mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)[C@@H]([NH3+])C(=O)O[C@H](C)[C@@H]1C\C=C/CC[C@H](O)C(C)(C)[C@@H]2CC[C@@H](C)[C@@]3(O[B-]45O[C@H]3C(=O)O[C@H]3C[C@@H](CCC[C@@H](O)C(C)(C)[C@@H]6CC[C@@H](C)[C@@](O4)(O6)[C@@H](O5)C(=O)O1)O[C@@H]3C)O2</smiles> is A boron-containing macrolide antibiotic that is isolated from Streptomyces antibioticus. It has the role of antibacterial agent. It has the role of anti-HIV agent. It has the role of bacterial metabolite.   It is also related to or classified as zwitterion . It is also related to or classified as macrodiolide, macrolide antibiotic, oxaspiro compound, organoboron compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and propionyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is propionic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1</smiles> is A quaternary ammonium ion obtained by methylation of the two tertiary amino groups of 1,1'-hexadecane-1,16-diyldipyrrolidine. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>[Na+].OC[C@H](N=[N+]=[N-])[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O</smiles> is the sodium salt of (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid. It is also related to or classified as organic sodium salt.
The molecule <smiles>OC[C@H](N=[N+]=[N-])[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O</smiles> is the carbohydrate acid derivative that is the allyl glycoside of 7-azido-7-deoxy-7-epi-Kdo. Its functional parent is 7-epi-Kdo. It is a conjugate acid of (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onate. It is also related to or classified as azide . It is also related to or classified as glycoside . It is also related to or classified as carbohydrate acid derivative.
The molecule <smiles>CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C=C\[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1</smiles> is A macrodiolide that is isolated from several bacteria including Streptomyces violaceoniger and other soil actinomycetes. It has the role of antifungal agent. It has the role of bacterial metabolite. It has the role of autophagy inhibitor.  It is also related to or classified as lactol . It is also related to or classified as macrodiolide, monosaccharide derivative.
The molecule <smiles>OCC\C(=C/C1=[O+][Fe-3]2345[O+]=C(\C=C(\C)CCO)N(CCC[C@H]6C(NCC(N[C@@H](CO)C(N[C@@H](CO)C(N[C@H](C(N[C@H](C(N6)=O)CCCN(C(\C=C(\C)CCO)=[O+]2)O3)=O)CCCN1O4)=O)=O)=O)=O)O5)C</smiles> is A member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide (cyclo{glycyl-L-seryl-L-seryl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithyl-N(5)-hydroxy-N(5)-[(2Z)-5-hydroxy-3-methyl-1-pent-2-enoyl]-L-ornithine. It has the role of fungal metabolite. It is also related to or classified as homoallylic alcohol . It is also related to or classified as ferrichromes .
The molecule <smiles>CCCCC\C=C/C=C/[C@H](O)CCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(R)-HODE; major species at pH 7.3. It is also related to or classified as HODE(1-), polyunsaturated fatty acid anion, octadecanoid anion, hydroxy fatty acid anion.
The molecule <smiles>[K+].C\C=C\C=C\C([O-])=O</smiles> is A potassium salt having sorbate as the counterion. It has the role of antimicrobial food preservative. It is also related to or classified as potassium salt.
The molecule <smiles>CC(=O)CC(C)(C)S</smiles> is an alkylthiol that is 4-methylpentan-2-one substituted at position 4 by a mercapto group. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It is also related to or classified as alkanethiol . It is also related to or classified as methyl ketone.
The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC(c1ccccc1)c1ccccc1C</smiles> is A citrate salt which comprises equimolar amounts of orphenadrine and citric acid. It has the role of H1-receptor antagonist. It has the role of muscarinic antagonist. It has the role of parasympatholytic. It has the role of muscle relaxant. It has the role of NMDA receptor antagonist. It is also related to or classified as citrate salt.
The molecule <smiles>OC[C@H](N=[N+]=[N-])[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O</smiles> is the carbohydrate acid derivative anion formed from (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid by proton loss from the carboxy group. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2C[C@@H]4OC(C)(C)O[C@@H]4[C@@H](C)O2)[C@]13C(O)=O</smiles> is A tetracyclic diterpenoid that is a semisynthetic analogue of sordadin. It has a tetracyclic diterpene glycoside structure. It has the role of antifungal agent. It has the role of protein synthesis inhibitor. Its functional parent is sordarin. It is also related to or classified as glycoside . It is also related to or classified as tetracyclic diterpenoid, monosaccharide derivative, semisynthetic derivative.
The molecule <smiles>Clc1sccc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl</smiles> is A member of the class of imidazoles that comprises 2-(2,4-dichlorophenyl)ethylimidazole carrying an additional (2-chloro-3-thienyl)methoxy substituent at position 2. It is also related to or classified as dichlorobenzene .  It is also related to or classified as ether . It is also related to or classified as imidazoles, thiophenes.
The molecule <smiles>[Na+].CO[C@H](CO)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O</smiles> is the sodium salt of (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid. It is also related to or classified as organic sodium salt.
The molecule <smiles>CO[C@H]1[C@@H](C)[C@H](O[C@@](O)([C@H](C)C([O-])=O)[C@@H]1C)[C@H](C)[C@H]1O[C@@]2(CC[C@](C)(O2)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)C[C@H](O)[C@H]1C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of mutalomycin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CO[C@H](CO)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O</smiles> is the carbohydrate acid derivative anion formed from (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid by proton loss from the carboxy group. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>Clc1sccc1CO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl</smiles> is A 1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (R)-enantiomer of tioconazole. It is also related to or classified as 1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole .
The molecule <smiles>CCC(C)=C</smiles> is an alkene that is but-1-ene carrying a methyl substituent at position 2. It is also related to or classified as alkene .
The molecule <smiles>CC(C)\C=C\O</smiles> is an enol that is 3-methylbut-1-ene in which one of the terminal hydrogens is replaced by a hydroxy group. It is also related to or classified as enol .
The molecule <smiles>[Na+].OC[C@@H](O)[C@H]1O[C@@]2(C[C@@H](O)[C@H]1O)OC[C@@H](OC2=O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O</smiles> is the sodium salt of a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It is also related to or classified as organic sodium salt.
The molecule <smiles>CO[C@H]1[C@@H](C)[C@H](O[C@@](O)([C@H](C)C(O)=O)[C@@H]1C)[C@H](C)[C@H]1O[C@@]2(CC[C@](C)(O2)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)C[C@H](O)[C@H]1C</smiles> is A polyether antibiotic produced by a strain of Streptomyces mutabilis NRRL 8088. It has the role of ionophore. It has the role of bacterial metabolite. It is a conjugate acid of mutalomycin(1-). It is also related to or classified as polyether antibiotic, oxolanes, 3-hydroxy monocarboxylic acid, cyclic hemiketal, spiroketal.
The molecule <smiles>OC[C@@H](O)[C@H]1O[C@@]2(C[C@@H](O)[C@H]1O)OC[C@@H](OC2=O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O</smiles> is the carbohydrate acid derivative anion formed by proton loss from the carboxy group of alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>CO[C@H](CO)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O</smiles> is the carbohydrate acid derivative that is the allyl glycoside of 7-O-methyl-Kdo. It is a conjugate acid of (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate. It is also related to or classified as glycoside . It is also related to or classified as carbohydrate acid derivative.
The molecule <smiles>[Na+].CO[C@H]1[C@@H](C)[C@H](O[C@@](O)([C@H](C)C([O-])=O)[C@@H]1C)[C@H](C)[C@H]1O[C@@]2(CC[C@](C)(O2)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)C[C@H](O)[C@H]1C</smiles> is an organic sodium salt that is the monosodium salt of mutalomycin. It has the role of ionophore. It has the role of antimicrobial agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>O[C@@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O</smiles> is A ketooctose derivative that is D-glycero-D-altro-octulose carrying two phosphate substituents at positions 1 and 8. It is also related to or classified as ketose phosphate, ketooctose derivative.
The molecule <smiles>Clc1sccc1CO[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl</smiles> is A 1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of tioconazole. It is also related to or classified as 1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole .
The molecule <smiles>OC[C@@H](O)[C@H]1O[C@@]2(C[C@@H](O)[C@H]1O)OC[C@@H](OC2=O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O</smiles> is A carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. Its functional parent is alpha-Kdo-(2->8)-alpha-Kdo. It is a conjugate acid of alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone. It is also related to or classified as carbohydrate lactone, disaccharide derivative.
The molecule <smiles>CCCCCCCCCCCC(C)=O</smiles> is A methyl ketone that is tridecane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as methyl ketone.
The molecule <smiles>CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CC[C@H](O)C(C)C</smiles> is A sterol ester that is the 3-hexanoyl derivative of (24S)-24-hydroxycholesterol. It is also related to or classified as (24S)-24-hydroxycholesterol ester . It is also related to or classified as hexanoate ester .
The molecule <smiles>CC[C@H]1[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@H](OC)[C@H](OC(=O)\C(OC)=C\C(\C)=C\[C@@H](C)[C@H]1O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@H](O1)\C=C\C</smiles> is A macrolide antibiotic that is a semisynthetic analogue of concanamycin A, possessing an 18-membered lactone ring and a 6-membered oxane ring in which the hydroxy group at position 23 is glycosylated by a 4-O-carbamoyl-2,6-dideoxy-beta-D-arabino-hexopyranosyl residue.    It is also related to or classified as enol ether . It is also related to or classified as carbamate ester, macrolide antibiotic, tetrol, monosaccharide derivative, semisynthetic derivative.
The molecule <smiles>[Na+].COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O</smiles> is the sodium salt of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll, a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre and with the carboxy group of the residue at the non-reducing end methyl-esterified. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCC</smiles> is A D-glucosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as hexanoyl. It is also related to or classified as D-glucosyl-N-acylsphingosine .
The molecule <smiles>OB1OCc2cc(F)ccc12</smiles> is A member of the class of benzoxaboroles that is 1,3-dihydro-1-hydroxy-2,1-benzoxaborole substituted at position 5 by a fluoro group. A topical antifungal agent used for the treatment of onychomycosis (fungal infection of the toenails and fingernails). It has the role of antifungal agent. It has the role of protein synthesis inhibitor. It has the role of EC 6.1.1.4 (leucine--tRNA ligase) inhibitor. It is also related to or classified as organofluorine compound . It is also related to or classified as benzoxaborole.
The molecule <smiles>CC[C@@H]1O[C@H](CC[C@@]1(C)O)[C@]1(C)C[C@@H](C)[C@@](O)(O1)[C@]1(C)CC[C@H](O1)[C@@H](O)[C@]1(O)O[C@H](C[C@@]2(O)O[C@H](CC[C@@H]2C)[C@@H](C)[C@H](O)C[C@@H]2O[C@H]([C@@H](C)C(O)=O)[C@@H](C)C[C@H]2C)[C@@H](C)C[C@H]1C</smiles> is A polyether antibiotic that is isolated from cultures of a strain of Streptomyces albus. It has the role of ionophore. It is also related to or classified as monocarboxylic acid, polyether antibiotic, oxolanes, cyclic hemiketal.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCC</smiles> is A sphingolipid that is the N-dodecanoyl (lauroyl) derivative of L-erythro-sphingosine. Its functional parent is dodecanoic acid. Its functional parent is L-erythro-sphingosine. It is also related to or classified as sphingolipid.
The molecule <smiles>CCCCCCCCCC(C)O</smiles> is A secondary alcohol that is undecane substituted by a hydroxy group at position 2. It has the role of pheromone. It has the role of volatile oil component. It has the role of flavouring agent. It has the role of animal 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 undecanol.
The molecule <smiles>N[C@@H](Cc1cccc(F)c1)C(O)=O</smiles> is A phenylalanine derivative that is L-phenylalanine in which the hydrogen at position 3 on the benzene ring is replaced by a fluoro group. It is also related to or classified as monofluorobenzenes . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-phenylalanine derivative.
The molecule <smiles>COc1cccc(c1N)-c1cc(=O)c2ccccc2o1</smiles> is A member of the class of monomethoxyflavones that is 3'-methoxyflavone bearing an additional amino substituent at position 2'. It has the role of geroprotector. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as monomethoxyflavone . It is also related to or classified as aromatic amine.
The molecule <smiles>COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O</smiles> is A disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre and with the carboxy group of the residue at the non-reducing end methyl-esterified. It is a conjugate acid of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-). It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acid monoester, disaccharide derivative.
The molecule <smiles>[Cl-].[I+]1c2ccccc2-c2ccccc12</smiles> is an organic chloride salt having dibenziodolium as the counterion. It has the role of EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor. It has the role of G-protein-coupled receptor agonist. It is also related to or classified as organic chloride salt.
The molecule <smiles>CCCCCCCCCCCCCCOc1ccc(o1)C(O)=O</smiles> is A member of the class of furans that is 2-furoic acid in which the hydrogen at position 5 is replaced by a tetradecyloxy group. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It has the role of PPARalpha agonist. Its functional parent is 2-furoic acid. It is also related to or classified as aromatic ether, furoic acid.
The molecule <smiles>Clc1ccc(cc1)-c1csc(NN=C2CCCC2)n1</smiles> is A member of the class of 1,3-thiazole bearing 2-cyclopentylidenehydrazino and 4-chlorophenyl substituents at positions 2 and 4 respectively. It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor.  It is also related to or classified as hydrazone . It is also related to or classified as 1,3-thiazoles, monochlorobenzenes.
The molecule <smiles>C[Si](C)(C)O[Si](C)(C)C</smiles> is an organosiloxane consisting of two trimethylsilyl groups covalently bound to a central oxygen. It is also related to or classified as organosiloxane.
The molecule <smiles>[I+]1c2ccccc2-c2ccccc12</smiles> is an organic cation that is fluorene in which the methylene group is replaced by a positively charged iodine. It is also related to or classified as organic cation.
The molecule <smiles>CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12</smiles> is A 1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol that is the (S)-enantiomer of wiskostatin. It is also related to or classified as 1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol .
The molecule <smiles>COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O</smiles> is the carbohydrate acid derivative anion formed by proton loss from the free carboxy group of alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>CCCCCCCCC(C)=O</smiles> is A methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has the role of plant metabolite. It is also related to or classified as methyl ketone.
The molecule <smiles>CCCCCCCC(C)=O</smiles> is A methyl ketone that is nonane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has the role of plant metabolite. It is also related to or classified as methyl ketone.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC</smiles> is A phytoceramide in which the ceramide N-acyl group is specified as dodecanoyl. Its functional parent is dodecanoic acid. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccccc1</smiles> is A member of the class of phenanthrolines that is 1,10-phenanthroline bearing two phenyl substituents at positions 4 and 7. It has the role of chelator. It is also related to or classified as benzenes, phenanthrolines.
The molecule <smiles>[Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1</smiles> is an organic chloride salt having 2,3,5-triphenyltetrazolium as the counterion. It has the role of dye. It has the role of indicator. It is also related to or classified as organic chloride salt.
The molecule <smiles>CN(C)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12</smiles> is A 1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol that is the (R)-enantiomer of wiskostatin. It is also related to or classified as 1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol .
The molecule <smiles>CN(C)CC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12</smiles> is A member of the class of carbazoles that is 1-(carbazol-9-yl)-3-(dimethylamino)propan-2-ol bearing two additional bromo substituents at positions 3 and 6 on the carbazole ring system. It is also related to or classified as secondary alcohol . It is also related to or classified as organobromine compound . It is also related to or classified as carbazoles, tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphocholine that is the monododecyl ester of phosphocholine. It has the role of detergent. It is also related to or classified as phosphocholines.
The molecule <smiles>O=Nc1c(nc2ncccn12)-c1ccccc1</smiles> is A member of the class of imidazopyrimidines that is imidazo[1,2-a]pyrimidine substituted at positions 2 and 3 by phenyl and nitroso groups respectively. It is also related to or classified as nitroso compound, imidazopyrimidine.
The molecule <smiles>Cl.Cl.C\C(\C=N\NC(N)=N)=N/NC(N)=N</smiles> is A hydrochloride obtained by combining mitoguazone with two molar equivalents of hydrochloric acid. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>Cc1cc(ccn1)-c1ncc(CC(=O)Nc2ccc(cn2)-c2cnccn2)cc1C</smiles> is A carboxamide, the structure of which is that of acetamide substituted on carbon by a 2',3-dimethyl-2,4'-bipyridin-5-yl group and on nitrogen by a 5-(pyrazin-2-yl)pyridin-2-yl group. It is a highly potent, selective and orally bioavailable Porcupine inhibitor (a Wnt signalling inhibitor). It has the role of Wnt signalling inhibitor. Its functional parent is acetamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyridines, pyrazines, bipyridines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A very long-chain fatty acid anion that is the conjugate base of heptacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as very long-chain fatty acid anion .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and alpha-linolenoyl respectively. Its functional parent is alpha-linolenic acid. Its functional parent is octadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>O.Cl.Cl.C\C(\C=N\NC(N)=N)=N/NC(N)=N</smiles> is A hydrate that is the monohydrate of the hydrochloride salt of mitoguazone. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-diphosphate in which both of the phosphatidyl acyl groups are specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycerol 3-diphosphate(3-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-diphosphate . It is also related to or classified as octanoate ester .
The molecule <smiles>COc1cc(O)c2c(O)c3c(cc(C)oc3=O)cc2c1</smiles> is an organic heterotricyclic compound that is 9,10-dihydroxy-1H-benzo[g]isochromen-1-one substituted at positions 3 and 7 by methyl and methoxy groups respectively. It has the role of plant metabolite. Its functional parent is nor-toralactone.  It is also related to or classified as lactone . It is also related to or classified as polyketide . It is also related to or classified as phenols . It is also related to or classified as naphtho-alpha-pyrone, aromatic ether, organic heterotricyclic compound.
The molecule <smiles>[Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O</smiles> is an inorganic nitrate salt having copper(2+) as the couterion. It is also related to or classified as inorganic nitrate salt.