mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at position 4 by a p-phenoxyanilino group and at positions 6 and 7 by methoxy groups. It is a  potent, competitive dual site (both the ATP- and peptide-binding) Src kinase inhibitor. Src Inhibitor-1 is one of the 'gold standards' for Src kinase inhibition that has been shown to use PP1 or PP2 in parallel with Src-I1 to inhbit Src family kinases. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor.   It is also related to or classified as polyether . It is also related to or classified as aromatic ether, quinazolines, secondary amino compound.
The molecule <smiles>CN=C=S</smiles> is an isothiocyanate having a methyl group attached to the nitrogen. It is also the active nematicide of the pronematicide metam-sodium. It has the role of nematicide. It has the role of fumigant. It has the role of lachrymator. It is also related to or classified as isothiocyanate .
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCS([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfinic acid functions of 3-sulfinopropionyl-CoA. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)CO</smiles> is the open chain form of D-manno-heptulose. It is also related to or classified as D-manno-heptulose.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of pppGp(2'->5')A; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and propionyl respectively. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>[H][C@@]1(C)CC[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O</smiles> is A diterpenoid characterized by a 5-8-5 dodecahydrodicyclopenta[a,d]cyclooctene fused-ring system, with a single double bond and one isopropyl, one hydroxy and three methyl substituents. Intermediate in the biosynthetic pathway to the diterpenoid cyclooctatin. Its functional parent is cyclooctatin. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and butanoyl respectively. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as butyrate ester .
The molecule <smiles>C[C@H](CCCC(C)C(=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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of Delta(4)-dafachronoyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC([O-])=O</smiles> is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as anionic phospholipid.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>[NH3+][C@@H](CCC(=O)Nc1ccccc1)C([O-])=O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of N(5)-phenyl-L-glutamine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(C)=CCCC(C)(C=C)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O</smiles> is an organic anion that is the conjugate base of 3-linalylflaviolin, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial xenobiotic metabolite. It is also related to or classified as organic anion.
The molecule <smiles>[H][C@]1(CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O</smiles> is A heterodetic cyclic peptide that is homologous to oxytocin and vasopressin. It is a pituitary hormone that acts as an endocrine regulator for water balance, osmotic homoeostasis and is involved in social and sexual behavior in non-mammalian vertebrates. It has the role of animal metabolite. It is also related to or classified as heterodetic cyclic peptide, peptide hormone.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC([O-])=O</smiles> is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as anionic phospholipid.
The molecule <smiles>OS(O)(=O)=O.NC12CC3CC(CC(C3)C1)C2.NC12CC3CC(CC(C3)C1)C2</smiles> is an alkylammonium sulfate salt obtained by combining amantadine and sulfuric acid in a 2:1 ratio. Used as an antiviral and antiparkinson drug. It has the role of non-narcotic analgesic. It has the role of antiviral drug. It has the role of antiparkinson drug. It has the role of dopaminergic agent. It has the role of NMDA receptor antagonist. It is also related to or classified as alkylammonium sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-(1Z-alk-1-enyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) that is the conjugate base of 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3- phosphoserine(1-), obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(C)=O</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and acetyl respectively; major species at pH 7.3. It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>COc1cc(C)c2ccc(O)c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([O-])=O)n3cnc4c(N)ncnc34)c2c1</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1</smiles> is an ammonium ion resulting from the protonation of the nitrogen of (R)-benproperine. It is a conjugate acid of (R)-benproperine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(C)=O</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-acetyl-sn-glycero-3-phosphate; major species at pH 7.3. Its functional parent is hexadecan-1-ol. Its functional parent is acetate. It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of 2-deoxy-alpha-L-fucosylaclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as zwitterion .
The molecule <smiles>C[C@@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1</smiles> is an ammonium ion resulting from the protonation of the nitrogen of (S)-benproperine. It is a conjugate acid of (S)-benproperine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H+].[Na+].[Na+].[Na+].Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organic sodium salt that is the trisodium salt of guanosine 5'-[beta,gamma-imido]triphosphate. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP([O-])([O-])=O</smiles> is A 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)CNc1[nH]c(=O)[nH]c(=O)c1\N=C\C=O</smiles> is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxoethylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and glyoxal. It has the role of antigen. It is also related to or classified as aminouracil.
The molecule <smiles>CCOC(=O)[C@@H](O)c1ccccc1</smiles> is the  (2S)-enantiomer of ethyl hydroxy(phenyl)acetate. It is also related to or classified as ethyl hydroxy(phenyl)acetate .
The molecule <smiles>CC(=O)\C=C\c1ccccc1</smiles> is the trans-isomer of  benzylideneacetone. It acts as an inhibitor of the enzyme phospholipase A2 (EC 3.1.1.4) of insects like diamond back moth. It has the role of flavouring agent. It has the role of fragrance. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor. It has the role of bacterial metabolite. It is also related to or classified as benzylideneacetone .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCO</smiles> is A long-chain primary fatty alcohol that is henicosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from the aerial parts of Siegesbeckia orientalis and from an Italian bread wheat variety, Pegaso, and its 11 near-isogenic lines. It has the role of plant metabolite.  It is also related to or classified as long-chain primary fatty alcohol . It is also related to or classified as henicosanol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCO</smiles> is A very long-chain primary fatty alcohol that is tricosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from bulbs of Polianthes tuberosa, bran from the Italian bread wheat variety Pegaso and its 11 near-isogenic lines, and from the aerial parts of Centaurea austro-anatolica. It has the role of volatile oil component. It has the role of plant metabolite. It has the role of algal metabolite. It is also related to or classified as very long-chain primary fatty alcohol . It is also related to or classified as tricosanol.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[NH3+]</smiles> is A 1-alkyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkyl group at C-1 is specified as hexadecyl. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>CCOC(=O)[C@H](O)c1ccccc1</smiles> is the (2R)-enantiomer of ethyl hydroxy(phenyl)acetate. It is also related to or classified as ethyl hydroxy(phenyl)acetate .
The molecule <smiles>COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)N1CCC(CC1)N1CCN(C)CC1</smiles> is A member of the class of pyrimidobenzodiazepines that is 5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a 4-[(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-methoxyanilino substituent. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as aromatic amine, aromatic ether, N-alkylpiperazine, N-acylpiperidine, secondary amino compound, pyrimidobenzodiazepine, tertiary amino compound.
The molecule <smiles>CC(C)NCC1CCc2cc(CO)c(cc2N1)[N+]([O-])=O</smiles> is A member of the class of quinolines that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 6, and 7 by (isopropylamino)methyl, hydroxymethyl, and nitro groups, respectively.  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as quinolines, C-nitro compound, secondary amino compound.
The molecule <smiles>CC(C)NC[C@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O</smiles> is A {2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol that has R configuration. It is also related to or classified as {2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol .
The molecule <smiles>CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O</smiles> is A {2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol that has S configuration. It is also related to or classified as {2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is A very long-chain primary fatty alcohol that is pentacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been identified in the roots of Rhodiola imbricata. It has the role of plant metabolite. It is also related to or classified as very long-chain primary fatty alcohol . It is also related to or classified as pentacosanol.
The molecule <smiles>COc1ccc(cc1)-c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A member of the class of flavonols that is kaempferol which is substituted at position 8 by a 3-methylbut-2-en-1-yl group and in which the hydroxy groups at positions 3, 4', and 7 have been converted to the corresponding 6-deoxy-alpha-L-mannopyranoside, methyl ether, and beta-D-glucopyranoside, respectively. A phoshphodiesterase-5 inhibitor, it is obtained from several species of plants in the genus Epimedium and is thought to be the main active ingredient of the Chinese herbal medicine Herba Epimedii (yinyanghuo). It has the role of antioxidant. It has the role of bone density conservation agent. It has the role of EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor. It has the role of phytoestrogen. It is also related to or classified as flavonols . It is also related to or classified as glycosyloxyflavone .
The molecule <smiles>CC(=O)\C=N\c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O</smiles> is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxopropylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and methylglyoxal. It has the role of antigen. It is also related to or classified as aminouracil.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is A long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of hexacosan-1-ol. It is a minor component of barley leaf wax. It has the role of plant metabolite. It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as 2,3-saturated fatty aldehyde .
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of guanosine 5'-[beta,gamma-imido]triphosphate. It is also related to or classified as organophosphate oxoanion, organophosphonate oxoanion.
The molecule <smiles>C[C@@H](O)CCCCCCCCCC([O-])=O</smiles> is an 11-hydroxylaurate obtained by deprotonation of the carboxy group of (11R)-hydroxylauric acid; major species at pH 7.3. It is also related to or classified as 11-hydroxylaurate .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O</smiles> is A long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of octacosan-1-ol. It has the role of plant metabolite. It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as 2,3-saturated fatty aldehyde .
The molecule <smiles>COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1)N1CCOCC1</smiles> is A member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(morpholin-4-yl)phenyl and 2-(methanesulfonylamino)phenyl substituents. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as sulfonamide .  It is also related to or classified as organochlorine compound . It is also related to or classified as aromatic ether, aminopyrimidine, morpholines, secondary amino compound.
The molecule <smiles>N=1C(=NC(=C(C1)Cl)NC=2C(=CC=CC2)S(C(C)C)(=O)=O)NC=3C=C(C(=CC3OC(C)C)C4CCNCC4)C</smiles> is A member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor.   It is also related to or classified as sulfone . It is also related to or classified as organochlorine compound . It is also related to or classified as piperidines, aromatic ether, aminopyrimidine, secondary amino compound.
The molecule <smiles>CCCCCCCCC\C=C/CCCCCCCC(O)=O</smiles> is A monounsaturated fatty acid that is nonadecanoic acid that has been dehydrogenated to introduce a double bond with Z configuration between the carbons at positions 9 and 10. It has been isolated from the spores of reishi mushroom, Ganoderma lucidum, and found to inhibit tumour cell proliferation and induce apoptosis of HL-60 cells. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of fungal metabolite. It is also related to or classified as long-chain fatty acid . It is also related to or classified as monounsaturated fatty acid, straight-chain fatty acid.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCC(O)=O</smiles> is A heptadecenoic acid in which the double bond is located at the 8-9 position and has Z configuration. It is also related to or classified as heptadecenoic acid, straight-chain fatty acid.
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]3O)n3cnc4c(N)ncnc34)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]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)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O</smiles> is A single-stranded DNA oligonucleotide comprised of nine deoxyadenosine, eight thymidine, two deoxycytidine and two deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-A-A-A-T-C-C-T-T-T-T-T-G-G-A-T-T-A-A-A. Synthetic model oligodeoxyribonucleotide ligand. It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC=C</smiles> is an alkene that is pentacosane which has been dehydrogenated to introduce a double bond at the 1-2 position. It has the role of animal metabolite. It is also related to or classified as alkene .
The molecule <smiles>Cc1[nH]cnc1CSCCNc1nc(=O)c(Cc2ccc3OCOc3c2)c[nH]1</smiles> is A 2-aminopyrimidin-4(1H)-one derivative bearing a 1,3-benzodioxol-5-ylmethyl group at the 5-position and with a 4-(5-methyl-(1H)imidazol-4-yl)-3-thiabutyl substituent attached to the 2-amino group. It is a specific histamine H2-receptor antagonist. It has the role of H2-receptor antagonist. It has the role of anti-ulcer drug. It is also related to or classified as imidazoles, benzodioxoles, pyrimidone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC=C</smiles> is an alkene that is nonacosane which has been dehydrogenated to introduce a double bond at the 1-2 position. It is also related to or classified as alkene .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as stearoyl. It is also related to or classified as beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is an N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as stearoyl. It is also related to or classified as N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide .
The molecule <smiles>CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, leucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, isoleucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the vespid wasp, Vespula lewisii and causes degranulation of mast cells. It has the role of antimicrobial agent. It is also related to or classified as peptidyl amide, mastoparans.