mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=NC7=C(N=CN=C76)N)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=NC1=C(N=CN=C19)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)CO)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)O</smiles> is an oligonucleotide comprised of a sequence of eight adenosine, five thymidine and a further eight adenosine residues connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxyadenosine 5'-monophosphate residue and a thymidine 5'-monophosphate residue.
The molecule <smiles>O1C=2C3=C(C(CCN(C)C)=CC2OC1)C=CC=4C3=CC=CC4</smiles> is an organic heterotetracyclic compound that is 2-(2H-phenanthro[3,4-d][1,3]dioxole in which the hydrogen at position 5 has been replaced by a 2-(dimethylamino)ethyl group. It is also related to or classified as organic heterotetracyclic compound, tertiary amino compound, cyclic acetal.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from stearic acid. It has a role as a mouse metabolite. It derives from an octadecanoic acid. It is a conjugate acid of a N-stearoyltaurine(1-).
The molecule <smiles>CCCC(CCC)C(=O)N</smiles> is a fatty amide derived from valproic acid. It has a role as a metabolite and a teratogenic agent. It derives from a valproic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(O)/C=C/C=C/C=C/[C@@H]1O[C@](C(=O)O)(C)O[C@H]1C</smiles> is Fradic acid A. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>OCC(C)(O)C</smiles> is A glycol that is 2-methylpropane in which the two hydroxy groups are located at positions 1 and 2.. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite. It is also related to or classified as glycol . It is also related to or classified as primary alcohol . It is also related to or classified as tertiary alcohol .
The molecule <smiles>CCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a butyrate ester resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of butyric acid. It is a butyrate ester and a C-nitro compound. It derives from a 4-nitrophenol.
The molecule <smiles>O1C(OC=2C(=CC(=C(O)C2)C(=O)C(O)CC3=CC(CC=C(C)C)=C(O)C=C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-(5-hydroxy-4-{2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@]12(CC[C@@H]([C@@]([C@]1([C@@H]([C@]34[C@]2(CC[C@H](C3)C(C4)=C)[H])C=O)[H])(C)C(=O)[O-])O)C</smiles> is A carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A14 aldehyde. It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN1C(=O)NC(C1=O)c1ccccc1</smiles> is an imidazolidine-2,4-dione that is hydantoin substituted by ethyl and phenyl at positions 3 and 5, respectively. An antiepileptic, it is less toxic than phenytoin but also less effective. It has the role of anticonvulsant. It is also related to or classified as imidazolidine-2,4-dione.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@H]5O[C@H]5[C@H](C4)O)[C@@H]6[C@H]7O[C@H]7[C@H](C=C6C2)O)C</smiles> is Mycoediketopiperazine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)=O</smiles> is Caffeoyl C1-glucuronide. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as (2E)-3-phenylprop-2-enoyl (cinnamoyl). It has a role as a metabolite. It is a conjugate acid of a N-cinnamoylglycinate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)O)C(=O)OCC(CO)O</smiles> is a mycolate ester formed by esterification of keto-meromycolic acid with the 1-OH of glycerol. It has a role as an antigen. It derives from a keto-meromycolic acid and a glycerol.
The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)O)/CC(=O)O)C</smiles> is Skeletocutin F. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)O</smiles> is an aromatic carboxylic acid that is phenazine substituted at C-1 with a carboxy group. It has a role as an antimicrobial agent, a bacterial metabolite and an antifungal agent. It is a member of phenazines, a monocarboxylic acid and an aromatic carboxylic acid. It is a conjugate acid of a phenazine-1-carboxylate.
The molecule <smiles>C[N+]1=CC=CC(=C1)C(=O)[O-]</smiles> is an iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group. It has a role as a plant metabolite, a food component and a human urinary metabolite. It is an iminium betaine and an alkaloid. It derives from a nicotinate. It is a conjugate base of a N-methylnicotinic acid.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> is an organic disulfide that is the L-cysteinyl derivative of glutathione. It has the role of human metabolite.  It is also related to or classified as organic disulfide . It is also related to or classified as glutathione derivative, dicarboxylic acid monoamide.
The molecule <smiles>[C@H]1([C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)C(=O)[O-]</smiles> is alpha-D-mannopyranuronate.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>CC1(C)C2CC(O)C(=C)C1C2</smiles> is A  pinane monoterpenoid that is a bicyclo[3.1.1]heptane substituted by two methyl groups at position 6, a methylidene group at position 2 and a hydroxy group at position 3. It has the role of volatile oil component. It has the role of GABA modulator. It has the role of mouse 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 pinane monoterpenoid, carbobicyclic compound.
The molecule <smiles>C([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of alpha-L-galactose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-L-galactose 1-phosphate. It is an enantiomer of an alpha-D-galactose 1-phosphate(2-).
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C</smiles> is an  epoxycarotenol that is beta-carotene-3,3'-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in Euglenophyta. It has the role of biological pigment. It has the role of marine metabolite. It has the role of plant metabolite. It is also related to or classified as epoxycarotenol.
The molecule <smiles>C\C=C(/N)C(O)=O</smiles> is A 2,3-dehydroamino acid resulting from the formal elimination of water from the side-chain of threonine. Its functional parent is 2-butenoic acid.   It is also related to or classified as enamine . It is also related to or classified as 2,3-dehydroamino acid, threonine derivative.
The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C(O)=O)C(O)=O</smiles> is A C20-gibberellin that is gibberellin A12 in which the 4a-methyl group is oxidised to the corresponding carboxylic acid. Its functional parent is gibberellin A12. It is a conjugate acid of gibberellin A25(3-). It is also related to or classified as C20-gibberellin, tricarboxylic acid.
The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC(O)=CC=C4)N(C3=O)C)C)=CC=C1</smiles> is Thaxtomin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 38:1 in which the acyl groups at positions 1 and 2 are specified as (9Z)-octadecenoyl and eicosanoyl respectively. It derives from an icosanoic acid and an oleic acid.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)N[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a ribose monophosphate and a N-glycosyl compound. It derives from an anthranilic acid. It is a conjugate acid of a N-(5-phosphonato-beta-D-ribosyl)anthranilate.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCCC)C(=O)CO</smiles> is cortisol 17-valerate. It is also related to or classified as primary alpha-hydroxy ketone .   It is also related to or classified as valerate ester . It is also related to or classified as cortisol ester, glucocorticoid.
The molecule <smiles>CC[NH+](CC)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]</smiles> is the anhydrous form of the hydrochloride salt of lidocaine. It has a role as a local anaesthetic and an anti-arrhythmia drug. It contains a lidocaine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10S)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]S(=O)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt composed of sodium and disulfite ions in a 2:1 ratio. It has a role as a food antioxidant. It contains a disulfite.
The molecule <smiles>Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1</smiles> is A dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta. It has the role of hormone agonist. It has the role of plant metabolite. It is also related to or classified as 4',7-dihydroxyflavanone .
The molecule <smiles>NC(=[NH2+])NCCCCNP([O-])([O-])=O</smiles> is conjugate base of N(4)-phosphoagmatine arising from deprotonation of the N-phospho group and protonation of the guanidino group; major species at pH 7.3. It is also related to or classified as organic phosphoramidate anion.
The molecule <smiles>CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine where the acyl group specified is acetyl. It facilitates movement of acetyl-CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is carnitine. It is also related to or classified as saturated fatty acyl-L-carnitine . It is also related to or classified as O-acetylcarnitine .
The molecule <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@H]4C[C@@]3([C@H]2C(=O)[O-])CC4=C)[H])(C(=O)[O-])CCC1)[H])(C)C(=O)[O-]</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of gibberellin A25. It is also related to or classified as tricarboxylic acid trianion, gibberellin carboxylic acid anion.
The molecule <smiles>S(O)(O)(=O)=O.C1C[C@H]([C@@H](O[C@H]2[C@H](O)[C@H](N(C)C(CN)=O)[C@@H](OC)[C@@H](O)[C@@H]2N)O[C@@]1([C@@H](N)C)[H])N.S(O)(O)(=O)=O</smiles> is astromycin sulfate. Its functional parent is astromicin. It is also related to or classified as aminoglycoside sulfate salt.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)OP(=O)(O)O</smiles> is a 2'-deoxyadenosine phosphate having a monophosphate group located at the 3'-position. It is a 2'-deoxyadenosine phosphate and a purine 2'-deoxyribonucleoside 3'-monophosphate.
The molecule <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of benazolin. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH+](C)C)O</smiles> is a quaternary ammonium ion resulting from the protonation of the amino group of aclacinomycin T. The major species at pH 7.3. It is a conjugate acid of an aclacinomycin T and an aclacinomycin T zwitterion.
The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C)[C@@H]5OC[C@@H](O)C(O)[C@H]5O</smiles> is Kaempferol 3-xylosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC2=CC=C(C=C2)O)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as cyclo(L-arginyl-tyrosyl)(+1) .
The molecule <smiles>C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)CO)=O</smiles> is A member of the class of pyranopyrroles with formula C18H23NO5, originally isolated from Aspergillus niger. It has the role of marine metabolite. It has the role of Aspergillus metabolite.  It is also related to or classified as primary alcohol . It is also related to or classified as enol . It is also related to or classified as pyranopyrrole, cyclic ketone, gamma-lactam.
The molecule <smiles>C(C(F)(F)F)(C(F)(F)F)(F)F</smiles> is a fluorocarbon that is propane in which all of the hydrogens have been replaced by fluorines. It is a fluorocarbon and a fluoroalkane. It derives from a hydride of a propane.
The molecule <smiles>O=C1OC(=O)CC(=C1CCCCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C(=O)OC</smiles> is Skeletocutin D. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>COc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(OC)c(O)c(OC)c1</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2. It has the role of plant metabolite. It is also related to or classified as 5-hydroxyanthocyanidin .
The molecule <smiles>C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N</smiles> is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminouracil. Early intermediate in bacterial riboflavin synthesis. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a hydroxypyrimidine and an aminouracil. It derives from a ribitol.
The molecule <smiles>CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O</smiles> is an unsaturated fatty acid, a carbocyclic fatty acid and an oxo carboxylic acid. It is a conjugate acid of a (15Z)-12-oxophyto-10,15-dienoate.
The molecule <smiles>[W+4]</smiles> is tungsten(4+). It is also related to or classified as monoatomic tetracation . It is also related to or classified as tungsten cation.
The molecule <smiles>NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> is A kanamycin that is kanamycin B bearing an N-(2S)-4-amino-2-hydroxybutyryl group on the aminocyclitol ring. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of antibacterial drug. It has the role of protein synthesis inhibitor. Its functional parent is kanamycin B. It is also related to or classified as kanamycins, aminoglycoside.
The molecule <smiles>COC1=CC2=C(C=C1)N(C=C2CC(=O)O)C(=O)C3=CC=C(C=C3)Cl</smiles> is indole-3-acetic acid substituted on nitrogen with a 4-chlorobenzoyl group and at C-5 by a methoxy group. It is a member of indole-3-acetic acids, a N-acylindole and a member of monochlorobenzenes.
The molecule <smiles>[Cl-].CCC(=O)N(c1ccccc1)C1(CC[NH+](CCC(=O)OC)CC1)C(=O)OC</smiles> is the monohydrochloride salt of remifentanil. It has the role of opioid analgesic. It has the role of sedative. It has the role of intravenous anaesthetic. It has the role of mu-opioid receptor agonist. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@@H]1[C@H](CC[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)NC</smiles> is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-(methylammonio)-2,3,4,6-tetradeoxy-alpha-D-glucose(1-).
The molecule <smiles>O=C1OC(=O)CC(=C1CCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C(=O)OC</smiles> is Skeletocutin C. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(C[C@@H]1O)[H])C</smiles> is 5-Androstene-3beta,16beta,17alpha-triol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C(O)=O)C(O)=O</smiles> is gibberellin A17. It is a conjugate acid of gibberellin A17(3-). It is also related to or classified as C20-gibberellin, tricarboxylic acid.
The molecule <smiles>C(=C/C=C/CCCCC)\C=C\C(=C\1/C(C(N(C1=O)C)CO)=O)\O</smiles> is A member of the class of pyrrolidin-2-ones with formula C18H25NO4, originally isolated from Aspergillus niger. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as enol . It is also related to or classified as pyrrolidin-2-ones .
The molecule <smiles>C[C@@H](C(=O)CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC</smiles> is a tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Ala by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor and an EC 3.4.21.64 (peptidase K) inhibitor. It is an alpha-chloroketone, a tripeptide and a methyl ester. It derives from a succinic acid.
The molecule <smiles>[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]</smiles> is an iron coordination entity composed from Fe(3+) cations and diphosphate(4-) anions in a 4:3 ratio. It contains a diphosphate(4-).
The molecule <smiles>C1C[C@H]([NH2+]C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of 3'-L-prolyl-AMP; major species at pH 7.3. It is a conjugate base of a 3'-L-prolyl-AMP.
The molecule <smiles>C=1C(=CC=CN1)C(=O)OCCN(CC)CC.C(CC(O)=O)(CC(O)=O)(C(O)=O)O</smiles> is Nicametate citrate. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl</smiles> is an aminoquinoline that is 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline bearing additional cyano and methoxy substituents at positions 3 and 6 respectively. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It is also related to or classified as nitrile . It is also related to or classified as dichlorobenzene .  It is also related to or classified as aminoquinoline . It is also related to or classified as aromatic ether, N-methylpiperazine, tertiary amino compound.
The molecule <smiles>O=C1N([C@H](C(=O)O[C@H]([C@@H]([C@H](O)[C@H](C=C([C@H]([C@@H](C=C1)C)O)C)C)C)C)CC2=CC=CC=C2)C</smiles> is Torrubiellutin A. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[C@]123[C@]([H])([C@@]4(C)[C@@](C5=C(CC4)OC=C5)(CC1)[H])CC[C@H](C2)[C@@](C3)(O)CO</smiles> is an organic heteropentacyclic compound and furan diterpenoid with formula C20H28O3 obtained from the unsaponifiable fraction of coffee oil (a lipid fraction obtained from coffee beans by organic solvent extraction). It has the role of antioxidant. It has the role of hypoglycemic agent. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as diterpenoid .  It is also related to or classified as tertiary alcohol . It is also related to or classified as furans, organic heteropentacyclic compound.
The molecule <smiles>OC(C(O)CC=CCC=CCCCCC)CC=CCCCC(O)=O</smiles> is (+/-)8(9)-dihet. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C</smiles> is 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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@]4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)O)O)C</smiles> is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, an organic heterotetracyclic compound, an oxaspiro compound and a pyridine alkaloid.