mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1(=CC=CC=C1C(=O)OCC(C)C)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isobutanol. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. Its functional parent is isobutanol. It is also related to or classified as phthalic acid monoester.
The molecule <smiles>OC(=O)[C@@H](CC(O)=O)C</smiles> is A 2-methylbutanedioic acid in which the methyl group at position 2 has R-configuration. It is also related to or classified as 2-methylbutanedioic acid .
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O[C@H]%13[C@H]([C@@H]([C@@H]([C@@H](O%13)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C1CO[C@H](C[C@@H]1C)C=C(C)C</smiles> is A rose oxide in which both of the stereocentres have R configuration. It is also known as (-)-trans-rose oxide. It is also related to or classified as rose oxide .
The molecule <smiles>C(N)(C(=O)OC)CCC(=O)O</smiles> is an alpha-amino acid ester obtained by formal condensation of the alpha-carboxy group of glutamic acid with methanol.  It is also related to or classified as alpha-amino acid ester . It is also related to or classified as glutamic acid derivative.
The molecule <smiles>C1CO[C@H](C[C@H]1C)C=C(C)C</smiles> is A rose oxide that has R configuration at position 2 and S configuration at position 4. Also known as (+)-cis-rose oxide. It is also related to or classified as rose oxide .
The molecule <smiles>C(\CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O)=C\CCCCCC</smiles> is an N-hydroxyhexadecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (9Z)-3-hydroxyhexadec-9-enoyl. It has the role of human urinary metabolite. It is also related to or classified as N-hydroxyhexadecenoylsphingosine-1-phosphocholine .
The molecule <smiles>C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=N)C=C1.Cl</smiles> is A hydrochloride obtained by combining Methyl violet 2B free base with one equivalent of hydrochloric acid. Used in Gram's stain for the demonstration and primary classification of bacteria as well as to demonstrate amyloid. It has the role of mutagen. It has the role of antineoplastic agent. It has the role of fluorochrome. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It has the role of histological dye. It is also related to or classified as hydrochloride.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@]%13(O[C@]([C@@H]([C@H](C%13)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-glycoloyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>[Na+].C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)\C4=CC=CC=C4)\C=C/C(=[N+](\CC5=CC(=CC=C5)S([O-])(=O)=O)/CC)/C=C1</smiles> is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate. Used as a substitute for Light green SF yellowish in Masson's trichrome, although it is prone to fade. Previously used as a food dye but is now no longer approved. It has the role of fluorochrome. It has the role of histological dye. It has the role of food colouring. It is also related to or classified as organic sodium salt.
The molecule <smiles>C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=[NH2+])C=C1</smiles> is an iminium ion obtained by protonation of the imino group of Methyl violet 2B free base. It is a conjugate acid of Methyl violet 2B free base. It is also related to or classified as iminium ion.
The molecule <smiles>[Cl-].C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)O)N(C)C</smiles> is an organic chloride salt composed of 1-carboxy-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic chloride salt.
The molecule <smiles>C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S(O)(=O)=O)\C4=CC=CC=C4)\C=C/C(=[N+](\CC5=CC(=CC=C5)S(O)(=O)=O)/CC)/C=C1</smiles> is an iminium ion that is the free acid form of Guinee green B. It is a conjugate acid of Guinee green B(1-). It is also related to or classified as iminium ion.
The molecule <smiles>CC1(CNC1)C2=CC=CC=C2</smiles> is 3-Methyl-3-phenylazetidine. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OS(C[C@H](C(=O)[H])O)(=O)=O</smiles> is A 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It is a conjugate acid of L-3-sulfolactaldehyde(1-). It is also related to or classified as 3-sulfolactaldehyde .
The molecule <smiles>C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)O)N(C)C</smiles> is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carboxy and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'gallocyanin'. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic cation.
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)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tricosanoic acid. Its functional parent is tricosanoic acid. It is a conjugate acid of tricosanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as very long-chain fatty acyl-CoA.
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)/C=C/CCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A monounsaturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of (2E)-tricosenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-) . It is also related to or classified as 2,3-trans-enoyl CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C1CO[C@@](C[C@H]1C)(C=C(C)C)[H]</smiles> is A rose oxide in which both of the stereocentres have S configuration. It is also known as (+)-trans-rose oxide. It is also related to or classified as rose oxide .
The molecule <smiles>C1(=CC(=CC=C1C(OC(=O)C)=O)CCl)C2C=3C=C(C(=CC3OC=4C=C(C(=CC24)Cl)OC(=O)C)OC(=O)C)Cl</smiles> is A member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent para to the anhydride function. Its functional parent is fluorescein (lactone form).  It is also related to or classified as organochlorine compound .  It is also related to or classified as acetate ester . It is also related to or classified as acyclic carboxylic anhydride, xanthenes.
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)/C=C/CCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E)-tricosenoic acid. It is a conjugate acid of (2E)-tricosenoyl-CoA(4-).   It is also related to or classified as alk-2-enoyl-CoA . It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA, ultra-long-chain fatty acyl-CoA.
The molecule <smiles>C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=N)C=C1</smiles> is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-(dimethylamino)phenyl groups. The hydrochloride salt is the histological dye 'Methyl violet 2B'. It has the role of antineoplastic agent. It has the role of fluorochrome. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It has the role of histological dye. It is also related to or classified as imine . It is also related to or classified as substituted aniline, tertiary amino compound.
The molecule <smiles>C=12C(=C(C(O)=CC1)O)OCC3(C2=C4C(C3)=CC(=O)C(=C4)O)O</smiles> is an organic heterotetracyclic compound that is -6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9-one carrying four hydroxy substituents at positions 3, 4, 6a and 10. It has the role of histological dye. It is also related to or classified as tertiary alcohol . It is also related to or classified as enol . It is also related to or classified as phenols .  It is also related to or classified as quinomethanes . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C=1(C=CC2=C(C1)C(\C(=C\3/NC=4C=CC(=CC4C3=O)S(O)(=O)=O)\N2)=O)S(O)(=O)=O</smiles> is A member of the class of indolones obtained by formal 2,2'-oxidative coupling of two molecules of 3-oxo-2,3-dihydroindole-5-sulfonic acids. It has the role of histological dye. It has the role of food colouring. It is a conjugate acid of indigo carmine(2-).    It is also related to or classified as enone . It is also related to or classified as indolones, arenesulfonic acid, ring assembly, olefinic compound.
The molecule <smiles>C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)\C4=CC=CC=C4)\C=C/C(=[N+](\CC5=CC(=CC=C5)S([O-])(=O)=O)/CC)/C=C1</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonate groups of Guinee green B(1+). It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>[C@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br</smiles> is an alpha-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has the role of chromogenic compound. Its functional parent is 6-bromo-2-naphthol. It is also related to or classified as organobromine compound . It is also related to or classified as alpha-D-galactoside .
The molecule <smiles>C1(C2=C3C(=NC4=C3C=CC=C4)\C(\C2=O)=C/C5=CC=C(C=C5)O)=C6C(=NC7=C6C=CC=C7)\C(\C1=O)=C/C8=CC=C(C=C8)O</smiles> is A ring assembly obtained by 1,1'-coupling of two molecules of (3E)-3-[(4-hydroxyphenyl)methylidene]cyclopenta[b]indol-2(3H)-one. A UV-screening molecule produced by many strains of cyanobacteria. It has the role of biological pigment. It has the role of ultraviolet filter. It has the role of bacterial metabolite.     It is also related to or classified as enone . It is also related to or classified as polyphenol, organic heterotricyclic compound, ring assembly, organonitrogen heterocyclic compound.
The molecule <smiles>[C@@H]1(C(=O)N[C@H](C(=O)N[C@H](C(NCC(NCC(NCC(N1)=O)=O)=O)=O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)CCCN(O)C(=O)C</smiles> is A homodetic cyclic peptide composed from two units of three glycyl and three N(5)-acetyl-N(5)-hydroxy-L-ornithyl residues. It has the role of siderophore.  It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H](O)CO1)O)O)OC=2C=C3OC(=O)C=C(C3=CC2)C</smiles> is an alpha-L-arabinopyranoside  having a 4-methylumbelliferyl substituent at the anomeric position. It has the role of chromogenic compound. Its functional parent is 4-methylumbelliferone.  It is also related to or classified as alpha-L-arabinopyranoside . It is also related to or classified as coumarins, monosaccharide derivative.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H](O)CO1)O)O)OC=2C=CC(=CC2)[N+]([O-])=O</smiles> is an alpha-L-arabinopyranoside having a 4-nitrophenyl substituent at the anomeric position. It has the role of chromogenic compound. Its functional parent is 4-nitrophenol.  It is also related to or classified as alpha-L-arabinopyranoside . It is also related to or classified as C-nitro compound.
The molecule <smiles>NCCC(NC=1C=CC(=CC1)[N+]([O-])=O)=O</smiles> is A beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the amino group of 4-nitroaniline. Its functional parent is 4-nitroaniline.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as beta-alanine derivative, C-nitro compound.
The molecule <smiles>C1(=CC=C(C=C1C(OC(=O)C)=O)CCl)C2C=3C=C(C(=CC3OC=4C=C(C(=CC24)Cl)OC(=O)C)OC(=O)C)Cl</smiles> is A member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent meta to the anhydride function. Its functional parent is fluorescein (lactone form).  It is also related to or classified as organochlorine compound .  It is also related to or classified as acetate ester . It is also related to or classified as acyclic carboxylic anhydride, xanthenes.
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)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A saturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of tricosanoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA(4-) .
The molecule <smiles>C(Br)(Br)C(=O)O</smiles> is A monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are replaced by bromo groups. It has the role of geroprotector. It has the role of apoptosis inducer. It has the role of marine metabolite. Its functional parent is acetic acid. It is also related to or classified as 2-bromocarboxylic acid . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=CC2[N+]([O-])=O</smiles> is A beta-D-galactoside having a 2-nitrophenyl substituent at the anomeric position. It has the role of chromogenic compound. Its functional parent is 2-nitrophenol. It is also related to or classified as beta-D-galactoside . It is also related to or classified as C-nitro compound.
The molecule <smiles>[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br</smiles> is A beta-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has the role of chromogenic compound. Its functional parent is 6-bromo-2-naphthol. It is also related to or classified as beta-D-galactoside . It is also related to or classified as organobromine compound .
The molecule <smiles>OC(=O)c1ccccc1OC(=O)c1ccccc1O</smiles> is A dimeric benzoate ester obtained by intermolecular condensation between the carboxy of one molecule of salicylic acid with the phenol group of a second. It is a prodrug for salycylic acid that is used for treatment of rheumatoid arthritis and osteoarthritis and also shows activity against type II diabetes. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of hypoglycemic agent. It has the role of antineoplastic agent. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor. It has the role of antirheumatic drug. It has the role of prodrug. Its functional parent is salicylic acid.   It is also related to or classified as phenols . It is also related to or classified as benzoic acids, salicylates, benzoate ester.
The molecule <smiles>C(CCCCCCCC=CCCCCCCCC)(NC(CO)C)=O</smiles> is A fatty amide obtained by formal condensation of the carboxy group of octadec-9-enoic acid with the amino group of 2-aminopropan-1-ol. Its functional parent is octadec-9-enoic acid. It is also related to or classified as fatty amide.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](O)CO1)O)O)OC=2C=CC(=CC2)[N+]([O-])=O</smiles> is A xyloside that is beta-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has the role of chromogenic compound. Its functional parent is 4-nitrophenol. It is also related to or classified as xyloside . It is also related to or classified as C-nitro compound.
The molecule <smiles>[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)COP(=O)(O)O)O)O)OC=2C=CC([N+]([O-])=O)=CC2</smiles> is A galactose phosphate that is 4-nitrophenyl beta-D-galactoside substituted at position 6 by a monophosphate group. It has the role of chromogenic compound. Its functional parent is 4-nitrophenol. Its functional parent is beta-D-galactose 6-phosphate.  It is also related to or classified as beta-D-galactoside . It is also related to or classified as galactose phosphate, C-nitro compound.
The molecule <smiles>S(C[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)C[C@H](N)C(=O)O</smiles> is an L-cysteine derivative in which the thiol hydrogen of L-cysteine is replaced by an adenosyl group. It is also related to or classified as organic sulfide . It is also related to or classified as adenosines, L-cysteine derivative.
The molecule <smiles>N1C=C(C2=C1C=CC(=C2Cl)Br)OC(=O)C</smiles> is an acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It has the role of chromogenic compound. Its functional parent is indoxyl. It is also related to or classified as acetate ester . It is also related to or classified as chloroindole, bromoindole.
The molecule <smiles>[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=CC=CC3C2</smiles> is A beta-D-galactoside having a 2-naphthyl substituent at the anomeric position. It has the role of chromogenic compound. Its functional parent is 2-naphthol. It is also related to or classified as beta-D-galactoside .
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H](O)CO1)O)O)OC=2C=CC(=CC2)[N+]([O-])=O</smiles> is A xyloside that is alpha-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has the role of chromogenic compound. Its functional parent is 4-nitrophenol. It is also related to or classified as xyloside . It is also related to or classified as C-nitro compound.
The molecule <smiles>C1(=O)C2(C)C(C(=O)C3=CC=CC=C13)(C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O2</smiles> is A member of the class of tetralins obtained by formal epoxidation across the 2,3-double bond of menatetrenone. It has the role of human metabolite. It has the role of rat metabolite. Its functional parent is menaquinone-4. It is also related to or classified as epoxide .  It is also related to or classified as diketone . It is also related to or classified as tetralins, aromatic ketone, olefinic compound.
The molecule <smiles>[Cl-].[Cl-].[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1</smiles> is arsphenamine. It has the role of antisyphilitic drug. It is also related to or classified as organoarsenic compound, hydrochloride, diarsenes.
The molecule <smiles>[C@@H]1([C@@H]([C@@H](O)[C@@H]([C@H](O1)C(O)=O)O)O)OC=2C(=CC=3C=C(C=CC3C2)Br)C(=O)NC=4C(=CC=CC4)OC</smiles> is A beta-D-glucosiduronic acid having a 6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl substituent at the anomeric position. It has the role of chromogenic compound.   It is also related to or classified as organobromine compound . It is also related to or classified as beta-D-glucosiduronic acid, aromatic ether, naphthalenecarboxamide.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O</smiles> is A branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 2-methylhexanoyl-CoA; major species at pH 7.3. It is also related to or classified as methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CO)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)O[C@H]4[C@@H]([C@H](C(O[C@@H]4CO)O)NC(C)=O)O</smiles> is A linear amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue, an alpha-N-glycoloylneuraminyl residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.