mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O</smiles> is A C13 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. Its functional parent is tridecanoic acid. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid, deuterated fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=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-) arising from deprotonation of the phosphate and diphosphate functions of nonadecanoyl-CoA. It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCC\C=C/CCCCCCCCCC(=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 octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-octadecenoyl-CoA. It is also related to or classified as octadecenoyl-CoA(4-) . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-) .
The molecule <smiles>[H]C(CCCC)=C([H])CCCCCCCCC(O)=O</smiles> is A pentadecenoic acid having its double bond in the 10-position. It is also related to or classified as pentadecenoic acid.
The molecule <smiles>C([C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1)=O)=O)(=O)[H]</smiles> is A tripeptide that is L-leucyl-L-leucyl-L-leucine in which the C-terminal carboxy group has been reduced to the corresponding aldehyde and the N-terminal amino group is protected as its benzyloxycarbonyl derivative. It has the role of proteasome inhibitor.   It is also related to or classified as tripeptide . It is also related to or classified as amino aldehyde, carbamate ester.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> is A flavone C-glycoside that is  apigenin attached to a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residues at positions 6 and 8 respectively via C-glycosidic linkage. It has the role of plant metabolite. Its functional parent is apigenin. It is also related to or classified as dihydroxyflavone, flavone C-glycoside.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCCCCCC(O)=O</smiles> is A docosadienoic acid having two cis-double bonds at position 13 and 16 respectively. It has the role of metabolite. It is a conjugate acid of (13Z,16Z)-docosadienoate. It is also related to or classified as docosadienoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@@H](O)c1ccccc1</smiles> is an N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide in which both stereocentres have S configuration. It is also related to or classified as N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide .
The molecule <smiles>CCCCCCCCCCC\C=C/CCCCC(=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 octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6E)-octadecenoyl-CoA. It is also related to or classified as octadecenoyl-CoA(4-) .
The molecule <smiles>COC(=O)CCC(O)=O</smiles> is A dicarboxylic acid monoester that is succinic acid in which one of the carboxy groups has been converted to its methyl ester. It is also related to or classified as hemisuccinate, dicarboxylic acid monoester.
The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H]1O</smiles> is A ketohexose monophosphate that is 3-dehydro-D-glucose having the monophosphate group located at position 6. Its functional parent is D-glucopyranose. It is a conjugate acid of 3-dehydro-D-glucose-6-phosphate(2-). It is also related to or classified as ketohexose monophosphate.
The molecule <smiles>COS([O-])(=O)=O.CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> is neostigmine methyl sulfate. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It is also related to or classified as arylammonium sulfate salt.
The molecule <smiles>CNCCc1ccc(OC)cc1</smiles> is A secondary amino compound that is tyramine in which the hydrogen of the phenolic hydroxy group has been replaced by a methyl group. It has the role of metabolite. Its functional parent is tyramine. Its functional parent is N-methyltyramine. Its functional parent is 4-methoxyphenylethylamine. It is also related to or classified as aromatic ether, secondary amino compound.
The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A single-strand DNA oligonucleotide consisting of a thymidine residue phospho-linked 3'->5' to a deoxycytidine residue (PDB entry: 2OK0). It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O</smiles> is A single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G. (PDB entry: 3VW3). It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as myristoyl and oleoyl respectively; major species at pH 7.3. It is also related to or classified as phosphatidylglycerol 32:1(1-) . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(O)c1ccccc1</smiles> is A fatty amide resulting from the formal condensation of palmitic acid with the primary amino group of 2-amino-3-(morpholin-4-yl)-1-phenylpropan-1-ol.   It is also related to or classified as secondary alcohol . It is also related to or classified as benzyl alcohols, fatty amide, morpholines, tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC</smiles> is A phosphatidylinositol 28:0 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl (hexadecanoyl) and lauroyl (dodecanoyl) respectively. It is also related to or classified as 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) . It is also related to or classified as phosphatidylinositol 28:0(1-) .
The molecule <smiles>CC(O)C(N)=O</smiles> is A monocarboxylic acid amide that is lactic acid in which the carboxylic acid group has been converted to the corresponding carboxamide. Its functional parent is rac-lactic acid. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as secondary alcohol .
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is an oligonucleotide comprised of five thymidine residues connected via 3'->5' phosphodiester linkages. It is also related to or classified as oligonucleotide .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as oleoyl. It has the role of human metabolite. Its functional parent is oleic acid. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>COc1ccc(cc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1O</smiles> is A trimethoxyflavone that is quercetagetin methylated at positions 4', 6 and 7. Its functional parent is quercetagetin.   It is also related to or classified as flavonols . It is also related to or classified as trihydroxyflavone, trimethoxyflavone.
The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O</smiles> is A single-stranded DNA oligonucleotide comprised of two deoxyadenosine, six deoxycytidine, four thymidine and five deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence d[CGAGCTGCCTTCAGTCG]. It can exist as a hairpin structure in several different conformations. It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as oleoyl. It is also related to or classified as phosphatidylglycerol 36:2(1-) . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) .
The molecule <smiles>[H][C@@]12CCC3=C(O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> is A 17-oxo steroid that is androst-4-ene-3,17-dione in which the hydrogen at position 4 is replaced by a hydroxy group. Formestane was the first selective, type I steroidal aromatase inhibitor, suppressing oestrogen production from anabolic steroids or prohormones. It was formerly used in the treatment of oestrogen-receptor positive breast cancer in post-meopausal women. As it has poor oral bioavailability, it had to be administered by (fortnightly) intramuscular injection. It fell out of use with the subsequent development of cheaper, orally active aromatase inhibitors. Formestane is listed by the World Anti-Doping Agency as a substance prohibited from use by athletes. It has the role of antineoplastic agent. It has the role of EC 1.14.14.14 (aromatase) inhibitor. It is also related to or classified as 17-oxo steroid . It is also related to or classified as enol .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as hydroxy steroid.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and arachidonoyl respectively. Its functional parent is arachidonic acid. Its functional parent is oleic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>Cc1ncc(n1CC(O)CCl)[N+]([O-])=O</smiles> is A C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-hydroxypropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has the role of antiamoebic agent. It has the role of antiinfective agent. It has the role of antiprotozoal drug. It has the role of antibacterial drug. It has the role of antitrichomonal drug. It has the role of epitope.  It is also related to or classified as secondary alcohol .  It is also related to or classified as organochlorine compound . It is also related to or classified as imidazoles, C-nitro compound.
The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F</smiles> is A pyrimidine 2'-deoxyribonucleoside compound having 5-trifluoromethyluracil as the nucleobase. An antiviral drug used mainly in the treatment of primary keratoconjunctivitis and recurrent epithelial keratitis. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of antiviral drug. It has the role of EC 2.1.1.45 (thymidylate synthase) inhibitor.  It is also related to or classified as organofluorine compound . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside, nucleoside analogue.
The molecule <smiles>COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O</smiles> is A trimethoxyflavone that is quercetagetin methylated at position 6. It has the role of antioxidant. It has the role of metabolite. It has the role of analgesic. It has the role of lipoxygenase inhibitor. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. Its functional parent is quercetagetin. It is also related to or classified as monomethoxyflavone .  It is also related to or classified as flavonols . It is also related to or classified as pentahydroxyflavone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A N-acyl-beta-D-galactosylsphingosine in which the acyl group is tetracosananoyl. It has the role of mouse metabolite. Its functional parent is tetracosanoic acid. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>OCCSCCO</smiles> is A diol that is pentane-1,5-diol in which the methylene group at position 3 is replaced by a sulfur atom. It has the role of antioxidant. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of solvent. Its functional parent is mercaptoethanol.  It is also related to or classified as diol . It is also related to or classified as aliphatic sulfide.
The molecule <smiles>Cc1cn2[C@H]3C[C@H](OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4ccc(N)nc4=O)n4cnc5c(N)ncnc45)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c(N)ncnc45)[C@@H](COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO)n4cnc5c4nc(N)[nH]c5=O)n4ccc(N)nc4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c(N)ncnc45)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c(N)ncnc45)N4[C@@H](c1nc2=O)[C@@](C)(O)C(=O)NC4=O)O3</smiles> is A single-strand DNA oligonucleotide comprised of four deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-A-G-T-G-A-T-T-A-T-G-G-A-C-G-G, with a (6-4) lesion at the central two thymidine residues (PDB entry: 3VW3). It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>OO.NC(N)=O</smiles> is A mixture obtained by combining equimolar amounts of hydrogen peroxide and urea. It has the role of reagent. It has the role of disinfectant. It has the role of oxidising agent. It is also related to or classified as mixture.
The molecule <smiles>CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1</smiles> is A member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has the role of genotoxin. It has the role of antifungal agrochemical. Its functional parent is sulfamide. It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as phenylsulfamide fungicide, sulfamides.
The molecule <smiles>CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@H](C(O)=O)[C@@](O)(C(O)=O)[C@@]1(O2)C(O)=O</smiles> is A polyketide isolated from fungi that is a potent inhibitor of fungal and mammalian squalene synthase. It has the role of EC 2.5.1.21 (squalene synthase) inhibitor. It has the role of fungal metabolite. It is also related to or classified as polyketide . 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 tricarboxylic acid, oxabicycloalkane, cyclic ketal.
The molecule <smiles>[C@]12([C@@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H]</smiles> is A cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aR-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It is an aphid sex pheromone and cat attractant, and exhibits antibacterial, antifungal, and analgesic properties. It has the role of insect attractant. It has the role of pheromone. It has the role of antibacterial agent. It has the role of analgesic. It has the role of antifungal agent. It has the role of insect repellent. It has the role of plant metabolite. It is also related to or classified as cyclopentapyran, iridoid monoterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the substituent on the ceramide nitrogen is hexacosanoyl. It is also related to or classified as alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide .
The molecule <smiles>[C@]12([C@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H]</smiles> is A cyclopentapyran that is (4aS,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It exhibits potent repellant activity against house dust mites and mosquitoes. It has the role of antibacterial agent. It has the role of antifungal agent. It has the role of insect repellent. It has the role of plant metabolite. It is also related to or classified as cyclopentapyran, iridoid monoterpenoid.
The molecule <smiles>Cc1cn([C@H]2C[C@@H]3OP(O)(=O)OC[C@H]3O2)c(=O)[nH]c1=O</smiles> is A 3',5'-cyclic pyrimidine nucleotide derived from thymidine monophosphate. It has the role of human metabolite. It is also related to or classified as 3',5'-cyclic pyrimidine nucleotide.
The molecule <smiles>[Tl+].CC([O-])=O</smiles> is an acetate salt comprising equal numbers of acetate and thallium ions. It has the role of neurotoxin. It has the role of apoptosis inducer. It is also related to or classified as thallium molecular entity, acetate salt.
The molecule <smiles>COc1cc(ccc1-[n+]1nc(nn1-c1ccccc1)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1</smiles> is an organic cation that is the cationic component of tetrazolium blue. It is also related to or classified as organic cation.
The molecule <smiles>[Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1cccc2ccccc12</smiles> is an organic chloride salt having tetrazolium violet(1+) as the counterion. It has the role of antineoplastic agent. It has the role of dye. It has the role of apoptosis inducer. It is also related to or classified as organic chloride salt.
The molecule <smiles>c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1cccc2ccccc12</smiles> is an organic cation that is the cationic component of tetrazolium violet. It is also related to or classified as organic cation.
The molecule <smiles>[Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccccc1)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1</smiles> is an organic chloride salt having tetrazolium blue(1+) as the counterion. It has the role of dye. It is also related to or classified as organic chloride salt.
The molecule <smiles>Oc1cc(O)cc(c1)C(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3,5-dihydroxyphenylglyoxylic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1</smiles> is A gallotannin obtained by acylation of the five hydroxy groups of D-glucose by 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid (a gallic acid dimer). It has the role of geroprotector. It has the role of metabolite. It has the role of carcinogenic agent. Its functional parent is gallic acid.  It is also related to or classified as D-glucoside . It is also related to or classified as gallotannin, monosaccharide derivative.
The molecule <smiles>O.O.[Na+].[Na+].[O-][Mo]([O-])(=O)=O</smiles> is A hydrate that is the dihydrate form of sodium molybdate. It has the role of poison. It is also related to or classified as hydrate, inorganic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and acetyl respectively. It has the role of platelet-activating factor receptor agonist. Its functional parent is acetic acid. Its functional parent is hexadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CN(C)C1CSSC1</smiles> is toxin isolated from marine segmented worm, Lumbriconereis heterodopa. It is also the active insecticide of the proinsecticide thiocyclam. It has the role of insecticide. It has the role of toxin. It is also related to or classified as dithiolanes.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O</smiles> is A cardenolide glycoside that is digitoxigenin in which the hydroxy goup at position 3 has been converted to its (6-deoxy-3-O-methyl-alpha-L-glucopyranoside derivative. Found in the seeds of Cerbera odollamand in Thevetia ahouia and Thevitia neriifolia. It has the role of toxin. It has the role of cardiotonic drug. It has the role of neuroprotective agent. Its functional parent is digitoxigenin. It is also related to or classified as cardenolide glycoside.