mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/26:0)(1-).
The molecule <smiles>CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C(C)(C)C</smiles> is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome.
The molecule <smiles>NCC(=O)SC[C@H](N)C(O)=O</smiles> is an N-acyl-L-amino acid that is the S-glycyl derivative of L-cysteine.  It is also related to or classified as thioester . It is also related to or classified as glycine derivative, L-cysteine derivative.
The molecule <smiles>CCSSCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC)O)O)O</smiles> is a beta-D-galactoside comprising methyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, an organic disulfide and a monosaccharide derivative.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCCC4=O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 6-oxocyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 6-oxocyclohex-1-ene-1-carbonyl-CoA.
The molecule <smiles>C1(CC=2C(C(C3=C1SC=C3)=C4CC[NH+](CC4)C)=CC=CC2)=O.C(/C=C/C(O)=O)([O-])=O</smiles> is an organoammonium salt consisting of equimolar amounts of ketotifen(1+) and fumarate(1-) ions. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is a non-bronchodilator anti-asthmatic drug. It has the role of H1-receptor antagonist. It has the role of anti-asthmatic drug. It is also related to or classified as organoammonium salt.
The molecule <smiles>CC(=C)C(=O)OC</smiles> is an enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. It has a role as an allergen and a polymerisation monomer. It is an enoate ester and a methyl ester. It derives from a methacrylic acid.
The molecule <smiles>O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C(O)[C@@H](O)C1</smiles> is Kaempferol 3-alpha-L-arabinopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O</smiles> is the (S)-enantiomer of reticuline. It has the role of EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It is also related to or classified as reticuline .
The molecule <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CCC5)C)C)=O</smiles> is Oidiolactone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(=O)Oc1ccc(O)cc1</smiles> is A phenyl acetate obtained by formal condensation of the carboxy group of acetic acid with one of the hydroxy groups of hydroquinone. It has the role of mouse metabolite. Its functional parent is hydroquinone. It is also related to or classified as phenyl acetates . It is also related to or classified as acetate ester .
The molecule <smiles>CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is a citrate salt which comprises equimolar amounts of orphenadrine and citric acid. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, a parasympatholytic, a muscle relaxant and a muscarinic antagonist. It contains an orphenadrine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C</smiles> is an amino trisaccharide consisting of beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2 branched undecasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
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)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F</smiles> is an anabolic androgenic steroid, a 17beta-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid and a 3-oxo-Delta(4) steroid. It has a role as an antineoplastic agent and an anabolic agent.
The molecule <smiles>C1C=CC(=O)C(O1)(CO)O</smiles> is a metabolite isolated from morels (e.g. Morchella costata) and red algae (e.g. Gracilariopsis lemaneiformis). It has a role as an algal metabolite.
The molecule <smiles>Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1</smiles> is levorphanol in which a hydrogen at position 14 of the morphinan skeleton is substituted by hydroxy and one of the hydrogens of the N-methyl group is substituted by cyclopropyl. A semi-synthetic opioid agonist-antagonist analgesic, it is used as its (S,S)-tartaric acid salt for relief or moderate to severe pain. It has the role of opioid analgesic. It has the role of antitussive. It has the role of mu-opioid receptor agonist. It has the role of kappa-opioid receptor agonist. It is also related to or classified as morphinane alkaloid.
The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)CCC(OC2(C)C)=O)[H]</smiles> is luvungin A. It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as organic heterohexacyclic compound.
The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1[NH+]=CNC[C@H]2O</smiles> is an organic cation that is the conjugate acid of pentostatin arising from protonation of the imine nitrogen; Major microspecies at pH 7.3. It is a conjugate acid of pentostatin. It is also related to or classified as organic cation.
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1)OS(O)(=O)=O</smiles> is A steroid sulfate obtained by the formal condensation of sulfuric acid with the 3-hydroxy group of 17beta-estradiol. It has the role of mammalian metabolite. Its functional parent is 17beta-estradiol. It is a conjugate acid of 17beta-estradiol 3-sulfate(1-).  It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as steroid sulfate.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@H]1[C@@H](C/C=C\CCCC(O)=O)O1</smiles> is an 8,9-EET in which the epoxy moiety has 8R,9S-configuration. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It has the role of marine xenobiotic metabolite. It has the role of rat metabolite. It is a conjugate acid of (8R,9S)-EET(1-). It is also related to or classified as 8,9-EET .
The molecule <smiles>Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl</smiles> is 5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one.  It is also related to or classified as phenols . It is also related to or classified as organochlorine compound . It is also related to or classified as pyridazinone.
The molecule <smiles>O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion that is the conjugate base of alpha-D-galacturonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of plant metabolite. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>O(CCCC)C(=O)C=1N=CC=CC1</smiles> is Butyl pyridine-2-carboxylate. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C[C@H](CCCCCCCC(=O)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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#20. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O)NC(=O)C)O)O)O</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-beta-D-glucosamine residue is beta. It has a role as an epitope.
The molecule <smiles>C1C(=C(C(=O)C[C@@]1(CO)O)O)O</smiles> is a member of the class of cyclohexenones that is 5-(hydroxymethyl)cyclohex-2-en-1-one carrying three additional hydroxy substituents at positions 2, 3 and 5. It is a tetrol, a member of cyclohexenones and an enone. It is a conjugate acid of a (S)-demethyl-4-deoxygadusol(1-).
The molecule <smiles>COC1=C2C3=C(C(=O)C[C@@H]3O)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1</smiles> is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone. It derives from an aflatoxin B1.
The molecule <smiles>O1C([C@@H](O)C(O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO</smiles> is Kaempferol 3-(2''-p-coumarylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC(O)=C(O)C=C4)=CC(OC3C=C(O)C2)=O)CO</smiles> is 5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-glucoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9R,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1)OS([O-])(=O)=O</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17beta-estradiol 3-sulfate; major species at pH 7.3. It is also related to or classified as estrane conjugate, steroid sulfate oxoanion.
The molecule <smiles>C[C@H](CCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#20. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)CO)O)O</smiles> is a disaccharide consisting of a 2-acetamido-2-deoxy-D-galactose residue and a 2-acetamido-2-deoxy-alpha-D-galactose residue joined by a (1->6) glycosidic bond. It is an amino disaccharide, a glycosylgalactose derivative and a member of acetamides. It derives from a N-acetyl-alpha-D-galactosamine and a N-acetyl-D-galactosamine.
The molecule <smiles>COC1=CC2=C(C=C1)NC(=C2)C(=O)O</smiles> is an indolecarboxylic acid that is indole-2-carboxylic acid carrying an additional methoxy substituent at position 5. It has a role as a plant metabolite, a hypoglycemic agent and an EC 1.8.1.4 (dihydrolipoyl dehydrogenase) inhibitor. It is an indolecarboxylic acid and an aromatic ether.
The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N/C=N\\[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)C(=O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide.
The molecule <smiles>CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O</smiles> is trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>O1[C@](C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C5)C=C3O)[H]</smiles> is Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9S,10S)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-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]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(S(O)(=O)=O)[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1</smiles> is A steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3. It has the role of human metabolite. Its functional parent is cholesterol. It is a conjugate acid of cholesterol sulfate(1-). It is also related to or classified as steroid sulfate.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@@H]1[C@H](C/C=C\CCCC(O)=O)O1</smiles> is an 8,9-EET in which the epoxy moiety has 8S,9R-configuration. It has the role of vasoconstrictor agent. It has the role of rat metabolite. It is a conjugate acid of (8S,9R)-EET(1-). It is also related to or classified as 8,9-EET .
The molecule <smiles>Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[nH]c(=O)[nH]c1=O</smiles> is 5-O-Phosphono-D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminopyrimidine-2,4(1H,3H)-dione. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 5-amino-6-(5-phosphoribitylamino)uracil(2-). It is also related to or classified as alditol 5-phosphate, aminouracil, ribitol phosphate.
The molecule <smiles>O([C@H]1[C@H]([C@H]([C@@H]([C@](O1)([C@@H](CO)O)[H])O)O)O)P(OP(OC[C@H]2O[C@@H](N3C(NC(=O)C=C3)=O)[C@@H]([C@@H]2O)O)(=O)[O-])(=O)[O-]</smiles> is dianion of UDP-D-glycero-beta-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C1=CC2=CC(=CN=C2C(=C1)SSC3=CC=CC4=CC(=CN=C43)/C(=N/CCC5=NC=CS5)/O)/C(=N/CCC6=NC=CS6)/O</smiles> is capzimin dimer. It has the role of proteasome inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](CCC(=O)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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#1-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[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)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/24:0). It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
The molecule <smiles>C(CN(CCN)/[N+](=N/O)/[O-])N</smiles> is a nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two 2-aminoethyl groups, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It has a role as a nitric oxide donor. It is a tertiary amino compound and a nitroso compound. It derives from a hydride of a triazane.
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\O)/C3=CC=C(C=C3)O</smiles> is conjugate base of nocardicin E. It is a conjugate base of a nocardicin E. It is a conjugate acid of a nocardicin E(2-).
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is an androstanoid that is androstane substituted by oxo groups at positions 3 and 17. It has the role of human metabolite. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3-oxo steroid . It is also related to or classified as androstanoid.
The molecule <smiles>Nc1cnn(C(=O)C(\O)=C\C=C\C(O)=O)c(=O)c1Cl</smiles> is 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one. Its functional parent is muconic acid. It is a conjugate acid of 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-).  It is also related to or classified as organochlorine compound . It is also related to or classified as pyridazinone.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F</smiles> is N-[(5S,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl.C[C@H](c1c[nH]cn1)c1cccc(C)c1C</smiles> is dexmedetomidine hydrochloride. It has the role of sedative. It is also related to or classified as medetomidine hydrochloride .
The molecule <smiles>O(S([O-])(=O)=O)[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of cholesterol sulfate; major species at pH 7.3. It is also related to or classified as cholestane conjugate, steroid sulfate oxoanion.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)c1ccccc1)C(O)=O</smiles> is A penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side-chain. It has the role of antibacterial drug. It is a conjugate acid of carbenicillin(2-).  It is also related to or classified as penicillin . It is also related to or classified as penicillin allergen.
The molecule <smiles>C[C@H](CCC(=O)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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#1. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC(=O)C(=O)OC</smiles> is a diester, a methyl ester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an oxalic acid.
The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C=C/C(C/C=C\\CCCCCC(=O)O)OO)OO</smiles> is a docosanoid that is (7Z,11Z,13Z,15E,19Z)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoate.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3[O-])O</smiles> is a phenolate anion that is the conjugate base of emodin, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a laxative, a tyrosine kinase inhibitor and a plant metabolite. It is a conjugate base of an emodin.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(O)C=C4)COC(=O)C</smiles> is Daidzein 6''-O-acetate. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O</smiles> is the D-enantiomer of dopachrome. It is a conjugate acid of D-dopachrome(1-). It is also related to or classified as dopachrome .
The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@](C[C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)(C(=O)OC)O)[H]</smiles> is the conjugate acid of deacetoxyvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of deacetoxyvindoline. It is also related to or classified as vinca alkaloid cation.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCC/C=C\C/C=C\C\C=C/C=C/C(CCCCC)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-oxo-ETE. It has the role of human xenobiotic metabolite. Its functional parent is 15-oxo-ETE. It is a conjugate acid of 15-oxo-ETE-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA .  It is also related to or classified as enone . It is also related to or classified as unsaturated fatty acyl-CoA, oxo-fatty acyl-CoA.