mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is an amino nonasaccharide that consists of the disaccharide beta-D-GlcpNAc-(1->4)-D-GlcpNAc having a branched heptamannosyl moiety attached at position 4. It is an amino nonasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide(2-) .
The molecule <smiles>COC1=CC=C(C=C1)C=CC(=O)NCCOC2=CC=CC=C2OC</smiles> is N-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C(=CC=CC2)C(O)=O)CO</smiles> is A monosaccharide derivative that is salicylic acid in which the phenolic hydrogen is replaced by a D-glucosyl residue. Its functional parent is salicylic acid.  It is also related to or classified as D-glucoside . It is also related to or classified as benzoic acids, monosaccharide derivative.
The molecule <smiles>CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl</smiles> is a benzamide obtained by formal condensation between the carboxy group of 2-chloro-4-(methylsulfonyl)benzoic acid and the anilino group of 4-chloro-3-(pyridin-2-yl)aniline. Used for the treatment metastatic basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist, a Hedgehog signaling pathway inhibitor and a teratogenic agent. It is a sulfone, a member of benzamides, a member of pyridines and a member of monochlorobenzenes.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6R,9R)-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]-4-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C2=C(N=CN1)NC(=N2)C(F)(F)F)N</smiles> is 8-(Trifluoromethyl)-9H-purin-6-amine. It has the role of anticoronaviral agent. It is also related to or classified as 6-aminopurines .
The molecule <smiles>C(NCC=1C=NC=CC1)(SCC2=C(SC(=C2)Cl)Cl)=S</smiles> is (2,5-Dichlorothiophen-3-yl)methyl N-(pyridin-3-ylmethyl)carbamodithioate. It has the role of anticoronaviral agent. It is also related to or classified as thiophenes.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=CC=CC2)C(O)=O)CO</smiles> is A 2-(D-glucosyloxy)benzoic acid with beta configuration at the anomeric centre. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is beta-D-glucose. It is a conjugate acid of 2-(beta-D-glucopyranosyloxy)benzoate. It is also related to or classified as 2-(D-glucosyloxy)benzoic acid .
The molecule <smiles>CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=C(N3C)C=C(C=C5)OC)(C(=O)OC)O</smiles> is the conjugate acid of deacetoxyvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a deacetoxyvindoline.
The molecule <smiles>CCOc1cccc(c1)C(O)=O</smiles> is an ethoxybenzoic acid carrying an ethoxy substituent at position 3. Its functional parent is benzoic acid. It is a conjugate acid of 3-ethoxybenzoate. It is also related to or classified as ethoxybenzoic acid.
The molecule <smiles>S1S[C@]23N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C2)OC(=O)C)OC(=O)C)C([C@@]1(N(C)C3=O)CO)=O</smiles> is TAN-1496 A.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>C1CC[NH+](CC1)CC2=CC(=NC=C2)OC/C=C\CNC=3C(C(C3N)=O)=O</smiles> is A piperidinium ion resulting from the protonation of the piperidine nitrogen of pibutidine; major species at pH 7.3. It is a conjugate acid of pibutidine. It is also related to or classified as piperidinium ion.
The molecule <smiles>N[C@@H](CCCCNCC(O)=O)C(O)=O</smiles> is an L-lysine derivative with a carboxymethyl substituent at the N(6)-position. It has the role of antigen. It is also related to or classified as L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@@]1(O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O1)O)O)CO)C(=O)O</smiles> is a carbohydrate derivative consisting of beta-D-galactose having a 1-carboxyethylidene group masking the 3-and 4-positions. It is a carbohydrate derivative and a cyclic ketal. It derives from a D-galactopyranose.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]2O)c(=O)n1</smiles> is A  nucleoside 3'-phosphate(2-) which results from the removal of two protons from the phosphate group of 3'-CMP; major species at pH 7.3. It is also related to or classified as nucleoside 3'-phosphate(2-) .
The molecule <smiles>COC1=CC=CC(=C1OC)C=C2C(=O)N(C(=S)S2)C(C3=CC=CC=C3)C(=O)O</smiles> is 2-[5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-2-phenylacetic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC=3C(C(C3N)=O)=O</smiles> is an aromtic ether that is 4-(piperidin-1-ylmethyl)pyridin-2-ol in which the hydroxy group has been substituted by a {(2Z)-4-[(2-amino-3,4-dioxocyclobut-1-en-1-yl)amino]but-2-en-1-yl}oxy group. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It has the role of H2-receptor antagonist. It has the role of anti-ulcer drug. It is also related to or classified as piperidines, pyridines, aromatic ether, primary amino compound, secondary amino compound, cyclobutenones, olefinic compound.
The molecule <smiles>C#CCOC1=C(C=C(C(=C1)N2C(=O)N3CCCCC3=N2)Cl)Cl</smiles> is a triazolopyridine that is 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one which is substituted at position 2 by a 2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control weeds in fruit crops such as pineapple, citrus, melons, and grapes. Not approved for use within the European Union. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a triazolopyridine, a terminal acetylenic compound and a dichlorobenzene.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having seventeen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>CC1=C(SC2=NC=NC(=C12)NCC3=CC=CS3)C</smiles> is 5,6-dimethyl-N-(thiophen-2-ylmethyl)-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCOCC3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-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>C[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=C[C@H](CC4)O)[H])[H])[H])(CC[C@@H]2O)[H]</smiles> is A 3beta-hydroxy steroid that is estr-4-ene substituted by a beta-hydroxy group at positions 3 and 17. It is a synthetic anabolic steroid that is used as a dietary supplement by athletes to enhance performance. It has the role of nutraceutical. It has the role of prohormone. It is also related to or classified as diol . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as anabolic androgenic steroid.
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O</smiles> is an androstane-3,17-diol that is 5alpha-androstane substituted by beta-hydroxy groups at positions 3 and 17. It is a metabolite of dihydrotestosterone. It has a role as a human metabolite and a Daphnia magna metabolite. It is a 3beta-hydroxy steroid, a 17beta-hydroxy steroid and an androstane-3,17-diol.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (5S,6R,9R)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@H](O)C([O-])=O</smiles> is the S-enantiomer of 2-hydroxy-3-methylbutyrate. The conjugate base of (S)-2-hydroxy-3-methylbutyric acid, formed by loss of a proton from the carboxy group, it is the major species present at physiological pH. It has the role of human metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CCC(=C)C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by an ethyl group. It has a role as a mammalian metabolite. It derives from an acrylic acid. It is a conjugate acid of a 2-ethylacrylate.
The molecule <smiles>[S@](=O)([C@H]1[C@]2(O)[C@@H]3O[C@@]4(C1)C[C@](O)(C)C[C@@]5([C@H]4[C@H]2[C@@H](O5)C=6C3=C(OC)C=CC6)OC)C</smiles> is Grisemycin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(C1=C(C=C(N(C1=O)[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O2)COC(C)=O)C=3C=CC=CN3)C=4C=CC(=CC4)Cl)#N</smiles> is [(2R,3R,4S,5R,6R)-3,4,5-Triacetyloxy-6-[4-(4-chlorophenyl)-3-cyano-2-oxo-6-pyridin-2-ylpyridin-1-yl]oxan-2-yl]methyl acetate. It has the role of anticoronaviral agent. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C</smiles> is A polyprenol diphosphate compound having fifteen prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as polyprenyl diphosphate.
The molecule <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO</smiles> is N-[[(2S,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O=C(O)[C@H](O)C(C)C</smiles> is the R-enantiomer of 2-hydroxy-3-methylbutyric acid. Its functional parent is D-valine. It is a conjugate acid of (R)-2-hydroxy-3-methylbutyrate. It is also related to or classified as 2-hydroxy-3-methylbutyric acid .
The molecule <smiles>CC(CCC(=O)[O-])CC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methyladipic acid. It has a role as a human urinary metabolite. It is a dicarboxylic acid dianion and a 3-methyladipate. It is a conjugate base of a 3-methyladipic 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)CC3CCCCC3</smiles> is N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC([C@H](C([O-])=O)O)C</smiles> is A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-2-hydroxy-3-methylbutyric acid. The major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is a linear amino trisaccharide consisting of a galactosyl residue at the non-reducing end linked beta-(1->3) to an N-acetylgalactosaminyl residue, which is in turn linked beta-(1->3) to a beta-galactose unit at the reducing end. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C</smiles> is a 3-hydroxy steroid that is (22E)-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3.It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(O)=O</smiles> is the pyranose form of N-acetylmuramic acid. Its functional parent is 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose. It is a conjugate acid of 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose. It is also related to or classified as N-acetylmuramic 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-[(4R,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>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O</smiles> is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 4 have been converted into the corresponding beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively. It derives from a maltose and a sophorose.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(N[C@H]1C(C)C)=O)CC2=COC=C2)C)CC(C)C)CC3=COC=C3)C</smiles> is Endolide A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6R,9R)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=C(NC2=C1C=CC=C2)C(C=C)(C)C)CC=3C=[N+]4C(=C(N3)O)CCC4</smiles> is A member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (1-hydroxy-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-5-ium-3-yl)methyl group at position 3. It is also related to or classified as indoles, organic cation, organic hydroxy compound, pyrrolopyrazine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is myo-inositol. Its functional parent is phytosphingosine. It is a conjugate acid of Ins-1-P-Cer(t18:0/2-OH-26:0)(1-). It is also related to or classified as phytosphingosine 1-phosphate . It is also related to or classified as inositol phosphoceramide .
The molecule <smiles>CC(C)[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is an L-valine derivative that is the amide obtained by formal condensation of the carboxy group of L-valine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-valine derivative.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6R,9R)-8-(cyclopropylmethyl)-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-methoxybenzamide. 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=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4S,7R,8S)-5-[cyclopropyl(oxo)methyl]-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>C1(=C(NC2=C1C=CC=C2)C(C=C)(C)C)CC3=CN4[C@H](C(N3)=O)CCC4</smiles> is A member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is also related to or classified as indoles, pyrrolopyrazine.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is octacosanoic acid having five double bonds located at positions 13, 16, 19, 22 and 25 (the 13Z,16Z,19Z,22Z,25Z-isomer). It is an omega-3 fatty acid and an octacosapentaenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoate.
The molecule <smiles>O=C1O[C@H]2[C@H](O[C@@H](C2)CCC)C=3C1=C(O)C4=C(O)C=C(OC)C=C4C3</smiles> is Lasionectrin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7S,8S)-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]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[N+](C)(C)CCCC(O)=O</smiles> is A quaternary ammonium ion that is the  conjugate acid of 4-(trimethylammonio)butanoate. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of 4-(trimethylammonio)butanoate. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is an organic thiophosphate, a C-nitro compound and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an avicide and a mouse metabolite. It derives from a 4-nitrophenol.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C([N+](C)(C)C)CCC(=O)OC</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of  4-(trimethylammonio)butanoic acid with methanol. Its functional parent is 4-(trimethylammonio)butanoic acid. It is also related to or classified as methyl ester . It is also related to or classified as quaternary ammonium ion .
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)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O</smiles> is a triterpenoid saponin that is primulagenin A attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a diol, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a primulagenin A. It derives from a hydride of an oleanane.
The molecule <smiles>O=C1N[C@H](C(=O)N2[C@@]1(O)CCC2)CC3=CC=CC=C3</smiles> is Cyclo(D-6-Hyp-L-Phe). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-17487. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=CNC2=C1C=CC=C2)CC3=CN4[C@H](C(N3)=O)CCC4</smiles> is A member of the class of indoles that is 1H-indole substituted by a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is also related to or classified as indoles, pyrrolopyrazine.
The molecule <smiles>CC1CCC2C(C1)C2(C)C</smiles> is a carbobicyclic compound that is bicyclo[4.1.0]heptane substituted by methyl groups at positions 3, 7 and 7. It is a terpenoid fundamental parent, a monoterpene and a carbobicyclic compound.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO</smiles> is N-[[(4S,5S)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O</smiles> is the S-malonyl derivative of coenzyme A. It has the role of metabolite. It has the role of EC 2.3.1.21 (carnitine O-palmitoyltransferase) inhibitor. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is coenzyme A. It is a conjugate acid of malonyl-CoA(5-). It is also related to or classified as malonyl-CoAs.
The molecule <smiles>O=C(OC)CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C</smiles> is 5,8,11,14,17-cis-nonadecapentaenoic acid. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C[C@H](CC[C@H](C(CO)CO)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-hydroxy steroid and a 27-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.