mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C1=C(C=CC=C1C(O)=O)C)C(=O)C</smiles> is CRESOPYRINE.   It is also related to or classified as carboxylic ester . It is also related to or classified as benzoic acids, salicylates.
The molecule <smiles>[C@H](C(NCC(=O)[O-])=O)(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)CSC(=S)NCCC=1C=CC=CC1</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-[(2-phenylethyl)carbamothioyl]glutathione; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C1=CC(=CC(=C1)F)C(=O)O</smiles> is a fluorobenzoic acid that is benzoic acid substituted by a fluoro group at position 3. It is a conjugate acid of a 3-fluorobenzoate.
The molecule <smiles>Oc1ccc2ncccc2c1</smiles> is A monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 6. It is also related to or classified as monohydroxyquinoline.
The molecule <smiles>O=C(N[C@@H](C)C([O-])=O)CCCCCCCCCCCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-stearoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alaninate(1-) . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>C[S+](C)CC[C@@H](C(=O)[O-])N</smiles> is a sulfonium betaine that is a conjugate base of S-methyl-L-methionine obtained by the deprotonation of the carboxy group. It is a sulfonium betaine and a methyl-L-methionine. It derives from a L-methioninate. It is a conjugate base of a S-methyl-L-methionine.
The molecule <smiles>C[C@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)O</smiles> is a 6-deoxyaltrose that is beta-D-altrofuranose in which the hydroxy group at position 6 has been replaced by a hydrogen.
The molecule <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@]4([C@@](C3=C2)(CCC(C4(C)C)=O)CO)O)C</smiles> is Hebetaeltin D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(=C(/O)\C=C\C(=O)O)\C(CC(=O)O)=O</smiles> is (2E,4Z)-4-Hydroxy-6-oxo-2,4-octadienedioic acid. It is also related to or classified as enol . It is also related to or classified as oxo dicarboxylic acid.
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=CC=C3</smiles> is 1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-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>CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)N</smiles> is a member of the family of dapdiamides consisting of alanylleucine, in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide C zwitterion.
The molecule <smiles>C1(CCCN(C=2C1=CC=CC2)C(C3=CC=C(C=C3)NC(C4=C(C=CC=C4)C)=O)=O)N(C)C.Cl</smiles> is Mozavaptane hydrochloride. It has the role of aquaretic. It is also related to or classified as benzamides.
The molecule <smiles>OC(=O)CC/C=C\CC/C=C\CC/C=C\C/C=C\CC/C=C\CC</smiles> is Clupadonic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[Cl-].[N+]1(=C(SC2=C1C=CC=3C2=CC=CC3)\C=C\C=C/4\SC(C5=CC=CC=C5)=C(N4CC)C=6C=CC=CC6)CC</smiles> is (2E)-3-Ethyl-2-[(E)-3-(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole;chloride. It has the role of anticoronaviral agent. It is also related to or classified as naphthothiazole.
The molecule <smiles>C(C(=O)NO)P(=O)(O)O</smiles> is the hydroxamate of phosphonoacetic acid. It is a hydroxamic acid and an organic phosphonate. It derives from an acetic acid.
The molecule <smiles>CCCO</smiles> is the parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. It has the role of metabolite. It has the role of protic solvent. It is also related to or classified as short-chain primary fatty alcohol . It is also related to or classified as propan-1-ols .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> is A 3beta-sterol having the structure of campestanol with a hydroxy group at the 6alpha-position. Its functional parent is campestanol. It is also related to or classified as C28-steroid . It is also related to or classified as 3beta-sterol .
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)CCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of succinyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as omega-carboxyacyl-CoA(5-) .
The molecule <smiles>[Cl-].[Cl-].C[n+]1ccc(cc1)-c1cc[n+](C)cc1</smiles> is paraquat dichloride. It has the role of herbicide. It has the role of photosystem-I inhibitor. It is also related to or classified as organic chloride salt.
The molecule <smiles>[C@H](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CSC1=C(C(=C2C=CC=CC2=C1O)O)C</smiles> is A glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a 1,4-dihydroxy-3-methylnaphthalen-2-yl group. Its functional parent is menadiol. It is a conjugate acid of S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione(1-). It is also related to or classified as naphthalenediols, glutathione conjugate, aryl sulfide.
The molecule <smiles>CCCCC/C=C\\CC(C(CCCCCCCC(=O)O)O)O</smiles> is a DiHOME obtained by formal dihydroxylation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9,10-DiHOME(1-).
The molecule <smiles>CC1=C(C(=C(C=C1)CCCCC(=O)[O-])OC)OC</smiles> is a monocarboxylic acid anion that is the conjugate base of 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid, formed by proton loss from the carboxy group. It is a conjugate base of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid.
The molecule <smiles>C(C(C(=O)[O-])O)(C([O-])=O)C</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methylmalic acid; major microspecies at pH 7.3. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(OP(O)(O)=O)C(O)=O)[C@@H](O)[C@H]1O</smiles> is A 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety. Its functional parent is glyceric acid. It is a conjugate acid of 3-ADP-2-phosphoglycerate(5-). It is also related to or classified as 3-ADP-glyceric acid . It is also related to or classified as tetronic acid derivative.
The molecule <smiles>O[Si](O)([O-])[O-]</smiles> is a divalent inorganic anion obtained by removal of two protons from silicic acid. It is a silicate ion and a divalent inorganic anion. It is a conjugate base of a trihydrogensilicate(1-). It is a conjugate acid of a hydrogensilicate(3-).
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> is A brassinosteroid that is castasterone in which the oxo group at position 6 has been converted to a hydroxy group (the 6alpha-stereoisomer). It has the role of plant metabolite. Its functional parent is castasterone.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as brassinosteroid, 6alpha-hydroxy steroid, 2alpha-hydroxy steroid, 22-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>[C@H](C(NCC(=O)[O-])=O)(NC(CC[C@@H](C(=O)[O-])[NH3+])=O)CSC1=C(C(=C2C=CC=CC2=C1O)O)C</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O</smiles> is a cytidine phosphate compound having the phosphate group at the 2'-position. It is a pyrimidine ribonucleoside 2'-monophosphate and a cytidine phosphate. It is a conjugate acid of a cytidine 2'-phosphate(2-).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O</smiles> is parathion. It has the role of acaricide. It has the role of agrochemical. It has the role of avicide. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of mouse metabolite. Its functional parent is 4-nitrophenol. It is also related to or classified as organothiophosphate insecticide, C-nitro compound, organic thiophosphate.
The molecule <smiles>Sc1ncnc2nc[nH]c12</smiles> is A thiol that is the tautomer of mercaptopurine. It has the role of antimetabolite. It has the role of antineoplastic agent. It is also related to or classified as aryl thiol .
The molecule <smiles>C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a dialkyl phosphate in which the alkyl group specified is perfluorooctyl. It has a role as a xenobiotic and an environmental contaminant. It is a dialkyl phosphate and an organofluorine compound.
The molecule <smiles>O=C1C(=C(O)C=C1)C(=O)CCCCCCCCCC</smiles> is Chrysotrione B. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>[H]C(=O)\C=C\C</smiles> is an enal consisting of propene having a formyl group at the 1-position. It is also related to or classified as enal .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C</smiles> is a steroid ester and a terminal acetylenic compound. It has a role as an estrogen receptor modulator, a contraceptive drug and a synthetic oral contraceptive. It derives from an ethynodiol.
The molecule <smiles>O1C=2C(=C(O)C=C(C2)C)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> is Saltillin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)C(O)=O)[C@@H](O)[C@H]1O</smiles> is 3-ADP-glyceric acid. It is a conjugate acid of 3-ADP-glycerate(3-). It is also related to or classified as monophosphoglyceric acid, nucleotide-aldonic acid, tetronic acid derivative.
The molecule <smiles>[Ge-4]</smiles> is germide(4-). It is also related to or classified as monoatomic tetraanion . It is also related to or classified as elemental germanium.
The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is dianion of CMP-N-acetyl-beta-neuraminate arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(C)=O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC2C(O)C(O)C(O)OC2CO)C1O</smiles> is A linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->4), (1->3) and (1->4). It is found in human milk. It has the role of human metabolite. It is also related to or classified as amino hexasaccharide.
The molecule <smiles>COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC</smiles> is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 3, 6 and 4' and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=3OC(CC(=O)C3C=C2)C4=CC(O)=C(O)C=C4)CO</smiles> is Isookaninglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COC(=O)C12CO[C@]34[C@@H]5C[C@@H]1\C(CN5CC[C@]23c1cc(O)ccc1N4C)=C/C</smiles> is Akuammine. It is also related to or classified as alkaloid . It is also related to or classified as methyl ester .
The molecule <smiles>BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(OS(=O)(=O)O)=CC=C1OC3=C(Br)C=C(OC4=CC(Br)=C(O)C=C4)C=C3OC5=C(Br)C=C(Br)C=C5</smiles> is Crobetabyanol C.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10R)-9-[(dimethylamino)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]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](C(=O)[O-])OC1=C(C=C(C=C1)Cl)Cl</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (R)-dichlorprop. The major species at pH 7.3 It is a conjugate base of a (R)-dichlorprop. It is an enantiomer of a (S)-dichlorprop(1-).
The molecule <smiles>OC(=O)COc1nn(Cc2ccccc2)c2ccccc12</smiles> is A monocarboxylic acid that is glycolic acid in which the hydrogen attached to the 2-hydroxy group is replaced by a 1-benzyl-1H-indazol-3-yl group. Although it has anti-inflammatory, antinecrotic, choleretic and antilipidaemic properties and has been used for the treatment of various inflammatory skin disorders, its principal effect is to inhibit the denaturation of proteins. Its lysine salt is used in the management of cataracts. It has the role of non-steroidal anti-inflammatory drug. It has the role of radical scavenger. It is also related to or classified as monocarboxylic acid, indazoles.
The molecule <smiles>O1C(CC(=O)C2=C1C(=C(OC)C=C2O)C)C3=CC=CC=C3</smiles> is 5-Hydroxy-7-methoxy-8-C-methylflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)NCP(=O)(O)[O-]</smiles> is an organophosphonate oxoanion that is the conjugate base of (acetamidomethyl)phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a phosphonate(1-). It is a conjugate base of an (acetamidomethyl)phosphonic acid.
The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O</smiles> is trianion of 4-phospho-D-erythronic acid arising from deprotonation of phosphate and carboxylic acid functions. It is also related to or classified as hydroxy monocarboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A proanthocyanidin obtained by the condensation of (-)-epicatechin and (+)-catechin units. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. Its functional parent is (+)-catechin. Its functional parent is (-)-epicatechin. It is also related to or classified as proanthocyanidin, hydroxyflavan.
The molecule <smiles>O=C(O)CCCCCCCC=[C@@]=CC#CC#CCCC</smiles> is Phomallenic acid C. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[C@H](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CSC(CC(=O)[H])C</smiles> is A glutathione conjugate that is the product of a glutathione conjugate addition reaction with crotonaldehyde. Its functional parent is crotonaldehyde. It is also related to or classified as organic sulfide . It is also related to or classified as S-substituted glutathione . It is also related to or classified as aldehyde . It is also related to or classified as glutathione conjugate.
The molecule <smiles>CC(C)CCCCCCC/C=C\\C(=O)NS(=O)(=O)C</smiles> is an N-sulfonylcarboxamide that is (Z)-11-methyldodec-2-enamide in which one of the hydrogens attached to the nitrogen is replaced by a methanesulfonyl (mesyl) group. It derives from a methanesulfonic acid.
The molecule <smiles>O(C=1C(C(=O)C(=C(O)C1C)C(=O)/C=C/C2=CC=CC=C2)(C)C)C</smiles> is Desmosdumotin C. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>[H]P(O)(=O)CC(=O)C(O)=O</smiles> is 3-[hydroxy(oxido)phosphoranyl]pyruvic acid. Its functional parent is phosphinic acid. Its functional parent is pyruvic acid. It is a conjugate acid of 3-[hydroxy(oxido)phosphoranyl]pyruvate(2-). It is also related to or classified as phosphinic acids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a very long-chain fatty acid anion that is the conjugate base of tricosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 23:0. It is a conjugate base of a tricosanoic acid.
The molecule <smiles>CC(C)=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1</smiles> is A trihydroxyflavanone having a structure of naringenin prenylated at C-6. It has the role of T-type calcium channel blocker. Its functional parent is (S)-naringenin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCc1cccc(CC)c1N(COC)C(=O)CCl</smiles> is an aromatic amide that is N-(2,6-diethylphenyl)acetamide substituted by a methoxymethyl group at at the nitrogen atom while one of the hydrogens of the methyl group has been replaced by a chlorine atom. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is N-phenylacetamide. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organochlorine compound . It is also related to or classified as aromatic amide.
The molecule <smiles>N#N</smiles> is an elemental molecule consisting of two trivalently-bonded nitrogen atoms. It has the role of food packaging gas. It has the role of food propellant. It is also related to or classified as gas molecular entity, elemental molecule, diatomic nitrogen.
The molecule <smiles>CCCCC/C=C/C=C/C=C/C(=C/1\\C(=O)C(N(C1=O)C)CO)/O</smiles> is a member of the class of pyrrolidin-2-ones with formula C18H25NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a member of pyrrolidin-2-ones, an enol and a primary alcohol.
The molecule <smiles>C=1(C=CC(=CC1O)CCNC(CCCCCCC/C=C\CCCCCCCC)=O)O</smiles> is A fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of dopamine. Synthesised in catecholaminergic neurons, it crosses the blood-brain barrier and might be considered as a carrier of dopamine into the brain. It is a  transient receptor potential vanilloid type 1 (TRPV1) receptor agonist. It has the role of TRPV1 agonist. Its functional parent is oleic acid. Its functional parent is dopamine. It is also related to or classified as secondary carboxamide . It is also related to or classified as N-(fatty acyl)-dopamine . It is also related to or classified as catechols . It is also related to or classified as fatty amide.
The molecule <smiles>C[Hg]Cl</smiles> is methylmercury chloride. Its functional parent is methylmercury(.). It is also related to or classified as chlorine molecular entity, mercury coordination entity, one-carbon compound.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Isorhamnetin 3-(6''-(E)-sinapoylsophoroside). It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O</smiles> is a methyluridine that consists of uridine bearing a single methyl substituent located at position O-2' on the ribose ring.
The molecule <smiles>CC(=C)[C@@H](CCC(=O)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (3S)-3-isopropenyl-6-oxoheptanoic acid. It has a role as a mouse metabolite. It is an oxo-fatty acyl-CoA, a branched-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a heptanoyl-CoA and a (3S)-3-isopropenyl-6-oxoheptanoic acid.
The molecule <smiles>O=C(CC1=C(C(OC)=C(C)C(=C1)O)C=O)C</smiles> is Sporulosaldein C. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)O)C(=O)O</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a chloromethyl group. It has the role of alkylating agent. It has the role of mouse metabolite. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of S-(chloromethyl)glutathione(1-). It is also related to or classified as S-substituted glutathione . It is also related to or classified as organochlorine compound .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.