mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1C\C=C/CCCC([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as epoxy(hydroxy)icosatrienoate.
The molecule <smiles>CC1=C(CC(=O)OCCCCO[N+]([O-])=O)c2cc(F)ccc2C\1=C/c1ccc(cc1)S(C)=O</smiles> is A carboxylic ester that is the 4-(nitrooxy)butyl ester of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has the role of non-steroidal anti-inflammatory drug. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of apoptosis inducer. Its functional parent is sulindac. It is also related to or classified as sulfoxide . It is also related to or classified as carboxylic ester . It is also related to or classified as organofluorine compound . It is also related to or classified as nitrate ester.
The molecule <smiles>NCc1c(O)c(Cl)cc(Cl)c1Cl</smiles> is A member of the class of  trichlorophenols that is phenol substituted by chloro groups at positions 3, 4 and 6 and an aminomethyl group at position 2. Its functional parent is benzylamine. It is also related to or classified as trichlorophenols, primary amino compound.
The molecule <smiles>CCCCCCCC[C@H](O)\C=C\CCCCCCC([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as unsaturated fatty acid anion, hydroxy fatty acid anion.
The molecule <smiles>[O-][N+](=O)c1cc(ccc1Br)C(=O)Oc1ccc(OC(=O)c2ccc(Br)c(c2)[N+]([O-])=O)c(c1)C(=O)c1ccccc1</smiles> is A member of the class of  benzophenones that is benzophenone substituted by (4-bromo-3-nitrobenzoyl)oxy groups at positions 1 and 4.    It is also related to or classified as organobromine compound . It is also related to or classified as benzophenones, C-nitro compound, benzoate ester.
The molecule <smiles>[Na+].[O-]C(=O)CCCc1ccccc1</smiles> is the organic sodium salt of 4-phenylbutyric acid. A prodrug for phenylacetate, it is used to treat urea cycle disorders. It has the role of geroprotector. It has the role of prodrug. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of neuroprotective agent. It has the role of orphan drug. It is also related to or classified as organic sodium salt.
The molecule <smiles>[O-][N+](=O)c1ccc(cc1)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1CNC(=O)c1ccccc1</smiles> is A member of the class of  benzamides obtained by the formal condensation of 2-(aminomethyl)-3,4,6-trichlorophenol and  benzoic acid. The carboxamide is further esterified at the phenolic hydroxy group by 4-nitrobenzoic acid. Its functional parent is 4-nitrobenzoic acid. Its functional parent is benzoic acid. Its functional parent is 2-(aminomethyl)-3,4,6-trichlorophenol.  It is also related to or classified as trichlorobenzene . It is also related to or classified as benzamides, C-nitro compound, benzoate ester.
The molecule <smiles>[O-][N+](=O)c1ccccc1NC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCCC1</smiles> is A member of the class of  benzamides that is N-(2-nitrophenyl)benzamide substituted by a chloro group at position 2 and a piperidin-1-ylsulfonyl group at position 5.   It is also related to or classified as sulfonamide . It is also related to or classified as benzamides, piperidines, C-nitro compound, monochlorobenzenes.
The molecule <smiles>OC(=O)c1ccc(cc1NC(=O)c1ccccc1)[N+]([O-])=O</smiles> is A member of the class of  benzamides obtained by the formal condensation of the amino group of  4-nitroanthranilic acid with the carboxy group of benzoic acid. Its functional parent is benzoic acid. Its functional parent is 4-nitroanthranilic acid. It is also related to or classified as benzamides, nitrobenzoic acid.
The molecule <smiles>CC(\C=C\c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O</smiles> is A  hydroxamic acid that is urea in which both the hydrogens attached to one of the nitrogens are replaced by a hydroxy and a (1E)-1-[3-(4-fluorophenoxy)phenyl]but-1-en-3-yl group. A selective inhibitor of arachidonate 5-lipoxygenase, it can be used for the treatment of asthma. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor.   It is also related to or classified as organofluorine compound . It is also related to or classified as hydroxamic acid, aromatic ether, ureas.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosylceramide where the ceramide N-acyl group is specified as hexacosanoyl. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is hexacosanoic acid. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO</smiles> is A 1-monoglyceride where the acyl group is oleoyl. It has the role of plant metabolite. Its functional parent is oleic acid. It is also related to or classified as 1-acylglycerol 18:1 . It is also related to or classified as monooleoylglycerol .
The molecule <smiles>CC\C=C/C\C=C/C[C@H](OO)\C=C\CCCCCCC([O-])=O</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCCCCC[C@H](OO)\C=C\CCCCCCC([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroperoxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroperoxyoctadecenoate, unsaturated fatty acid anion, hydroperoxy fatty acid anion.
The molecule <smiles>COc1ccc(cc1)C(CC(=O)c1ccccc1)Nc1ccc(Br)cc1</smiles> is an aromatic ketone that is propiophenone substituted at position 3 by (4-bromophenyl)amino and 4-methoxyphenyl groups respectively.  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether, secondary amino compound, aromatic ketone.
The molecule <smiles>COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1</smiles> is A glycosyloxyflavone that is tricin attached to a D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has the role of metabolite. Its functional parent is 3',5'-di-O-methyltricetin.  It is also related to or classified as D-glucoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dimethoxyflavone, dihydroxyflavone, monosaccharide derivative.
The molecule <smiles>COc1cc(\C=C\C(=O)OC[C@H]2OC(Oc3cc(O)c4c(c3)oc(cc4=O)-c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O</smiles> is A glycosyloxyflavone that is tricin 7-O-glucoside with the hydroxy group on the glycosyl ring at position 6 replaced with a sinapoyl moiety. It has the role of metabolite. Its functional parent is trans-sinapic acid. Its functional parent is tricin 7-O-glucoside.  It is also related to or classified as D-glucoside .   It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dimethoxyflavone, cinnamate ester, dihydroxyflavone, monosaccharide derivative.
The molecule <smiles>Nc1cc(ccc1C(O)=O)[N+]([O-])=O</smiles> is an aminobenzoic acid that is anthranilic acid with a nitro substituent at position 4. It has the role of mutagen. Its functional parent is anthranilic acid. It is also related to or classified as aminobenzoic acid, nitrobenzoic acid.
The molecule <smiles>Clc1ccc2nnc(-c3ccccc3)n2n1</smiles> is 6-chloro-3-phenyl[1,2,4]triazolo[4,3-b]pyridazine. It is also related to or classified as organochlorine compound . It is also related to or classified as triazolopyridazine.
The molecule <smiles>CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(OC)c1</smiles> is A member of the class of  thioureas that is 3,4-dihydropyrimidine-2(1H)-thione substituted by a 3-methoxyphenyl group at position 4, a methyl group at position 6 and a ethoxycarbonyl group at position 5. It is also related to or classified as ethyl ester . It is also related to or classified as aromatic ether, pyrimidinecarboxylate ester, thioureas.
The molecule <smiles>CCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-octadecenoic acid. Its functional parent is cis-vaccenic acid. It is a conjugate acid of (11Z)-octadecenoyl-CoA(4-). It is also related to or classified as octadecenoyl-CoA .
The molecule <smiles>Brc1cc(Br)c(OC(=O)c2ccccc2C(=O)OCC#C)c(Br)c1</smiles> is A phthalate ester that is the mixed diester obtained by the formal condensation of carboxy groups of phthalic acid with hydroxy groups of 2,4,6-tribromophenol and prop-2-yn-1-ol respectively. Its functional parent is prop-2-yn-1-ol. Its functional parent is 2,4,6-tribromophenol.  It is also related to or classified as organobromine compound . It is also related to or classified as terminal acetylenic compound . It is also related to or classified as phthalate ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-glucosylceramide where the ceramide N-acyl group is specified as hexacosanoyl. It has the role of mouse metabolite. Its functional parent is hexacosanoic acid. It is also related to or classified as beta-D-glucosyl-N-acylsphingosine .
The molecule <smiles>CCCCCCCCCCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-octadecenoic acid. Its functional parent is petroselinic acid. It is a conjugate acid of (6Z)-octadecenoyl-CoA(4-). It is also related to or classified as octadecenoyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>Brc1ccc(NC(=O)c2ccc(cc2)N2C(=O)c3ccc(cc3C2=O)C(=O)Nc2ccc(Br)cc2)cc1</smiles> is A member of the class of  isoindoles that is 1H-isoindole-1,3(2H)-dione substituted at position 5 by a 4-bromoanilinocarbonyl group and at position 2 by a 4-[(4-bromophenyl)carbamoyl]phenyl group.   It is also related to or classified as organobromine compound . It is also related to or classified as benzamides, isoindoles.
The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1-c1nc2ccccc2o1</smiles> is A  sulfonamide that is 4-methylbenzenesulfonamide in which one of the hydrogens attached to nitrogen atom is replaced by a 2-(1,3-benzoxazol-2-yl)phenyl group. It is also related to or classified as sulfonamide . It is also related to or classified as 1,3-benzoxazoles.
The molecule <smiles>O=C(Nc1ccc(\C=C\C(=O)c2ccccc2)cc1)C(c1ccccc1)c1ccccc1</smiles> is A a monocarboxylic acid amide that is 2,2-diphenylacetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl group. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as enone . It is also related to or classified as aromatic ketone.
The molecule <smiles>Cc1cc(C)cc(NCC(=O)Nc2c(C)cccc2C)c1</smiles> is an amino acid amide obtained by the formal condensation of 2,6-dimethylaniline with N-(3,5-dimethylphenyl)glycine. Its functional parent is 2,6-dimethylaniline. Its functional parent is glycinamide. Its functional parent is N-(3,5-dimethylphenyl)glycine. It is also related to or classified as amino acid amide, glycine derivative.
The molecule <smiles>CCCCCC\C=C/CCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is a conjugate acid of 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is also related to or classified as 1-acyl-sn-glycero-3-phospho-D-myo-inositol .
The molecule <smiles>CCCCCCCCCCC\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(O)=O</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (6Z)-octadecenoyl respectively. Its functional parent is oleic acid. Its functional parent is petroselinic acid. It is a conjugate acid of 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>COc1cc(\C=C\C(=O)OCC2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O</smiles> is A C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl entity which in turn is substituted at position 6 by a feruloyl moiety. It has the role of metabolite. Its functional parent is trans-ferulic acid. Its functional parent is isovitexin. It is also related to or classified as C-glycosyl compound, cinnamate ester, dihydroxyflavone.
The molecule <smiles>CC(Oc1ccc(Cl)cc1Cl)C(O)=O</smiles> is an aromatic ether that is 2-hydroxypropanoic acid in which the hydroxy group at position 2 has been converted to its 2,4-dichlorophenyl ether. It is also related to or classified as dichlorobenzene . It is also related to or classified as monocarboxylic acid, aromatic ether.
The molecule <smiles>NCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1</smiles> is A sulfonamide that is 5-chloronaphthalene-2-sulfonamide in which one of the hydrogens of the nitrogen atom is substituted by a 4-aminobutyl group.  It is also related to or classified as sulfonamide . It is also related to or classified as organochlorine compound . It is also related to or classified as naphthalenes, primary amino compound.
The molecule <smiles>CCc1ccc(cc1)-c1nc2cc(NC(=O)c3cccc(c3)[N+]([O-])=O)ccc2o1</smiles> is A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted at positions 2 and 5 by 4-ethylphenyl and 3-nitrobenzamido groups respectively. It is also related to or classified as benzamides, C-nitro compound, 1,3-benzoxazoles.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (11Z)-octadecenoyl respectively. Its functional parent is oleic acid. Its functional parent is cis-vaccenic acid. It is a conjugate acid of 1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as phosphatidic acid 36:2 . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>CCCCCC\C=C/CCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is a conjugate acid of 1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol .
The molecule <smiles>COc1ccc(\C=C\C(=O)OCC2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1O</smiles> is A C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl entity which in turn is substituted at position 6 by an isoferuloyl moiety. It has the role of metabolite. Its functional parent is isovitexin. Its functional parent is isoferulic acid. It is also related to or classified as C-glycosyl compound, cinnamate ester, dihydroxyflavone.
The molecule <smiles>[NH3+]CCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1</smiles> is an ammonium ion obtained by the protonation of the amino group of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide. It is a conjugate acid of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>Nc1ccc(cc1)C(c1ccc(N)cc1)=C1C=CC(=N)C=C1</smiles> is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-aminophenyl groups. The hydrochloride salt is the histological dye 'pararosaniline'. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as imine . It is also related to or classified as substituted aniline.
The molecule <smiles>Cl.NCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1</smiles> is A hydrochloride salt prepared from equimolar amounts of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide and hydrogen chloride. It is also related to or classified as hydrochloride.
The molecule <smiles>NC(=N)NC(=N)Nc1ccccc1</smiles> is A member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a phenyl group. It has the role of central nervous system drug. Its functional parent is biguanide. It is also related to or classified as guanidines.
The molecule <smiles>Cc1ccc2N=C3N(CCC3(O)C(=O)c2c1)c1ccccc1</smiles> is A pyrroloquinoline that is 1,2,3,3a-tetrahydro-H-pyrrolo[2,3-b]quinolin-4-one substituted by a hydroxy group at position 3a, a methyl group at position 6 and a phenyl group at position 1. It acts as an inhibitor of ATPase activity of non-muscle myosin II. It has the role of inhibitor. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as pyrroloquinoline . It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclic ketone.
The molecule <smiles>C[C@H](Oc1ccc(Cl)cc1Cl)C(O)=O</smiles> is the S- (inactive) enantiomer of dichlorprop. It is a conjugate acid of (S)-dichlorprop(1-). It is also related to or classified as 2-(2,4-dichlorophenoxy)propanoic acid .
The molecule <smiles>O=C(C=1[C@@H](C=2C=C(C=CC2)O)NC(NC1C)=S)OCC</smiles> is an ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate that has R configuration. It is also related to or classified as ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate .
The molecule <smiles>COc1cc(\C=C\C(=O)O[C@H]2CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(O)cc4oc(cc(=O)c4c3O)-c3ccc(O)cc3)[C@H](O)[C@H]2O)cc(OC)c1O</smiles> is A disaccharide derivative that is isovitexin attached to a 4-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-alpha-L-arabinopyranosyl residue at position 2 via a glycosidic linkage. It has the role of metabolite. Its functional parent is trans-sinapic acid. Its functional parent is isovitexin. It is also related to or classified as C-glycosyl compound, trihydroxyflavone, cinnamate ester, disaccharide derivative.
The molecule <smiles>Cc1ccc2N=C3N(CC[C@]3(O)C(=O)c2c1)c1ccccc1</smiles> is the (R)-enantiomer of blebbistatin. It is also related to or classified as blebbistatin . It is also related to or classified as tertiary alpha-hydroxy ketone .
The molecule <smiles>CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1</smiles> is an ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate that has S configuration. It is also related to or classified as ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate .
The molecule <smiles>Cc1cc(C)cc(NCC(O)=O)c1</smiles> is A glycine derivative whose structure comprises a glycine core carrying a N-(3,5-dimethylphenyl) substituent. It is also related to or classified as glycine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1</smiles> is A racemate comprising equimolar amounts of R- and S-monastrol. It has the role of antineoplastic agent. It has the role of EC 3.5.1.5 (urease) inhibitor. It has the role of antimitotic. It has the role of antileishmanial agent. It is also related to or classified as racemate.
The molecule <smiles>C[C@@H](Oc1ccc(Cl)cc1Cl)C(O)=O</smiles> is the R- (active) enantiomer of dichlorprop. It is used as a herbicide for killing annual and broad leaf weeds. It has the role of synthetic auxin. It has the role of agrochemical. It has the role of phenoxy herbicide. It has the role of EC 1.11.1.6 (catalase) inhibitor. It is a conjugate acid of (R)-dichlorprop(1-). It is also related to or classified as 2-(2,4-dichlorophenoxy)propanoic acid .
The molecule <smiles>Cc1ccc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c1ccccc1</smiles> is the (S)-enantiomer of blebbistatin. It is also related to or classified as blebbistatin . It is also related to or classified as tertiary alpha-hydroxy ketone .
The molecule <smiles>C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1</smiles> is A monocarboxylic acid amide that is trans-[(1R)-1-aminoethyl]cyclohexanecarboxamide in which one of the nitrogens of the aminocarbony group is substituted by a pyridine nucleus. It has been shown to exhibit inhibitory activity against Rho-associated protein kinase (ROCK) enzyme. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as pyridines, primary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC</smiles> is A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl substituent is specified as lauroyl (dodecanoyl). It is a conjugate acid of 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is also related to or classified as 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol . It is also related to or classified as dodecanoate ester .
The molecule <smiles>CC(=O)OCOC(c1ccc2ccccc2c1)P(=O)(OCOC(C)=O)OCOC(C)=O</smiles> is an organic phosphonate that is the trisacetoxymethylester derivative of naphthalene substituted  hydroxymethylphosphonic acid. It has been found to inhibit insulin receptor tyrosine kinase activity and insulin stimulated glucose oxidation. It has the role of tyrosine kinase inhibitor. Its functional parent is hydroxymethylphosphonic acid.   It is also related to or classified as acetate ester . It is also related to or classified as naphthalenes, organic phosphonate.
The molecule <smiles>CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1</smiles> is A member of the class of indoles that is 1H-indole substituted by a isopropyl group at position 5, a tert-butylsulfanediyl group at position 3, a 4-chlorobenzyl group at position 1 and a 2-carboxy-2-methylpropyl group at position 2. It acts as an inhibitor of  arachidonate 5-lipoxygenase. It has the role of antineoplastic agent. It has the role of leukotriene antagonist. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is also related to or classified as indoles, monocarboxylic acid, aryl sulfide, monochlorobenzenes.
The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](OC(=O)\C=C\c4cc(OC)c(O)c(OC)c4)[C@H](O)[C@H]3O)c(O)cc2o1</smiles> is A trihydroxyflavone that is the 4'''-O-sinapoyl derivative of isoscoparin 2''-O-arabinoside. It has the role of metabolite. Its functional parent is trans-sinapic acid. Its functional parent is isoscoparin.  It is also related to or classified as monomethoxyflavone . It is also related to or classified as C-glycosyl compound, trihydroxyflavone, cinnamate ester, disaccharide derivative.