mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/C=C/[C@H]1[C@H](C/C=C\CC)O1</smiles> is an epoxy fatty acid consisting of (4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid having an epoxy group located at the 16,17-position. An intermediate lipid in specialized proresolving mediators. It has the role of human xenobiotic metabolite. It is a conjugate acid of (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoate.   It is also related to or classified as long-chain fatty acid . It is also related to or classified as docosanoid, epoxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>CC1CC2=CC=CC=C2N1C(=O)CN3CCC(CC3)N4C5=C(C=C(C=C5)C(F)(F)F)N=N4</smiles> is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)-1-benzotriazolyl]-1-piperidinyl]ethanone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=c1[nH]ccc2nccn12</smiles> is 3,N(4)-ethenocytosine. It has the role of mutagen. Its functional parent is cytosine. It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>C(C#N)NCC#N</smiles> is a secondary amino compound that is ammonia in which two of the hydrogens are substituted by cyanomethyl groups. It is a dinitrile, a secondary amino compound and an aliphatic nitrile. It derives from an acetonitrile.
The molecule <smiles>CC1=CC(=C2C(=C1)O[C@@]3(C(=CC(=O)[C@H]([C@]3(C2=O)O)O)OC)C)O</smiles> is a member of the class of xanthones that is 4a,9a-dihydro-1H-xanthene-2,9-dione substituted by hydroxy groups at positions 1, 8 and 9a, a methoxy group at position 4 and methyl groups at positions 4a and 6 (the 1S,4aS,9aS stereoisomer). Isolated from Microdiplodia species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of xanthones, a member of phenols, an enol ether, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.
The molecule <smiles>O(CC1=C(NS(=O)(=O)C(F)F)C([C@H](C=2N=C(OC)C=C(OC)N2)O)=CC=C1)C</smiles> is A N-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]-6-(methoxymethyl)phenyl}-1,1-difluoromethanesulfonamide that has R configuration. It is also related to or classified as N-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]-6-(methoxymethyl)phenyl}-1,1-difluoromethanesulfonamide .
The molecule <smiles>OC(=O)CN(C)C(=O)CC(C)C</smiles> is an N-acyl-amino acid resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of sarcosine. It has the role of human blood serum metabolite. It is also related to or classified as tertiary carboxamide . It is also related to or classified as glycine derivative, N-acyl-amino acid.
The molecule <smiles>C[NH2+]CC(=O)O</smiles> is an alpha-amino-acid cation that is the conjugate acid of sarcosine, arising from protonation of the amino group. It has a role as a human metabolite. It is a conjugate acid of a sarcosine.
The molecule <smiles>Oc1ccc(Cl)cc1O</smiles> is A chlorocatechol that is catechol substituted by a chloro group at position 4. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as chlorocatechol, monochlorobenzenes.
The molecule <smiles>OC(CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1C/C=C\CC)=O</smiles> is A (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid in which the chiral centres at positions 16 and 17 both have S-configuration. An intermediate of specialized proresolving mediators. It has the role of human xenobiotic metabolite. It is a conjugate acid of (16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoate. It is also related to or classified as (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid .
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=CC(=O)NC2=CC3=C(C=C2)N=C4CCCCN4C3=O</smiles> is N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)-3-(3,4,5-trimethoxyphenyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>OP(O)(O)=O.CCC(=O)N1CC[C@@H](C1)NC1=C2CN(CCC2=NC=N1)C1=CC(=C(OC)N=C1)C(F)(F)F</smiles> is A phosphate salt obtained by reaction leniolisib with one equivalent of phosphoric acid. It is used to treat activated phosphoinositide 3-kinase delta (PI3Kdelta) syndrome in adults and children 12 years of age and older. It has the role of EC 2.7.1.153 (phosphatidylinositol-4,5-bisphosphate 3-kinase) inhibitor. It has the role of immunomodulator. It is also related to or classified as phosphate salt.
The molecule <smiles>O1C23C4C5(C(C2C(C(O)C(O)C3O)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> is Gibberellin A79. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CNCC[C@@]1(CCC2=C(C1)C=CC=N2)C3=CC(=C(C=C3)OC)OC</smiles> is 5,6,7,8-Tetrahydroquinoline in whith the hydrogens at position 6 are substituted by a 3-azabutyl group and a 3,4-dimethoxyphenyl group. (S configuration). It is found in the herb kanna (Sceletium tortuosum). It has a role as a plant metabolite.
The molecule <smiles>O(CC1=C(NS(=O)(=O)C(F)F)C(C(C=2N=C(OC)C=C(OC)N2)O)=CC=C1)C</smiles> is A member of the class of pyrimidines that is pyrimidine which is substituted by a [2-{[(difluoromethyl)sulfonyl]amino}-3-(methoxymethyl)phenyl](hydroxy)methyl group at position 2  and by methoxy groups at positions 4 and 6. It is also related to or classified as sulfonamide .  It is also related to or classified as secondary alcohol . It is also related to or classified as aromatic ether, organofluorine pesticide, pyrimidines.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C([O-])=O)O)O)O)[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide] arising from deprotonation of the carboxylic acid functions; major species at pH 7.3.   It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as steroid glucosiduronic acid anion, androstane conjugate.
The molecule <smiles>CC(C)Oc1cc(CC=C)ccc1O</smiles> is A phenylpropanoid that is an analogue of eugenol in which an isopropoxy group replaces the methoxy group. Its functional parent is catechol. It is also related to or classified as phenylpropanoid.
The molecule <smiles>C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O</smiles> is a member of the class of sennosides that is rel-(9R,9'R)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'. The exact stereochemisty at positions 9 and 9' is not known - it may be R,R (as shown) or S,S. It is a member of sennosides and an oxo dicarboxylic acid.
The molecule <smiles>C(CCC(O)=O)/C=C\C[C@@H]1\C(\C(C=C1)=O)=C/C=C/C/C=C\CC</smiles> is A prostaglandin J derivative comprising prostaglandin J3 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. An intermediate of specialised proresolving mediators. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of 15-deoxy-Delta(12,14)-prostaglandin J3(1-). It is also related to or classified as prostaglandins J .
The molecule <smiles>CC/C=C\\C[C@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17R-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent, a neuroprotective agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of an aspirin-triggered protectin D1(1-).
The molecule <smiles>CCN(CC)C(=O)C(\C#N)=C\c1cc(O)c(O)c(c1)[N+]([O-])=O</smiles> is A monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group. It has the role of central nervous system drug. It has the role of EC 2.1.1.6 (catechol O-methyltransferase) inhibitor. It has the role of antiparkinson drug. It has the role of antidyskinesia agent. It is also related to or classified as nitrile . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as catechols . It is also related to or classified as 2-nitrophenols.
The molecule <smiles>O=C(OC)CCCCCCCCCC/C=C\CCCCC</smiles> is Cis-12-octadecenoic acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>O=C1O[C@]23[C@@](O)([C@@H](O)C=4C(O)=CC=CC4[C@H]2O)[C@H](C)O[C@@H](C1)C3</smiles> is Luisol A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
The molecule <smiles>OC[C@H](O)[C@@H](O)CC(=O)C(O)=O</smiles> is A ketoaldonic acid that is the 2-dehydro-3-deoxy derivative of L-galactonic acid. It is a conjugate acid of 2-keto-3-deoxy-L-galactonate. It is also related to or classified as ketoaldonic acid, hexonic acid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion, androstane conjugate.
The molecule <smiles>C=1(C(=NNC1)C)C.P(O)(=O)(O)O</smiles> is A phosphate salt obtained by reacting 3,4-dimethyl-1H-pyrazole with one equivalent of phosphoric acid. It is a nitrification inhibitor and when used on crops, it prevents nitrogen loss from soil, increases nitrogen use efficiency, and boosts crop yields. It has the role of nitrification inhibitor. It is also related to or classified as phosphate salt.
The molecule <smiles>C[NH+](C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)[O-])O)[O-])O)N(C)C</smiles> is an organic anion that is the conjugate base of minocycline, obtained by deprotonation of the two enolic hydroxy groups and protonation of the non-aromatic tertiary amino group. It is a conjugate base of a minocycline and a minocycline zwitterion.
The molecule <smiles>C1[C@@H]2[C@@]([C@@]3([C@@](C1)(C([C@@H](C4=C(CC[C@](C4(C)C)([C@H]3O)O)C)O)=O)C)[H])(O)CO2</smiles> is 1beta,2alpha,4alpha,10beta-tetrahydroxy-5beta,20-epoxytax-11-en-9-one. Its functional parent is baccatin III. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as oxetanes, tetracyclic diterpenoid.
The molecule <smiles>OC(CCCCC/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O</smiles> is A (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid in which the chiral centre at position 14 has S-configuration. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite. It is a conjugate acid of (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoate. It is also related to or classified as (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid .
The molecule <smiles>[P-]</smiles> is phosphide(1-). It is also related to or classified as monoatomic monoanion . It is also related to or classified as monoatomic phosphorus.
The molecule <smiles>S1C2=NC(=C1COC)C(=O)NCC(=O)NC(C=3SC=C(N3)C=4SC=C(N4)C5=C(C6=NC(C(NC(C7=NC(C(NC2C(C)C)=O)=C(S7)C)CC(=O)NC)=O)=CS6)C=CC(=N5)C=8SC=C(N8)C=9OC=C(N9)C(=O)N%10C(C(=O)N)CCC%10)C(O)C%11=CC=CC=C%11</smiles> is GE 2270 T. It is also related to or classified as keratan 6'-sulfate, azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a dodecasaccharide derivative consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage and with two alpha-L-fucosyl residues attached via (1->3) and (1->6) linkages. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>COc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O</smiles> is conjugate base of biochanin A arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC</smiles> is an ammonium ion that is the conjugate acid of (S)-reticuline, arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a (S)-reticuline.
The molecule <smiles>CCOC(=O)C1=C(N=C2N(C1C3=CC(=C(C=C3)OC(=O)C)OC)C(=O)C(S2)C)C</smiles> is 5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C=1C(=C(C=C(C1)Cl)Cl)NC(C2(C(O)=O)CC2)=O</smiles> is A monocarboxylic acid that is cyclopropanecarboxylic acid that is substituted by a 3,5-dichlorophenylcarbamoyl group at position 1. It is a plant growth regulator which is used as a cotton harvest aid. It has the role of fungicide. It has the role of plant growth regulator. It is also related to or classified as anilide . It is also related to or classified as dichlorobenzene . It is also related to or classified as monocarboxylic acid, cyclopropanes.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#18 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#18, an icas#18 and a (3R,10R)-3,10-dihydroxyundecanoic acid.
The molecule <smiles>P#[P+]</smiles> is diphosphorus(.1+). It is also related to or classified as diatomic phosphorus, inorganic radical cation.
The molecule <smiles>COc1cc(CC=C)c(C)cc1O</smiles> is A phenylpropanoid consisting of eugenol having a methyl substituent at the 5-position. Its functional parent is eugenol. It is also related to or classified as phenylpropanoid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 33:1 obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is hexadecanoic acid. Its functional parent is 15-methylhexadecasphing-4-enine. It is also related to or classified as sphingomyelin 33:1 .
The molecule <smiles>O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> is Gibberellin A49. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)CC(=O)O</smiles> is an oxo-fatty acid comprising palmitic acid having an oxo group at the 3-position; an intermediate in fatty acid biosynthesis. It is a long-chain fatty acid and a 3-oxo fatty acid. It derives from a hexadecanoic acid.
The molecule <smiles>P([O-])(=O)=O.[K+]</smiles> is A potassium salt of metaphosphoric acid. It has the role of fertilizer. It has the role of buffer. It has the role of food emulsifier. It has the role of sequestrant. It has the role of raising agent. It is also related to or classified as inorganic phosphate, potassium salt.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)O)CO)=O</smiles> is an N-acyl-amino acid resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-serine. It is an endocannabinoid-like lipid isolated from bovine brains. It has the role of vasodilator agent. It has the role of neuroprotective agent. It has the role of cannabinoid receptor agonist. It has the role of pro-angiogenic agent. It has the role of mammalian metabolite. Its functional parent is arachidonic acid. Its functional parent is L-serine. It is a conjugate acid of N-arachidonoyl-L-serine(1-). It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid .
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as palmitoleoyl. It derives from a palmitoleic acid. It is a conjugate acid of a 1-palmitoleoyl-sn-glycerol 3-phosphate(2-).
The molecule <smiles>CC(C)=CC(=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 acyl-CoA(4-) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>OC(CC/C=C\CC/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CC)OO)=O</smiles> is A hydroperoxy fatty acid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at position 14S. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite. It is a conjugate acid of (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoate. It is also related to or classified as hydroperoxydocosahexaenoic acid.
The molecule <smiles>NC(=[NH2+])NCCCC(N)=O</smiles> is A guanidinium ion arising from protonation of the imino NH of 4-guanidinobutanamide; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of 4-guanidinobutanamide. It is also related to or classified as guanidinium ion .
The molecule <smiles>C(#N)N</smiles> is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an amino group. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a nitrile and a one-carbon compound. It is a conjugate acid of a cyanamide(2-).
The molecule <smiles>N1=C(C=C(C(=C1C(=O)OC)Cl)N)C2=CC=C(C(=C2F)OC)Cl</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of halauxifen with methanol. It is a proherbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has the role of proherbicide. It has the role of synthetic auxin. Its functional parent is halauxifen.  It is also related to or classified as methyl ester .     It is also related to or classified as monofluorobenzenes . It is also related to or classified as monomethoxybenzene, aminopyridine, chloropyridine, biaryl, monochlorobenzenes.
The molecule <smiles>C=C(Cl)Cl</smiles> is a member of the class of chloroethenes that is ethene in which both of the hydrogens attached to one of the carbons are replaced by chlorines. It has a role as a mutagen, a carcinogenic agent and a mouse metabolite.
The molecule <smiles>C=1(C(=NNC1)C)C</smiles> is A member of the class of pyrazoles that is 1H-pyrazole which is substituted by methyl groups at positions 3 and 4. It is also related to or classified as pyrazoles.
The molecule <smiles>[Pt+3]</smiles> is platinum(3+). It is also related to or classified as monoatomic trication . It is also related to or classified as platinum cation.
The molecule <smiles>[Lr]</smiles> is lawrencium atom. It is also related to or classified as actinoid atom . It is also related to or classified as d-block element atom.
The molecule <smiles>[O-]P([O-])[O-]</smiles> is A trivalent inorganic anion obtained by removal of all three protons from phosphorous acid. It is also related to or classified as phosphite ion, trivalent inorganic anion.
The molecule <smiles>O=C(C1=NC=C(NC(/C=C/CN(C)C)=O)C=C1)N[C@@]2(C)CCC[C@@H](NC3=NC=C(Cl)C(C4=CNC5=C4C=CC=C5)=N3)C2</smiles> is mevociclib (SY-1365) is a selective CDK7 inhibitor. Mevociclib exhibits anti-proliferative and apoptotic effects in solid tumor cell lines. Mevociclib possesses anti-tumor activity in hematological and multiple aggressive solid tumors. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S. It is a heparin hexasaccharide, an oligosaccharide sulfate and an amino hexasaccharide.
The molecule <smiles>Oc1cccc(c1)[N+]([O-])=O</smiles> is A member of the class of 3-nitrophenols that is phenol in which one of the hydrogens that is meta to the hydroxy group has been replaced by a nitro group. It is also related to or classified as 3-nitrophenols.
The molecule <smiles>F[C@@]12C(=O)CC3([C@@](O)(C)CCC3C1CCC=4[C@]2(CCC(C4)=O)C)C</smiles> is (1S,9aS,9bR)-9b-fluoro-1-hydroxy-1,9a,11a-trimethyl-2H,3H,3aH,3bH,4H,5H,8H,9H,11H-cyclopenta[a]phenanthrene-7,10-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.