mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)CCn1c2ccccc2c(O)c(C(=O)Nc2ncc(C)s2)c1=O</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-isopentyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as quinolone, 1,3-thiazoles, monohydroxyquinoline.
The molecule <smiles>C[Si](C)(C)CCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-(trimethylsilyl)propionic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCC</smiles> is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as octanoyl. Its functional parent is octanoic acid. It is a conjugate acid of N-octanoylsphingosine 1-phosphate(2-). It is also related to or classified as N-acylsphingosine 1-phosphate .
The molecule <smiles>C12=C3C4=CC=C1C(=CC(=C2C=CC3=C(C=C4S(=O)(O)=O)S(=O)(O)=O)OC)S(=O)(O)=O</smiles> is an arenesulfonic acid consisting of pyrene methoxy-substituted at C-8 and substituted at C-1, -3 and 6 by sulfonic acid groups. It is a conjugate acid of 8-methoxypyrene-1,3,6-trisulfonate. It is also related to or classified as arenesulfonic acid.
The molecule <smiles>CCCCn1c2ccccc2c(O)c(C(=O)Nc2nnc(CC)s2)c1=O</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-ethyl-1,3,4-thiadizole.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as quinolone, thiadiazoles, monohydroxyquinoline.
The molecule <smiles>C12=C3C4=CC=C1C(=CC(=C2C=CC3=C(C=C4S(=O)([O-])=O)S(=O)([O-])=O)OC)S(=O)([O-])=O</smiles> is the arenesulfonate oxoanion that is 8-methoxypyrene-1,3,6-trisulfonic acid deprotonated at each of the three sulfonic acid substituents. It is also related to or classified as arenesulfonate oxoanion.
The molecule <smiles>CC(C)Cn1c2ccccc2c(O)c(C(=O)Nc2nc(C)cs2)c1=O</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-isobutyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-methyl-1,3-thiazole.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as quinolone, 1,3-thiazoles, monohydroxyquinoline.
The molecule <smiles>Cc1cnc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)s1</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as quinolone, 1,3-thiazoles, monohydroxyquinoline.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as oleoyl; major species at pH 7.3. It is also related to or classified as N-acylsphingosine 1-phosphate(2-) .
The molecule <smiles>C12=C3C4=CC=C1C(=CC(=C2C=CC3=C(C=C4S(=O)([O-])=O)S(=O)([O-])=O)OC)S(=O)([O-])=O.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of 8-methoxypyrene-1,3,6-trisulfonic acid. A highly water-soluble superpolar fluorescent probe for assaying cationic surfactants. It has the role of fluorescent probe. It is also related to or classified as organic sodium salt.
The molecule <smiles>Oc1c(C(=O)Nc2nc(cs2)-c2ccccc2)c(=O)n(CC=C)c2ccccc12</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-phenyl-1,3-thiazole.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as quinolone, 1,3-thiazoles, monohydroxyquinoline.
The molecule <smiles>Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C</smiles> is A piperidinemonocarboxylic acid that is (R)-nipecotic acid in which the hydrogen attached to the nitrogen has been replaced by a 1,1-bis(3-methyl-2-thienyl)but-1-en-4-yl group. A GABA reuptake inhibitor, it is used (generally as the hydrochloride salt) for the treatment of epilepsy. It has the role of anticonvulsant. It has the role of GABA reuptake inhibitor. Its functional parent is (R)-nipecotic acid. It is also related to or classified as piperidinemonocarboxylic acid, thiophenes, beta-amino acid, tertiary amino compound.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dioleoyl-sn-glycerol; major species at pH 7.3. It is also related to or classified as CDP-diacylglycerol(2-) .
The molecule <smiles>Cc1ccsc1C(=CCC[NH+]1CCC[C@H](C1)C(O)=O)c1sccc1C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of tiagabine. It is a conjugate acid of tiagabine. It is also related to or classified as ammonium ion derivative.
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](CO)O[C@H]([C@@H]%10O)n%10ccc(=O)[nH]c%10=O)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)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)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=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]3O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1</smiles> is A synthetic RNA fragment comprised of one uridine, one cytidine, four adenosine and four guanosine residues connected by 3'->5' phosphodiester linkages in the sequence U-G-G-G-A-A-G-A-C-A. It is also related to or classified as RNA fragment.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as oleoyl. Its functional parent is oleic acid. It is a conjugate acid of N-oleoylsphingosine 1-phosphate(2-). It is also related to or classified as N-acylsphingosine 1-phosphate .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCC</smiles> is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as octanoyl; major species at pH 7.3. It is also related to or classified as N-acylsphingosine 1-phosphate(2-) .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as linoleoyl. Its functional parent is linoleic acid. It is a conjugate acid of CDP-1,2-dilinoleoyl-sn-glycerol(2-). It is also related to or classified as CDP-diacylglycerol .
The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O</smiles> is an amino nonasaccharide consisting of nine N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->2), (1->2), (1->3), (1->2), (1->2), (1->2) and (1->2). It is also related to or classified as amino nonasaccharide.
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%26cnc%27c(N)ncnc%26%27)O[C@H]([C@@H]%25O)n%25cnc%26c(N)ncnc%25%26)O[C@H]([C@@H]%24O)n%24cnc%25c%24nc(N)[nH]c%25=O)O[C@H]([C@@H]%23O)n%23ccc(=O)[nH]c%23=O)O[C@H]([C@@H]%22O)n%22cnc%23c%22nc(N)[nH]c%23=O)O[C@H]([C@@H]%21O)n%21ccc(N)nc%21=O)O[C@H]([C@@H]%20O)n%20cnc%21c(N)ncnc%20%21)O[C@H]([C@@H]%19O)n%19cnc%20c%19nc(N)[nH]c%20=O)O[C@H]([C@@H]%18O)n%18cnc%19c(N)ncnc%18%19)O[C@H]([C@@H]%17O)n%17cnc%18c(N)ncnc%17%18)O[C@H]([C@@H]%16O)n%16cnc%17c%16nc(N)[nH]c%17=O)O[C@H]([C@@H]%15O)n%15ccc(N)nc%15=O)O[C@H]([C@@H]%14O)n%14cnc%15c%14nc(N)[nH]c%15=O)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12ccc(=O)[nH]c%12=O)O[C@H]([C@@H]%11O)n%11ccc(N)nc%11=O)O[C@H]([C@@H]%10O)n%10cnc%11c(N)ncnc%10%11)O[C@H]([C@@H]9O)n9cnc%10c(N)ncnc9%10)O[C@H]([C@@H]8O)n8ccc(N)nc8=O)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6ccc(N)nc6=O)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A synthetic RNA fragment comprised of eight adenosine, seven guanosine, three uridine and seven cytidine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-G-U-C-U-C-C-A-C-U-C-G-A-G-U-G-U-C-C-G-A-G-C-G. It is also related to or classified as RNA fragment.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[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](CO)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3ccc(=O)[nH]c3=O)O[C@H]([C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)n2ccc(=O)[nH]c2=O)n2ccc(=O)[nH]c2=O)n2cnc3c(N)ncnc23)[C@H]1O</smiles> is A synthetic RNA fragment comprised of four uridine, four adenosine and two guanosine residues connected by 3'->5' phosphodiester linkages in the sequence A-U-G-U-A-G-A-U-U-A. It is also related to or classified as RNA fragment.
The molecule <smiles>Cl.Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C</smiles> is A hydrochloride resulting from the reaction of equimolar amounts of tiagabine and hydrogen chloride. A GABA reuptake inhibitor, it is used for the treatment of epilepsy. It has the role of anticonvulsant. It has the role of GABA reuptake inhibitor. It is also related to or classified as hydrochloride.
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)C[N+](C)(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of glycine betaine. It has the role of bacterial metabolite. Its functional parent is glycine betaine. It is a conjugate acid of N,N,N-trimethylglycyl-CoA(3-). It is also related to or classified as acyl-CoA . It is also related to or classified as quaternary ammonium ion .
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](CO)O[C@H]([C@@H]%25O)n%25cnc%26c(N)ncnc%25%26)O[C@H]([C@@H]%24O)n%24cnc%25c(N)ncnc%24%25)O[C@H]([C@@H]%23O)n%23cnc%24c%23nc(N)[nH]c%24=O)O[C@H]([C@@H]%22O)n%22ccc(=O)[nH]c%22=O)O[C@H]([C@@H]%21O)n%21ccc(N)nc%21=O)O[C@H]([C@@H]%20O)n%20ccc(=O)[nH]c%20=O)O[C@H]([C@@H]%19O)n%19ccc(N)nc%19=O)O[C@H]([C@@H]%18O)n%18ccc(N)nc%18=O)O[C@H]([C@@H]%17O)n%17cnc%18c(N)ncnc%17%18)O[C@H]([C@@H]%16O)n%16ccc(N)nc%16=O)O[C@H]([C@@H]%15O)n%15ccc(=O)[nH]c%15=O)O[C@H]([C@@H]%14O)n%14ccc(N)nc%14=O)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%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10ccc(=O)[nH]c%10=O)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8ccc(=O)[nH]c8=O)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6ccc(N)nc6=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@H]2O)c(=O)n1</smiles> is A synthetic RNA fragment comprised of five adenosine, seven guanosine, five uridine and eight cytidine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-G-U-C-U-C-C-A-C-U-C-G-A-G-U-G-U-C-C-G-A-G-C-G. It is also related to or classified as RNA fragment.
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(=O)C[N+](C)(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-dehydrocarnitine. It has the role of bacterial metabolite. Its functional parent is 3-dehydrocarnitine. It is a conjugate acid of 3-dehydrocarnityl CoA(3-). It is also related to or classified as acyl-CoA . It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CC(C)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-isopropyl-L-glutamine; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as amino-acid zwitterion.
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(=O)C[N+](C)(C)C</smiles> is A triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-dehydrocarnityl CoA; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as acyl-CoA oxoanion.
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%13ccc(=O)[nH]c%13=O)O[C@H]([C@@H]%12O)n%12cnc%13c(N)ncnc%12%13)O[C@H]([C@@H]%11O)n%11ccc(=O)[nH]c%11=O)O[C@H]([C@@H]%10O)n%10cnc%11c%10nc(N)[nH]c%11=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)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5ccc(N)nc5=O)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]3O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1</smiles> is A synthetic RNA fragment comprised of five adenosine, one guanosine, four uridine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence U-G-G-G-A-A-G-A-C-A. It is also related to or classified as RNA fragment.
The molecule <smiles>CC(C)NC(=O)CC[C@H](N)C(O)=O</smiles> is A N(5)-alkylglutamine where the alkyl group is isopropyl. It has the role of bacterial metabolite. It is also related to or classified as N(5)-alkyl-L-glutamine.
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)C[N+](C)(C)C</smiles> is A triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of N,N,N-trimethylglycyl-CoA; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C([O-])=O)Nc2c(=O)[nH]1</smiles> is A pteroate that is the conjugate base of (6S)-5,6,7,8-tetrahydropteroic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as pteroates.
The molecule <smiles>C[C@@H](CO)NC(=O)CC[C@H](N)C(O)=O</smiles> is A N(5)-alkylglutamine obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-alaninol. It has the role of bacterial metabolite. Its functional parent is (S)-2-aminopropan-1-ol. It is also related to or classified as N(5)-alkyl-L-glutamine.
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1O</smiles> is A member of the class of anthracyclines that is beta-rhodomycin lacking the phenolic hydroxy group at position 11.     It is also related to or classified as anthracycline . It is also related to or classified as p-quinones, polyphenol, deoxy hexoside, aminoglycoside, monosaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is A triglyceride in which the acyl groups at positions 1 and 2 are specified as palmitoyl while that at position 3 is specified as palmitoleoyl. Its functional parent is hexadecanoic acid. Its functional parent is palmitoleic acid. It is also related to or classified as triacyl-sn-glycerol .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[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]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue linked to the reducing-end N-acetyl-beta-D-glucosamine residue. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>CC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (Z)-hex-3-enoic acid. Its functional parent is cis-hex-3-enoic acid. It is a conjugate acid of (Z)-hex-3-enoyl-CoA(4-).  It is also related to or classified as cis-3-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1O</smiles> is A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of 11-deoxy-beta-rhodomycin; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(O)=O)Nc2c(=O)[nH]1</smiles> is A pteroic acid derivative arising from formal hydrogenation of the 5,6- and 7,8-double bonds of pteroic acid. It is a conjugate acid of (6S)-5,6,7,8-tetrahydropteroate. It is also related to or classified as pteroic acids.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](OC[C@H]5O[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A heptasaccharide consisting of two alpha-maltotriose units linked (1->6), with a further alpha-D-glucose unit linked to O-6 of the glucose residue at the non-reducing end. Its functional parent is alpha-maltotriose. It is also related to or classified as heptasaccharide.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucotetrose consisting of alpha-maltotriose with a further alpha-D-glucose unit linked to O-6 of the glucose residue at the non-reducing end. Its functional parent is alpha-maltotriose. It is also related to or classified as glucotetraose.
The molecule <smiles>C[C@@H](CO)NC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-(gamma-L-glutamyl)-L-alaninol; major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)C=C</smiles> is an O-acyl-L-carnitine having acryloyl as the acyl group. It has the role of metabolite. Its functional parent is acrylic acid. It is also related to or classified as fatty acyl-L-carnitine . It is also related to or classified as O-acyl-L-carnitine .
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate); major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) .
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(O)(=O)O)O)O)OP(OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC)(=O)O)O</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate . It is also related to or classified as octanoate ester .
The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CC(O)=O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as malonyl. It has the role of metabolite. Its functional parent is malonic acid. It is also related to or classified as O-acyl-L-carnitine .
The molecule <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(=CC6=[N+]7C(=CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]579)C(CCC(O)=O)=C6CC(O)=O)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O</smiles> is A cobalt-corrinoid heptacarboxylic acid that is produced by Salmonella typhimurium. It has the role of bacterial metabolite. It is a conjugate acid of cobalt(II)-factor IV(6-). It is also related to or classified as cobalt-corrinoid heptacarboxylic acid, metalloporphyrin.
The molecule <smiles>C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CC(O)=O</smiles> is an O-acyl-D-carnitine in which the acyl group specified is malonyl. Its functional parent is malonic acid. It is also related to or classified as O-acyl-D-carnitine .
The molecule <smiles>CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=CC6=[N+]7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt(II)-factor IV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite. It is also related to or classified as precorrin carboxylic acid anion.