mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)NC(=O)C)NC(=O)C)O</smiles> is a linear amino tetrasaccharide consisting of two N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosamine disaccharide units linked (1->3). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside triphosphate analogue that is guanosine substituted at position 5' by a (beta,gamma-methylene)triphosphate group. It is a conjugate acid of guanosine 5'-[beta,gamma-methylene]triphosphate(4-). It is also related to or classified as nucleoside triphosphate analogue.
The molecule <smiles>C1CC2C3=C(C(=C(C=C3OC2(C(=O)NC1)N4CCOCC4)Br)O)Br</smiles> is 6,8-dibromo-7-hydroxy-10a-(4-morpholinyl)-3,4,5,5a-tetrahydro-2H-benzofuro[2,3-c]azepin-1-one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)(O)C(O)CCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A  tetracyclic triterpenoid that is dammar-20-ene substituted by hydroxy groups at positions 24 and 25 and an oxo group at position 3. It has been isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CCOC(=O)C(=NNC1=C(C=CC(=C1)Cl)OC)C#N</smiles> is 2-[(5-chloro-2-methoxyphenyl)hydrazinylidene]-2-cyanoacetic acid ethyl ester. It is also related to or classified as substituted aniline, methoxybenzenes.
The molecule <smiles>CC1=CC(=C(N1CCOC)C)C(=O)COC(=O)C2=CC=C(O2)Br</smiles> is 5-bromo-2-furancarboxylic acid [2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>[H]O[Mo](=O)(=O)O[Mo]([O-])(=O)=O</smiles> is A monovalent inorganic anion that consists of dimolybdic acid where one of the two OH groups has been deprotonated. It is a conjugate acid of dimolybdate(2-). It is also related to or classified as molybdenum oxoanion, monovalent inorganic anion.
The molecule <smiles>CSC(=O)[C@@H](COP(=O)(O)O)O</smiles> is the methyl thiolester of 3-phospho-1-thio-D-glyceric acid. It is a carbohydrate acid ester, an aldonate ester phosphate and a thioester. It is a conjugate acid of a S-methyl 3-O-phosphonato-1-thio-D-glycerate(2-).
The molecule <smiles>OC(=O)COc1cc(Cl)c(Cl)cc1Cl</smiles> is A chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2, 4 and 5 are substituted by chlorines. It has the role of defoliant. It has the role of synthetic auxin. It has the role of phenoxy herbicide. It is a conjugate acid of (2,4,5-trichlorophenoxy)acetate.  It is also related to or classified as trichlorobenzene . It is also related to or classified as chlorophenoxyacetic acid.
The molecule <smiles>N1=C2C(=CC3=C1C=4C(C=C3)=CC=CC4)C=CC=5C2=CC=CC5</smiles> is Dibenz[c,h]acridine. It is also related to or classified as organonitrogen heterocyclic compound, polycyclic heteroarene.
The molecule <smiles>CC(=C)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid that is dammer-25-ene substituted by hydroxy groups at positions 20 and 24 and an oxo group at position 3 (the 24S-stereoisomer). It has been isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>[H]C(=O)c1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O</smiles> is A doubly-charged cyclic tetrapyrrole anion obtained by deprotonation of the two pyrrole NH groups of cytoporphyrin. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>CCCCCC(/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is an HPODE (hydroperoxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroperoxy group is at position 13. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 13-HPODE(1-).
The molecule <smiles>OC(CCCCCCCCCCCC)CCC(O)=O</smiles> is 4-hydroxy palmitic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O)C1(C)C</smiles> is A tetracyclic triterpenoid isolated from Aglaia abbreviata. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol .   It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid, oxolanes.
The molecule <smiles>OC[C@H]1OCC(=O)C([O-])=C1</smiles> is conjugate base of ascopyrone M. It is also related to or classified as organic anion.
The molecule <smiles>CCCCC[C@H]1C[C@@H]2CCC[C@H](O2)C[C@H](C[C@@H]3C[C@H](C[C@@H](O3)CC(=O)O1)OC(=O)/C=C\\CCC4=COC(=N4)/C=C\\CNC(=O)OC)OC</smiles> is a synthetic macrolide that is an analogue of the marine metabolite leucascandrolide A that exhibits comparable antiproliferative properties. It has a role as an antifungal agent. It is a member of 1,3-oxazoles, a carbamate ester, an enoate ester, a macrolide, an organic heterotricyclic compound, a polycyclic ether and a semisynthetic derivative.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CC=CCC=CCC=CCC=CCC=CCC</smiles> is (3E,5Z,8Z,11Z,14Z,17Z)-icosahexaenoyl-CoA(4-). Its functional parent is (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as (3E,5Z)-dienoyl-CoA(4-) .
The molecule <smiles>[Fe+3]</smiles> is an iron cation and a monoatomic trication. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor.
The molecule <smiles>OC(CCCCCCCCCC(O)=O)CCCCC</smiles> is 11-hydroxy palmitic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C12=CC=CC=C1NC(=C2)C(=O)N[C@@H](CC3CCCCC3)C(N[C@H](C(=O)[H])C[C@H]4C(NCC4)=O)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-cyclohexyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.53 muM). It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as aldehyde . It is also related to or classified as oligopeptide .  It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as indolecarboxamide.
The molecule <smiles>CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid isolated from Aglaia abbreviata. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as tetracyclic triterpenoid, oxolanes.
The molecule <smiles>[H]\C(C)=C\C([O-])=O</smiles> is A but-2-enoate having a cis- double bond at C-2. It is also related to or classified as but-2-enoate .  It is also related to or classified as short-chain fatty acid anion . It is also related to or classified as unsaturated fatty acid anion.
The molecule <smiles>[H]O[Mo](=O)(=O)O[Mo](=O)(=O)O[H]</smiles> is dimolybdic acid. It is a conjugate acid of hydrogen dimolybdate. It is also related to or classified as molybdenum oxoacid.
The molecule <smiles>C1=NNN=N1</smiles> is a tetrazole tautomer where the proton is located on the 1st position. It is a tetrazole and a one-carbon compound. It is a tautomer of a 2H-tetrazole and a 5H-tetrazole.
The molecule <smiles>O1[C@@]2([C@]3([C@@]4(NC(=N[C@H]3O)N)C(O)[C@](O[C@]1(O)[C@H]4O)([C@]2(O)C)[H])[H])[H]</smiles> is 11-Deoxytetrodotoxin. It is also related to or classified as organic heteromonocyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>CC1=C(SC2=NC=NC(=C12)NCC3COC4=CC=CC=C4O3)C</smiles> is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5,6-dimethyl-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine . It is also related to or classified as benzodioxine.
The molecule <smiles>CC(C)(O)[C@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid isolated from Aglaia abbreviata. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as tetracyclic triterpenoid, oxolanes, cyclic terpene ketone.
The molecule <smiles>CCCCCC(OO)=CC\C=C/CCCCCCCC(O)=O</smiles> is 13-hydroperoxylinoleic acid. Its functional parent is linoleic acid. It is also related to or classified as hydroperoxy polyunsaturated fatty acid .
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9Z)-hexadecenoyl (palmitoleoyl). It derives from a palmitoleic acid. It is a tautomer of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>O1C(O)C=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1=O</smiles> is 3-Hydroxy-4-(4-hydroxyphenyl)-1H,3H-naphtho[1,8-cd]pyran-1-one. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@]2(C)CCC(=O)O2)C1(C)C</smiles> is A tetracyclic triterpenoid isolated from Aglaia abbreviata. It has the role of plant metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>OC[C@@H]1CC(=O)C([O-])=CO1</smiles> is conjugate base of ascopyrone P. It is also related to or classified as organic anion.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])(C)C(=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A12. It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A12.
The molecule <smiles>O(C(=O)CCCCCCCCCCCCC(CC)C)C</smiles> is Methyl 14-methyl-8-hexadecenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C[C@]1(CCC(=O)O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid isolated from the stems of  Aglaia abbreviata. 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 gamma-lactone . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)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)O)O)O)O</smiles> is a mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It derives from a beta-D-Manp-(1->2)-beta-D-Manp and an alpha-D-Manp-(1->3)-beta-D-Manp.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA.
The molecule <smiles>OC(=O)C(CCCCCCCCCCCCCCC)C</smiles> is lambda isostearic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)NC(=O)C)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O</smiles> is A branched amino hexasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine linear pentasaccharide carries at the galactose residue proximal to the reducing end a second alpha-L-fucosyl residue via a (1->2) linkage. It is also related to or classified as amino sugar, amino hexasaccharide.
The molecule <smiles>C[C@]1(CCC(=O)O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite.   It is also related to or classified as gamma-lactone . It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>C(C(COP(=O)(O)O)O)O</smiles> is a glycerol monophosphate having the phosphate group located at position 1. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of a glycerol 1-phosphate(2-).
The molecule <smiles>CC[C@@]1(C[C@@H]2C[C@@](C3=C(CC[NH+](C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CC[NH+]9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.[O-]S(=O)(=O)[O-]</smiles> is an organic sulfate salt containing equimolar amounts of vincristine(2+) and sulfate. Used for the treatment of a variety of cancers. It has a role as an antineoplastic agent. It contains a vincristine(2+).
The molecule <smiles>O(C(=O)CCCCCC\C=C\CCCCC(CC)C)C</smiles> is formyl 14-methyl-8E-hexadecenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@](C)(O)C\C=C\C(C)(C)OO)C1(C)C</smiles> is A tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol .  It is also related to or classified as peroxol . It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3</smiles> is a butenolide that is furan-2(5H)-one substituted by a phenyl group at position 3 and by a p-(methylsulfonyl)phenyl group at position 4. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke. It has a role as a cyclooxygenase 2 inhibitor, a non-steroidal anti-inflammatory drug and an analgesic. It is a sulfone and a butenolide.
The molecule <smiles>[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1</smiles> is the anhydrous form of the calcium salt of fenprofen. The dihydrate form is used as a non-steroidal anti-inflammatory drug for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It is also related to or classified as calcium salt.
The molecule <smiles>O(C(=O)CCCCCC/C=C\CCCCC(CC)C)C</smiles> is formyl 14-methyl-8Z-hexadecenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(C)(O)\C=C\CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(C)O</smiles> is A dicarboxylic acid that is protoporphyrin in which the vinyl groups at positions 7 and 12 are replaced by 1-hydroxyethyl groups. It has the role of photosensitizing agent. Its functional parent is protoporphyrin. It is also related to or classified as protoporphyrins, dicarboxylic acid.
The molecule <smiles>[H]O[W]([O-])(=O)=O</smiles> is A monovalent inorganic anion that consists of tungstic acid where one of the two OH groups has been deprotonated. It is a conjugate acid of tungstate. It is also related to or classified as tungsten oxoanion, monovalent inorganic anion.
The molecule <smiles>CC/C=C\\CCOC(=O)OC</smiles> is a carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a (Z)-hex-3-en-1-yl group. It has a floral scent and is used in the production of fruit or vegetable-like flavour additives. It has a role as a flavouring agent. It is a carbonate ester and an olefinic compound. It derives from a (Z)-hex-3-en-1-ol.
The molecule <smiles>O(C(=O)CCCCCCC)C1=CC=C(C=C1)C</smiles> is 4-Methylphenyl octanoate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C)[C@]1(C)CC=CC(C)(C)O1</smiles> is A tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite. It is also related to or classified as pyrans, tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>[H]O[W](=O)(=O)O[H]</smiles> is tungstic acid. It is a conjugate acid of hydrogentungstate. It is also related to or classified as tungsten coordination entity.
The molecule <smiles>[O-][Mo](=O)(=O)O[Mo]([O-])(=O)=O</smiles> is A divalent inorganic anion obtained by removal of both protons from dimolybdic acid. It is also related to or classified as molybdenum oxoanion, divalent inorganic anion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is the (Z)-stereoisomer of cholesteryl octadec-9-enoate. It has a role as a mouse metabolite. It derives from an oleic acid.
The molecule <smiles>O=C(CCCCCCCCC(O)=O)CCCCCC</smiles> is 10-keto palmitic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CC(=O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. 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 tetracyclic triterpenoid, methyl ketone.
The molecule <smiles>CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O</smiles> is (3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is a member of pyridines, a dihydroxy monocarboxylic acid and a statin (synthetic). It is a conjugate acid of a cerivastatin(1-).
The molecule <smiles>CC1=CC(=NC(=N1)N(CC(=O)N2CCC(CC2)C(=O)N)C#N)C</smiles> is 1-[2-[cyano-(4,6-dimethyl-2-pyrimidinyl)amino]-1-oxoethyl]-4-piperidinecarboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]\C(C)=C\C(O)=O</smiles> is A but-2-enoic acid having a cis- double bond at C-2. It is a conjugate acid of isocrotonate. It is also related to or classified as 2-butenoic acid .
The molecule <smiles>C[C@@H]1CC[C@@H]([C@@]2([C@@H]1[C@H]3[C@H](C3(C)C)CC2)C)O</smiles> is a carbotricyclic compound that consists of decahydro-1H-1H-cyclopropa[a]naphthalene bearing four methyl substituents at position 1, 1, 3a and 7 as well as a hydroxy substituent at position 4 (the (1aR,3aS,4S,7R,7aS,7bR)-diastereomer). It is a sesquiterpenoid, a carbotricyclic compound and a secondary alcohol.
The molecule <smiles>O(C(=O)CCCCC\C=C\CCCCCCCC)C</smiles> is formyl 7E-hexadecenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@]2(C)OC(=O)C=C2)C1(C)C</smiles> is A  tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite.  It is also related to or classified as acetate ester . It is also related to or classified as butenolide . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>CC1CCN(CC1)C2=C3C(=CSC3=NC(=N2)C4=CN=CC=C4)C5=CC=CC=C5</smiles> is 4-(4-methyl-1-piperidinyl)-5-phenyl-2-(3-pyridinyl)thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>[H]C12CCC3CCCCC3(C)C2([H])CCC4(C(=CC(O)(OS(=O)(=O)O)OS(=O)(=O)O)CCC14[H])C</smiles> is A pregnenetriol that is sulphated at 2 of the 3 hydroxy positions at position 22. It is also related to or classified as steroid sulfate.
The molecule <smiles>C1C(O1)COC2=CC3=C(C=C2)C(=C4C=CC(=O)C=C4O3)C5=CC=CC=C5C(=O)OCC6CO6</smiles> is an epoxide fluorescent probe for use in in vivo visualization of hydrogen sulfide. The probe employs a fluorescein as a fluorophore, and is equipped with an operating epoxide unit. FEPO functions via epoxide ring opening via nucleophilic attack by H2S. It has a role as a fluorescent probe. It is an epoxide, a benzoate ester, an aromatic ether and a xanthene dye. It derives from a fluorescein.
The molecule <smiles>O(C(=O)CCCCCC/C=C\CCCCCCC)C</smiles> is formyl 8Z-hexadecenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C[C@@]1(OC(=O)C=C1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A  tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has the role of plant metabolite.   It is also related to or classified as butenolide . It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CCN1C2=CC=CC=C2C3(C1=O)C(C(=O)C(=O)N3CCCN4CCOCC4)C(=O)C5=CC6=CC=CC=C6O5</smiles> is 4'-(1-benzofuran-2-carbonyl)-1-ethyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]([C@@H](CC(=O)C(=O)[O-])O)O</smiles> is a carbohydrate acid anion and conjugate base of 2-dehydro-3-deoxy-D-fuconic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-fuconic acid.
The molecule <smiles>COc1cc(Cl)c(OC)cc1Cl</smiles> is A dimethoxybenzene that is p-dimethoxybenzene which is substituted by chlorines at positions 2 and 5. A fungicide formerly used as a seed treatment, it is not approved for use in the European Union. It has the role of antifungal agrochemical. It is also related to or classified as dichlorobenzene . It is also related to or classified as dimethoxybenzene, aromatic fungicide.