mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1</smiles> is 2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a  2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence. It has the role of muscarinic antagonist. It has the role of antispasmodic drug. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as pyrrolidines, 1-benzofurans.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(O)=C2)/C=C/C3=CC=C(O)C=C3)C(O)=O</smiles> is trans-Resveratrol 3-O-glucuronide. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@H]([C@H]2O)N(C)C(=O)CN)OC)O)N)N)N</smiles> is an amino cyclitol glycoside that is L-chiro-inositol in which the hydroxy groups at positions 1, 4, and 6 are replaced by aminoacetyl)methylamino, amino, and methoxy groups, respectively, and in which the hydroxy group at position 3 is converted to the corresponding 2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranoside. The major component of fortimicin, obtained from Micromonospora olivasterospora. It is administered (as the sulfate salt) by intramuscular injection or intravenous infusion for the treatment of severe systemic infections due to sensitive Gram-negative organisms. It has a role as an antibacterial agent and a metabolite. It is an aminoglycoside antibiotic, an amino cyclitol glycoside, a primary amino compound, a diol and a monocarboxylic acid amide.
The molecule <smiles>[H]C(=O)C(C)=C(O)C([H])=C(O)C(O)=O</smiles> is A dihydroxy monocarboxylic acid that is 2,4-dihydroxy-2,4-hexadienoic acid bearing additional methyl and oxo substituents at positions 5 and 6 respectively. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate. It is also related to or classified as dihydroxy monocarboxylic acid, muconic semialdehyde, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@]12([C@@]3(CCCC([C@]([C@@]3([C@@H](C1)O)[H])([H])[C@H]2O)(C)C)C)C</smiles> is A sesquiterpenoid fungal metabolite isolated from Fusarium culmorum. It has the role of mycotoxin. It has the role of fungal metabolite. It is also related to or classified as diol .  It is also related to or classified as secondary alcohol . It is also related to or classified as sesquiterpenoid, carbotricyclic compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@]6(O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[H])[H]</smiles> is A quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiotriosyl group. It has the role of Brassica napus metabolite. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as trisaccharide derivative, quercetin O-glycoside.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@@H]([C@H](CO)N)O)O</smiles> is a sphingoid having the structure of phytosphingosine but with R-configuration at C-3. It is a sphingoid, a triol and an amino alcohol.
The molecule <smiles>CN(C)C(=O)[C-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1NC(=O)CCCC(=O)O.[Fe]</smiles> is a ferrocene complex in which one of the cyclopentadienyl rings is substituted with a dimethylcarbamoyl group while the other carries a 4-carboxybutanamido group.
The molecule <smiles>S(CC1NC(=C2C(=O)CCC2)C([C@H](C3C(=O)N(C)C4=C3C=CC=C4)C)NC1=O)C</smiles> is FR900452 B. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>P(=O)(O)(O)C[C@H](O)CN(O)C(=O)C</smiles> is Fr-33289. It is a conjugate acid of FR-33289(1-). It is also related to or classified as phosphonoacetic acid .
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(=O)CCCCCCCCCCCCCCC)COC(CCCCCCCCCCCCCCC)=O</smiles> is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are both palmitoyl (hexadecanoyl); a chromogenic  phospholipase A2 substrate that contains a palmitoyl thioester at the sn-2 position of the glycerol backbone. It is also related to or classified as sn-monothiophosphatidylcholine.
The molecule <smiles>C\C=C1\[C@@H](C)C(=O)N\C\1=C/C1=N/C(=C\c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C</smiles> is the (3Z)-isomer of phycoerythrobilin. It is a conjugate acid of (3Z)-phycoerythrobilin(2-). It is also related to or classified as phycoerythrobilin.
The molecule <smiles>C1=CC=C(C(=C1)O)O</smiles> is a benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has a role as a genotoxin, an allelochemical and a plant metabolite. It is a conjugate acid of a catecholate(1-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=N2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(C)(C)C)C1CCCCC1)C(O)=O)C(O)=O</smiles> is A 15 amino-acid, synthetic macrocyclic peptide with formula C172H278N24O55. Its sodium salt is used for the treatment of generalised myasthenia gravis (a disease that leads to muscle weakness and tiredness) in adults whose immune system produces antibodies against acetylcholine receptors. It has the role of complement component 5 inhibitor. It has the role of immunosuppressive agent. It is a conjugate acid of zilucoplan(4-).  It is also related to or classified as polyether . It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O</smiles> is the 15-dehydro derivative of prostaglandin D2. Its functional parent is prostaglandin D2. It is a conjugate acid of 15-dehydro-prostaglandin D2(1-). It is also related to or classified as prostaglandins D .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C78 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate.
The molecule <smiles>N12CCCC=C2[C@@H]3CN4CCCC[C@]4([C@H](C1)C3)[H]</smiles> is A quinolizidine alkaloid obtained by formal dehydrogenation at the 5,6-position of sparteine. It is a metabolite of sparteine found in human urine and plasma. It has the role of human xenobiotic metabolite. Its functional parent is sparteine. It is also related to or classified as quinolizidine alkaloid, organic heterotetracyclic compound, tertiary amino compound.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)OCCN)O)O)O)O</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a pentasaccharide consisting of  alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues, all linked sequentially (1->4). It is also related to or classified as alpha-D-galactoside . It is also related to or classified as pentasaccharide derivative.
The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> is (2S,3S)-2-(hydroxymethyl)-3-phenyl-N-propyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4S,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O</smiles> is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.
The molecule <smiles>O=C1O[C@H](O)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> is LL-Z1271gamma. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-mannopyranosyl and 2-acetamido-beta-D-glucopyranosyl residues joined in sequence by (1->2) and (1->4) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->4)-beta-D-Manp. Its functional parent is beta-D-Manp-(1->4)-beta-D-GlcpNAc. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(=O)CCCCCC)COCCCCCCCCCCCCCCCC</smiles> is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are hexadecyl and hetanoyl respectively; an analogue of diheptanoyl thio-PC that contains an ether-linked saturated C16 moiety at the sn-1 position rather than a heptanoyl thiol ester. It is also related to or classified as sn-monothiophosphatidylcholine.
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O</smiles> is a steroid glucosiduronic acid that is 5alpha-androstane-3beta,17beta-diol having a single beta-D-glucuronic acid residue attached at position 17. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid and a 3beta-hydroxy steroid. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)(1-).
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tetrapeptide composed of L-glutamic acid, L-leucine, L-phenylalanine and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-leucine, a L-phenylalanine and a L-alanine.
The molecule <smiles>C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N</smiles> is a quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADPHX; major species at pH 7.3. It derives from a NADPH(4-). It is a conjugate base of a (S)-NADPHX.
The molecule <smiles>COCc1ccc(o1)[N+]([O-])=O</smiles> is 5-Nitro-2-furfuryl methyl ether. It is also related to or classified as furans, C-nitro compound.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[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[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A hexasaccharide consisting of five beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as glucohexaose.
The molecule <smiles>CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is the (S)-enantiomer of 15-HPETE. It has the role of mouse metabolite. Its functional parent is icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of 15(S)-HPETE(1-). It is also related to or classified as 15-HPETE .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H]</smiles> is A quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiobiosyl group. It has the role of Brassica napus metabolite. Its functional parent is gentiobiose. It is a conjugate acid of quercetin 3-beta-gentiobioside(2-). It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as disaccharide derivative, quercetin O-glycoside.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(CC1=CC=CC=C1)N</smiles> is a primary amine. It has a role as a dopaminergic agent, an adrenergic agent, a sympathomimetic agent, an appetite depressant, a central nervous system stimulant and a central nervous system drug. It is a conjugate base of a phentermine(1+).
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC=CC=C1N=C=O</smiles> is an isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other. It has a role as a hapten. It is a member of isocyanates and a member of toluenes.
The molecule <smiles>O=C(N[C@H]([C@H](O)[C@H](O)CCCCCCCCCCCCCC)CO)[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC</smiles> is (2S, 3S, 4R)-2-[(2'R)-2'-hydroxypentacosanoylamino]-1, 3, 4-octadecanetriol. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>[O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12</smiles> is dicarboxylate anion of dichlorochromopyrrolic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)(O)OC[C@H](SC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COCCCCCCCCCCCCCCCC</smiles> is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are hexadecyl and arachidinoyl respectively. It is also related to or classified as sn-monothiophosphatidylcholine.
The molecule <smiles>C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is a 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (R)-enantiomer of fenticonazole. It is a conjugate base of a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC(O)=O)OO</smiles> is the (R)-enantiomer of 8-HPETE. Its functional parent is icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of 8(R)-HPETE(1-). It is also related to or classified as HPETE.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA, a (R)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA(4-).
The molecule <smiles>CCCCC=C</smiles> is an alkene that is hexane carrying a double bond at position 1. It is also related to or classified as alkene .
The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C(OC)=C2OC)C3=CC(OC)=C(OC)C=C3</smiles> is Citromitin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CN(CCO1)Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12</smiles> is DND-167 dye. It has the role of fluorochrome. It is also related to or classified as morpholines.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]7[C@H](OC(=O)[C@@H]([C@H]7O)O)CO</smiles> is D-maltoheptaono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone. It is also related to or classified as heptasaccharide.
The molecule <smiles>S(C(C(O)CCCCC)CC=O)CC(N)C(=O)NCC(O)=O</smiles> is A dipeptide that is cysteinylglycine in which the thiol hydrogen has been replaced by a 4-hydroxy-1-oxononan-3-yl group. It has the role of Brassica napus metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as dipeptide . It is also related to or classified as hydroxyaldehyde . It is also related to or classified as aliphatic sulfide.
The molecule <smiles>C([C@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O</smiles> is an L-talopyranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-D-talopyranose.
The molecule <smiles>c1cc(ccn1)-c1ccncc1</smiles> is A  bipyridine in which the two pyridine moieties are linked by a bond between positions C-4 and C-4'. It is also related to or classified as bipyridine .
The molecule <smiles>O=C1C(OC)=CC(=O)C(=C1CCCCCCC/C=C\CCC/C=C/C(=O)O)O</smiles> is Phlebiachrysoic acid A. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>O1C(C(O)C(O)C(OC(=O)C2=CC=C(O)C=C2)C1OC3=CC=4OC=C(C(=O)C4C=C3)C5=CC=C(OC)C=C5)CO</smiles> is Formononetin 7-(2-p-hydroxybenzoylglucoside). It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>N([N+]([O-])=O)(CC(C)O)CC(C)O</smiles> is A nitramine that is N,N-bis(2-hydroxypropyl)nitrosamine in which the nitroso group has undergone formal oxidation to the corresponding nitro group. A potent pancreatic carcinogen. It has the role of carcinogenic agent. Its functional parent is N,N-bis(2-hydroxypropyl)nitrosamine. It is also related to or classified as diol . It is also related to or classified as nitramine . It is also related to or classified as secondary alcohol .
The molecule <smiles>C1=CC=C(C=C1)CC(=O)O</smiles> is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as a toxin, a human metabolite, an Escherichia coli metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite, an EC 6.4.1.1 (pyruvate carboxylase) inhibitor, an Aspergillus metabolite, a plant growth retardant, an allergen and an auxin. It is a monocarboxylic acid, a member of benzenes and a member of phenylacetic acids. It derives from an acetic acid. It is a conjugate acid of a phenylacetate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]</smiles> is a phosphatidylethanolamine 34:1 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>[O-]C(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1</smiles> is the conjugate base of N(2),N(5)-dibenzoyl-L-ornithine; major species at pH 7.3. Its functional parent is L-ornithinate. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>Oc1cccc2[nH]ccc12</smiles> is A member of the class of  hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 4. It is also related to or classified as phenols . It is also related to or classified as hydroxyindoles.
The molecule <smiles>O([C@H]1O[C@@H]([C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@@H]6[C@H](OC(=O)[C@@H]([C@H]6O)O)CO</smiles> is D-maltohexaono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone. It is also related to or classified as hexasaccharide.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CS(O)(=O)=O.CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12</smiles> is A methanesulfonate salt resulting from the reaction of equimolar amounts of hycanthone and methanesulfonic acid. It was formerly used as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has the role of alkylating agent. It has the role of mutagen. It has the role of schistosomicide drug. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCN)O)O)O)O</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of two beta-D-glucosyl residues, an alpha-D-glucosyl residue and (at the reducing end) an alpha-D-galactosyl residue, all linked sequentially (1->4). It is also related to or classified as alpha-D-galactoside . It is also related to or classified as tetrasaccharide derivative.