mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](N1C(=O)CCC1(O)C(O)=O)C(=O)NCCOC(=O)C[C@](O)(CC(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is citric acid in which the pro-R carboxy group has been esterified with the primary hydroxy group of 2-hydroxy-1-{(2S)-1-[(2-hydroxyethyl)amino]-1-oxopropan-2-yl}-5-oxoproline. It is a siderophore isolated from bacteria closely associated or symbiotic with toxic, bloom-forming dinoflagellates. It has the role of siderophore. It has the role of marine metabolite. Its functional parent is citric acid. It is a conjugate acid of vibrioferrin(3-). It is also related to or classified as N-acyl hemiaminal . It is also related to or classified as tertiary alcohol .  It is also related to or classified as carboxylic ester . It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CN(C)c1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c2n1</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a dimethylamino group. Its functional parent is 3',5'-cyclic AMP. It is also related to or classified as 3',5'-cyclic purine nucleotide, tertiary amino compound, adenyl ribonucleotide.
The molecule <smiles>Nc1[n+]([O-])cnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A 3',5'-cyclic purine nucleotide obtained by oxygenation of the nitrogen at position 1 on the purine fragment of 3',5'-cyclic AMP. Its functional parent is 3',5'-cyclic AMP.  It is also related to or classified as N-oxide . It is also related to or classified as 3',5'-cyclic purine nucleotide, adenyl ribonucleotide.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@@H]%20[C@@H](COP(O)(=O)O[C@@H]%21[C@@H](COP(O)(=O)O[C@@H]%22[C@@H](COP(O)(=O)O[C@@H]%23[C@@H](COP(O)(=O)O[C@@H]%24[C@@H](COP(O)(=O)O[C@@H]%25[C@@H](COP(O)(=O)O[C@@H]%26[C@@H](CO)O[C@H]([C@@H]%26O)n%26ccc(N)nc%26=O)O[C@H]([C@@H]%25O)n%25ccc(=O)[nH]c%25=O)O[C@H]([C@@H]%24O)n%24cnc%25c%24nc(N)[nH]c%25=O)O[C@H]([C@@H]%23O)n%23ccc(N)nc%23=O)O[C@H]([C@@H]%22O)n%22cnc%23c%22nc(N)[nH]c%23=O)O[C@H]([C@@H]%21O)n%21cnc%22c(N)ncnc%21%22)O[C@H]([C@@H]%20O)n%20ccc(=O)[nH]c%20=O)O[C@H]([C@@H]%19O)n%19ccc(=O)[nH]c%19=O)O[C@H]([C@@H]%18O)n%18ccc(=O)[nH]c%18=O)O[C@H]([C@@H]%17O)n%17ccc(=O)[nH]c%17=O)O[C@H]([C@@H]%16O)n%16cnc%17c(N)ncnc%16%17)O[C@H]([C@@H]%15O)n%15cnc%16c(N)ncnc%15%16)O[C@H]([C@@H]%14O)n%14cnc%15c(N)ncnc%14%15)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12cnc%13c(N)ncnc%12%13)O[C@H]([C@@H]%11O)n%11ccc(N)nc%11=O)O[C@H]([C@@H]%10O)n%10ccc(N)nc%10=O)O[C@H]([C@@H]9O)n9ccc(=O)[nH]c9=O)O[C@H]([C@@H]8O)n8cnc9c(N)ncnc89)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4ccc(=O)[nH]c4=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is an RNA fragment comprised of five guanosine, eight adenosine, seven uridine and five cytidine residues connected by 3'->5' phosphodiester linkages in the sequence C-U-G-C-G-A-U-U-U-U-A-A-A-G-A-C-C-U-A-G-A-G-U-A-C. It is also related to or classified as RNA fragment.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](CO)O[C@H]([C@@H]%13O)n%13cnc%14c(N)ncnc%13%14)O[C@H]([C@@H]%12O)n%12cnc%13c%12nc(N)[nH]c%13=O)O[C@H]([C@@H]%11O)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10ccc(N)nc%10=O)O[C@H]([C@@H]9O)n9cnc%10c(N)ncnc9%10)O[C@H]([C@@H]8O)n8cnc9c(N)ncnc89)O[C@H]([C@@H]7O)n7ccc(=O)[nH]c7=O)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(=O)[nH]c3=O)n3ccc(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1</smiles> is an RNA fragment comprised of four guanosine, eleven adenosine, two uridine and five cytidine residues connected by 3'->5' phosphodiester linkages in the sequence A-G-G-C-A-A-U-A-A-A-A-C-A-C-G-A-C-C-W-U-A-A-U-G. It is also related to or classified as RNA fragment.
The molecule <smiles>CO[C@]12[C@H]3N[C@H]3CN1C1=C([C-]2COC(N)=O)C(=O)C(O)=C(C)C1=O</smiles> is an organic anion obtained by removal of the acidic proton from position 8 of 7-demethylmitomycin A. It is a conjugate acid of 7-demethylmitomycin A(2-). It is also related to or classified as organic anion.
The molecule <smiles>NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is carrying a 6-aminohexyl substituent. Its functional parent is 3',5'-cyclic AMP. It is also related to or classified as 3',5'-cyclic purine nucleotide, primary amino compound, secondary amino compound, adenyl ribonucleotide.
The molecule <smiles>Nc1ncnc2n(ccc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A nucleoside 3',5'-cyclic phosphate that is cAMP in which the nitrogen atom at position 7 on the purine fragment is replaced by a methine (C-H) group. Its functional parent is tubercidin. It is also related to or classified as nucleoside 3',5'-cyclic phosphate . It is also related to or classified as ribonucleotide, N-glycosylpyrrolopyrimidine.
The molecule <smiles>Nc1ncnc2n(nnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A nucleoside 3',5'-cyclic phosphate that is cAMP in which the methine (C-H) group at position 8 on the purine fragment is replaced by nitrogen. Its functional parent is 8-azaguanine. It is also related to or classified as nucleoside 3',5'-cyclic phosphate . It is also related to or classified as triazolopyrimidines.
The molecule <smiles>Nc1ncnc2n(ncc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A nucleoside 3',5'-cyclic phosphate that is cAMP in which the aza methine (C-H) group at positions 7 and 8 on the purine fragment are transposed. It is also related to or classified as nucleoside 3',5'-cyclic phosphate . It is also related to or classified as pyrazolopyrimidine.
The molecule <smiles>Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Cl)cc12</smiles> is A nucleoside 3',5'-cyclic phosphate that is 7-deaza-cAMP substituted at position 8 by a chloro group. Its functional parent is tubercidin. It is also related to or classified as nucleoside 3',5'-cyclic phosphate .  It is also related to or classified as organochlorine compound . It is also related to or classified as ribonucleotide, N-glycosylpyrrolopyrimidine.
The molecule <smiles>CO[C@]12[C@H]3N[C@H]3CN1C1=C([C-]2COC(N)=O)C(=O)C([O-])=C(C)C1=O</smiles> is A phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is an all-trans-polyprenyl diphosphate(3-) arising from deprotonation of the diphosphate OH groups of all-trans-tridecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as all-trans-polyprenyl diphosphate(3-).
The molecule <smiles>NCCCCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. Its functional parent is 3',5'-cyclic AMP. It is also related to or classified as 3',5'-cyclic purine nucleotide, aryl sulfide, primary amino compound, adenyl ribonucleotide.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is an all-trans-polyprenyl diphosphate composed from twelve isoprenyl units. It has the role of human metabolite. It is a conjugate acid of all-trans-dodecaprenyl diphosphate(3-). It is also related to or classified as all-trans-polyprenyl diphosphate.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is an all-trans-polyprenyl diphosphate(3-) arising from deprotonation of the diphosphate OH groups of all-trans-dodecaprenyl diphosphate; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as all-trans-polyprenyl diphosphate(3-).
The molecule <smiles>Cl.CC(CN1c2ccccc2Sc2ccccc12)N(C)C</smiles> is the hydrochloride salt of promethazine. It has the role of anticoronaviral agent. It has the role of geroprotector. It has the role of sedative. It has the role of local anaesthetic. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent. It has the role of antiemetic. It has the role of antipruritic drug. It is also related to or classified as hydrochloride.
The molecule <smiles>Nc1ncnc2n(cc(Br)c12)[C@@H]1O[C@@H]2CO[P@@](S)(=O)O[C@H]2[C@H]1O</smiles> is A nucleoside 3',5'-cyclic phosphorothioate having 7-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). Its functional parent is tubercidin. It is also related to or classified as organobromine compound . It is also related to or classified as N-glycosylpyrrolopyrimidine, nucleoside 3',5'-cyclic phosphorothioate.
The molecule <smiles>CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is carrying a butyryl substituent. It has the role of protein kinase agonist. Its functional parent is 3',5'-cyclic AMP. It is also related to or classified as 3',5'-cyclic purine nucleotide, butanamides, adenyl ribonucleotide.
The molecule <smiles>Nc1ncnc2n(ccc12)[C@@H]1O[C@@H]2CO[P@](S)(=O)O[C@H]2[C@H]1O</smiles> is A nucleoside 3',5'-cyclic phosphorothioate having 7-deazaadenine as the nucleobase (the Rp-stereoisomer). Its functional parent is tubercidin. It is also related to or classified as N-glycosylpyrrolopyrimidine, nucleoside 3',5'-cyclic phosphorothioate.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](CO)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c(N)ncnc78)O[C@H]([C@@H]6O)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4ccc(=O)[nH]c4=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(=O)[nH]c3=O)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3ccc(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1</smiles> is an RNA fragment comprised of six guanosine, seven adenosine, seven uridine and seven cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-U-A-U-A-C-A-C-G-C-A-U-A-U-C-A-G-C-G-U-U-C-G-C-G-U. It is also related to or classified as RNA fragment.
The molecule <smiles>Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(Br)nc12</smiles> is A nucleoside 3',5'-cyclic phosphorothioate having 8-bromoadenine as the nucleobase (the Sp-stereoisomer). It has the role of protein kinase agonist. Its functional parent is 3',5'-cyclic AMP.  It is also related to or classified as organobromine compound . It is also related to or classified as purines, nucleoside 3',5'-cyclic phosphorothioate.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is an all-trans-polyprenyl diphosphate composed from thirteen isoprenyl units. It is a conjugate acid of all-trans-tridecaprenyl diphosphate(3-). It is also related to or classified as all-trans-polyprenyl diphosphate.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2CO[P@@](S)(=O)O[C@H]2[C@H]1O</smiles> is A nucleoside 3',5'-cyclic phosphorothioate having adenine as the nucleobase (the Sp-stereoisomer). It has the role of protein kinase agonist. Its functional parent is 3',5'-cyclic AMP. It is also related to or classified as purines, nucleoside 3',5'-cyclic phosphorothioate.
The molecule <smiles>Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A 3',5'-cyclic purine nucleotide having 1-methylguanine as the nucleobase. Its functional parent is 3',5'-cyclic GMP. It is also related to or classified as 3',5'-cyclic purine nucleotide.
The molecule <smiles>O[C@H]1[C@@H](O[C@@H]2COP(O)(=O)O[C@@H]12)n1cnc2cncnc12</smiles> is A nucleoside 3',5'-cyclic phosphate that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is replaced by hydrogen.  It is also related to or classified as nucleoside 3',5'-cyclic phosphate . It is also related to or classified as 3',5'-cyclic purine nucleotide.
The molecule <smiles>CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocylic amino hydrogens on the purine fragment are replaced by methyl groups.   It is also related to or classified as nucleoside 3',5'-cyclic phosphate . It is also related to or classified as 3',5'-cyclic purine nucleotide, tertiary amino compound.
The molecule <smiles>Nc1ncnc2n(cc(Br)c12)[C@@H]1O[C@@H]2CO[P@](S)(=O)O[C@H]2[C@H]1O</smiles> is A nucleoside 3',5'-cyclic phosphorothioate having 7-bromo-7-deazaadenine as the nucleobase (the Rp-stereoisomer). Its functional parent is tubercidin. It is also related to or classified as organobromine compound . It is also related to or classified as N-glycosylpyrrolopyrimidine, nucleoside 3',5'-cyclic phosphorothioate.
The molecule <smiles>CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A 3',5'-cyclic purine nucleotide having N(2),N(2)-dimethylguanosine as the nucleobase. Its functional parent is 3',5'-cyclic GMP. It is also related to or classified as 3',5'-cyclic purine nucleotide.
The molecule <smiles>Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(Br)cc12</smiles> is A nucleoside 3',5'-cyclic phosphorothioate having 8-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). Its functional parent is tubercidin. It is also related to or classified as organobromine compound . It is also related to or classified as N-glycosylpyrrolopyrimidine, nucleoside 3',5'-cyclic phosphorothioate.
The molecule <smiles>N1C(=NC2=C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)[O-])SC=5C=CC(=CC5)Cl)C1=O)N</smiles> is an organophosphate oxoanion that is the conjugate base of 8-(4-chlorophenylthio)-cGMP, resulting from the deprotonation of the phosphate moiety; Major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c1n1ccnc1[nH]c2=O</smiles> is A nucleoside 3',5'-cyclic monophosphate analogue having imidazo[2,1-b]purin-4-one as the modified nucleobase. Its functional parent is 3',5'-cyclic GMP. It is also related to or classified as imidazopurine, nucleoside monophosphate analogue.
The molecule <smiles>C[C@@H]1N2C(=O)CCC2(O)C(=O)O[Fe]2OC(=O)C[C@@](O)(CC(=O)OCCNC1=O)C(=O)O2</smiles> is an iron coordination entity comprising equimolar amounts of iron(3+) and vibrioferrin(3-). It is also related to or classified as iron coordination entity.
The molecule <smiles>Nc1nc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Sc3ccc(Cl)cc3)nc2c(=O)[nH]1</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. It has the role of protein kinase agonist. Its functional parent is 3',5'-cyclic GMP. It is a conjugate acid of 8-(4-chlorophenylthio)-cGMP(1-).    It is also related to or classified as organochlorine compound . It is also related to or classified as 3',5'-cyclic purine nucleotide, ribonucleotide, aryl sulfide.
The molecule <smiles>Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]4[C@H]3O)c(Br)cc12</smiles> is A nucleoside 3',5'-cyclic phosphorothioate having 8-bromo-7-deazaadenine as the nucleobase (the Rp-stereoisomer). Its functional parent is tubercidin. It is also related to or classified as organobromine compound . It is also related to or classified as N-glycosylpyrrolopyrimidine, nucleoside 3',5'-cyclic phosphorothioate.
The molecule <smiles>Nc1ncc2ncn([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c2n1</smiles> is A 3',5'-cyclic purine nucleotide having 2-aminopurine as the nucleobase. Its functional parent is 2-aminopurine.   It is also related to or classified as nucleoside 3',5'-cyclic phosphate . It is also related to or classified as 3',5'-cyclic purine nucleotide, primary amino compound.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@@](S)(=O)O[C@H]2[C@H]1O</smiles> is A nucleoside 3',5'-cyclic phosphorothioate having guanine as the nucleobase (the Sp-stereoisomer). Its functional parent is 3',5'-cyclic GMP. It is also related to or classified as purines, nucleoside 3',5'-cyclic phosphorothioate.
The molecule <smiles>Nc1nc2n(ccc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O</smiles> is A nucleoside 3',5'-cyclic phosphate that is cGMP in which the nitrogen atom at position 7 on the purine fragment is replaced by a methine (C-H) group. Its functional parent is tubercidin. It is also related to or classified as nucleoside 3',5'-cyclic phosphate . It is also related to or classified as ribonucleotide, N-glycosylpyrrolopyrimidine.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@](S)(=O)O[C@H]2[C@H]1O</smiles> is A nucleoside 3',5'-cyclic phosphorothioate having guanine as the nucleobase (the Rp-stereoisomer). Its functional parent is 3',5'-cyclic GMP. It is also related to or classified as purines, nucleoside 3',5'-cyclic phosphorothioate.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2CO[P@](S)(=O)O[C@H]2[C@H]1O</smiles> is A nucleoside 3',5'-cyclic phosphorothioate having adenine as the nucleobase (the Rp-stereoisomer). It has the role of EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. Its functional parent is 3',5'-cyclic AMP. It is also related to or classified as purines, nucleoside 3',5'-cyclic phosphorothioate.
The molecule <smiles>Nc1ccc(c(N)c1)\N=N\c1ccc(cc1)S(N)(=O)=O</smiles> is A diphenyldiazene compound having two amino substituents at the 2- and 4-positions and an aminosulphonyl substituent at the 4'-position. It was the first antibacterial drug, (introduced 1935) and the first of the sulfonamide antibiotics. It has the role of antimicrobial agent. It has the role of antibacterial drug. Its functional parent is sulfanilamide. It is also related to or classified as azobenzenes . It is also related to or classified as sulfonamide .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as oleoyl. It has the role of human metabolite. It has the role of glycine transporter 2 inhibitor. Its functional parent is oleic acid. It is also related to or classified as monounsaturated fatty acyl-L-carnitine .
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(CCC/C=C\CCCCCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 3-oxo-fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (7Z)-3-oxohexadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as hexadecenoyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as stearoyl (octadecanoyl). It has the role of human metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as saturated fatty acyl-L-carnitine . It is also related to or classified as long-chain fatty acyl-L-carnitine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as icosanoyl. It has the role of human metabolite. Its functional parent is icosanoic acid. It is also related to or classified as saturated fatty acyl-L-carnitine . It is also related to or classified as long-chain fatty acyl-L-carnitine .
The molecule <smiles>CCCCCCCCCCCCCC(=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as 3-oxopalmitoyl. Its functional parent is 3-oxopalmitic acid. It is also related to or classified as oxo-fatty acyl-L-carnitine .
The molecule <smiles>Nc1nc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1</smiles> is A nucleoside 3',5'-cyclic phosphorothioate having 8-bromoguanine as the nucleobase (the Sp-stereoisomer). It has the role of protein kinase agonist. Its functional parent is 3',5'-cyclic GMP.  It is also related to or classified as organobromine compound . It is also related to or classified as purines, nucleoside 3',5'-cyclic phosphorothioate.
The molecule <smiles>CC(C)CCCC(C)CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as 4,8-dimethylnonanoyl. Its functional parent is 4,8-dimethylnonanoic acid. It is also related to or classified as methyl-branched fatty acyl-L-carnitine .