopyranoside, the 2-hydroxy group of which has been converted to its beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside and a beta-D-glucoside. It derives from a beta-D-apiose and a homoeriodictyol.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O</smiles> is conjugate base of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is also related to or classified as bile acid anion.
The molecule <smiles>CCC=C</smiles> is A butene with unsaturation at position 1. It is also related to or classified as butene .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of estrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of an estrone 3-O-(beta-D-glucuronide).
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
The molecule <smiles>C(CCC=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 20-oxoarachidonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 20-oxoarachidonic acid.
The molecule <smiles>CCC1=C(C)\C(NC1=O)=C\C1=C(C)C(CCC([O-])=O)=C(N1)\C=C1/N=C(/C=C2\NC(=O)[C@H](C)\C\2=C/C)C(C)=C1CCC([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (3E)-phycocyanobilin; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)O)O)CO)CO)NC(=O)C)CO)O)O</smiles> is an oligosaccharide derivative that is a branched octasaccharide derivative consisting of four sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)COC)CCC(F)(F)F)CO</smiles> is LSM-37477. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CN(C(=O)NC1=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is zwitterionic form of 3-(uracil-1-yl)-L-alanine having an anionic carboxy group and a protonated amino group. It is a tautomer of a 3-(uracil-1-yl)-L-alanine.
The molecule <smiles>C([C@H](C)NC(N)=O)(=O)[O-]</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-alanine; major microspecies at pH 7.3. It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion .
The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-]</smiles> is a phenolate anion that is the conjugate base of pentachlorophenol; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a pentachlorophenol.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F</smiles> is (6R,7S,8S)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having propanoyl as the acyl substituent. It has a role as an analgesic, an antirheumatic drug, a cardiotonic drug, a peripheral nervous system drug and a human metabolite. It derives from a propionic acid.
The molecule <smiles>O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A D-galactopyranuronate that has beta configuration at the anomeric centre. It is also related to or classified as D-galactopyranuronate .
The molecule <smiles>C[C@@H](CC[C@@H](C(=O)O)N)[NH+]=C(N)N</smiles> is the cation obtained by protonation of the imine nitrogen of (5S)-5-methyl-L-arginine. It is a conjugate acid of a (5S)-5-methyl-L-arginine.
The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](OC(C)=O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC</smiles> is A limonoid found in Azadirachta indica. It has the role of pesticide. It has the role of plant metabolite.  It is also related to or classified as methyl ester .    It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as furans, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>CC(C)CNC(=O)\C=C\C=C\CCc1ccc2OCOc2c1</smiles> is (2E,4E)-N-isobutyl-7-(3,4-methylenedioxyphenyl)-hepta-2,4-dienamide. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>C1CNCC2=C1C=CC(=C2Cl)Cl</smiles> is a 1,2,3,4-tetrahydroisoquinoline hacing chloro substituents at the 7- and 8-positions. It is a member of isoquinolines and an organochlorine compound.
The molecule <smiles>CSc1nc2ccccc2s1</smiles> is an organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol. It has the role of aryl hydrocarbon receptor agonist. It has the role of xenobiotic metabolite.  It is also related to or classified as methyl sulfide . It is also related to or classified as benzothiazoles.
The molecule <smiles>COC(=O)[C@@]1(OC)OC[C@@]23[C@H]4[C@@H](OC[C@@]4([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]2O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@]56O)[C@]4(O)[C@@]2(C)[C@H]13</smiles> is A limonoid found in Azadirachta indica. It has the role of plant metabolite. Its functional parent is tiglic acid. It is also related to or classified as methyl ester . It is also related to or classified as ether .  It is also related to or classified as acetate ester . It is also related to or classified as limonoid.
The molecule <smiles>CCCCCCC\C=C\C=C\C(=O)NCC(C)C</smiles> is (2E,4E)-N-isobutyl-2,4-dodecadienamide. It has the role of metabolite. It is also related to or classified as fatty amide.
The molecule <smiles>C=C[C@@H]1[C@@H]2C[C@@H](OC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C(=C(\\C(=O)O)/O)/C4=CC=CC=C4</smiles> is a 2-oxo monocarboxylic acid. It has a role as a metabolite. It derives from a pyruvic acid.
The molecule <smiles>CC1=NN(C(C1)(C2=CC=CC=C2)O)C(=O)C3=CC=CC=C3Cl</smiles> is (2-chlorophenyl)-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CO[C@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC</smiles> is A limonoid that is the C-23 epimer of vepaol. It has been isolated from Azadirachta indica. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is tiglic acid. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as limonoid.
The molecule <smiles>O=C(\C=C\CCCCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,10E)-11-(3,4-methylenedioxyphenyl)-2,10-undecadienoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>C[C@H]([C@@H]([C@@H](CC=O)N(C)C)O)O</smiles> is a trideoxyhexose deoxygenated at positions 2, 3 and 6; and carrying a 3-dimethylamino substituent. It is an amino monosaccharide and a trideoxyhexose derivative.
The molecule <smiles>CO[C@@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC</smiles> is A limonoid found in Azadirachta indica. It has the role of plant metabolite. Its functional parent is tiglic acid. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as enoate ester . It is also related to or classified as limonoid.
The molecule <smiles>NC(=O)N1c2ccccc2CC(O)c2ccccc12</smiles> is A dibenzoazepine that is 5H-dibenzo[b,f]azepine, reduced across the C-10,11 positions and carrying a carbamoyl substituent at the azepine nitrogen and a hydroxy function at C-10. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepine and is an active metabolite of oxcarbazepine. It has the role of anticonvulsant. It has the role of sodium channel blocker. It has the role of drug allergen. Its functional parent is carbamazepine. It is also related to or classified as carboxamide . It is also related to or classified as dibenzoazepine . It is also related to or classified as ureas.
The molecule <smiles>CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C</smiles> is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a geranyl group. Ii is isolated from several edible fruits and vegetables and exhibits a variety of therapeutic properties. It has a role as a plant metabolite, an antineoplastic agent, an apoptosis inducer, a dopaminergic agent, a neuroprotective agent, an antihypertensive agent, a gamma-secretase modulator, a vulnerary, an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a PPARalpha agonist, a gastrointestinal drug, a matrix metalloproteinase inhibitor, an antioxidant and a hepatoprotective agent. It is a member of coumarins and a monoterpenoid. It derives from an umbelliferone.
The molecule <smiles>NC1=NC2=C(N=C(C=N2)[C@H](O)[C@H](O)CO)C(=O)N1</smiles> is A neopterin that has 1S,2R-configuration. It is also related to or classified as neopterin .
The molecule <smiles>CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@]4(C)C3=CC(=O)O[C@@]4(O)c3ccoc3)[C@@]2(C)C=CC1=O</smiles> is A limonoid found in Azadirachta indica. It has the role of metabolite. It has the role of plant metabolite. 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 furans, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>O=C(\C=C\C=C\CCCCCCc1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,4E)-11-(3,4-methylenedioxyphenyl)-2,4-undecadienoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\\C(=O)O)/C)/C</smiles> is a retinoic acid that is all-trans-retinoic acid in which the double bond which is alpha,beta- to the carboxy group is isomerised to Z configuration. A synthetic retinoid, it is used for the treatment of severe cases of acne and other skin diseases. It has a role as a keratolytic drug, an antineoplastic agent and a teratogenic agent.
The molecule <smiles>CC1=C2C(=CC(=C1)[N+](=O)[O-])C(C(=O)N2)(N3CCOCC3)O</smiles> is 3-hydroxy-7-methyl-3-(4-morpholinyl)-5-nitro-1H-indol-2-one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> is A synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone (a beta-hydroxy group instead of the oxo group at position 11), which is the active drug and also a steroid. It has the role of anti-inflammatory drug. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of adrenergic agent. It has the role of prodrug. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .     It is also related to or classified as 11-oxo steroid . It is also related to or classified as C21-steroid . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@]3(O)c3ccoc3)[C@]12C</smiles> is A limonoid found in Azadirachta indica. It has the role of plant metabolite. 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 acetate ester . It is also related to or classified as enone . It is also related to or classified as furans, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>O=C(\C=C\C=C\CC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,4E,8E)-9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosylarabinose that is alpha-L-arabinopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is a glycosylarabinose and a beta-D-glucoside.
The molecule <smiles>C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is tetracosanoic acid. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine . It is also related to or classified as sphingomyelin 41:1 .
The molecule <smiles>CC1(C)[C@@H]2C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]2(C)C=CC1=O</smiles> is A limonoid that is gedunin in which the acetoxy group at position 7 is replaced by a benzoyloxy group. Isolated from Azadirachta indica, it exhibits cytotoxic activity against HL60 leukemia cells. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is gedunin. It is also related to or classified as delta-lactone .   It is also related to or classified as epoxide .    It is also related to or classified as enone . It is also related to or classified as furans, pentacyclic triterpenoid, benzoate ester, cyclic terpene ketone, limonoid.
The molecule <smiles>O=C(CCCCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(8E)-9-(3,4-methylenedioxyphenyl)-8-nonenoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>CC1(C([N+](=C(N1[O])C2=CC=C(C=C2)C(=O)O)[O-])(C)C)C</smiles> is a mmeber of the class of imidazolines and organic radical that is 4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3lambda(5)-imidazol-1-yl]oxidanyl substituted at position 2 by a 4-carboxyphenyl group. It has a role as a radical scavenger and an apoptosis inhibitor. It is an organic radical, a benzoic acid and a member of imidazolines. It is a conjugate base of a carboxylato-PTIO.
The molecule <smiles>CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]2(C)C=CC1=O</smiles> is A limonoid that is the 7-deacetyl derivative of gedunin. It has been isolated from Azadirachta indica. It has the role of metabolite. It has the role of antimalarial. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is gedunin. It is also related to or classified as delta-lactone .   It is also related to or classified as epoxide .   It is also related to or classified as enone . It is also related to or classified as furans, pentacyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>O=C(\C=C\CCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,8E)-9-(3,4-methylenedioxyphenyl)-2,8-nonadienoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=O)C)O)(C)C</smiles> is a dehydrovomifoliol that has S-configuration at the chiral centre. It has a role as a plant metabolite. It is an enantiomer of a (6R)-dehydrovomifoliol.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino nonasaccharide.
The molecule <smiles>CCN1C=CC(=N1)C(=O)NC2=C(CCC2)C#N</smiles> is N-(2-cyano-1-cyclopentenyl)-1-ethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C\C=C(/C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@H]2[C@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@H]2CC[C@@]3(C)[C@H](C4COC(=O)C4)C(=O)C=C3[C@]12C</smiles> is A limonoid found in Azadirachta indica. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is tiglic acid.   It is also related to or classified as secondary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as butan-4-olide, pentacyclic triterpenoid, limonoid.
The molecule <smiles>O=C(\C=C\C=C\CCc1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,4E)-7-(3,4-methylenedioxyphenyl)-2,4-heptadienoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>C(C[NH3+])C(C[C@@H](C(=O)[O-])[NH3+])Cl</smiles> is an alpha-amino-acid cation that is the conjugate acid of 4-chloro-L-lysine zwitterion; major species at pH 7.3. It is a conjugate acid of a 4-chloro-L-lysine zwitterion.
The molecule <smiles>CC1CCC2=C(C1)SC(=C2C(=O)OC(C)C)NS(=O)(=O)C3=CC=CC=C3</smiles> is 2-(benzenesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester. It is also related to or classified as sulfonamide . It is also related to or classified as isopropyl ester .
The molecule <smiles>CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]3[C@@H](OC[C@]13C)[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](CC=C12)c1ccoc1</smiles> is A limonoid found in Azadirachta indica. It has the role of metabolite. It has the role of plant metabolite.   It is also related to or classified as secondary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as furans, pentacyclic triterpenoid, limonoid.
The molecule <smiles>O=C(\C=C\CCCCc1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E)-7-(3,4-methylenedioxyphenyl)-2-heptenoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>COC1=C(C2=C(C=C[C@H](O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC</smiles> is a 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has R configuration. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antibacterial drug. It is an enantiomer of a (S)-iclaprim.