mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O(C=1C=C(CCC(=O)CO)C=CC1O)C</smiles> is 1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butan-2-one. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O</smiles> is A hydroxyisoflavone that is  genistein  in which the hydroxy group at position 7 is replaced by a methoxy group. It has the role of metabolite. It has the role of EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It has the role of anti-inflammatory agent. Its functional parent is genistein. It is a conjugate acid of prunetin-5-olate. It is also related to or classified as 7-methoxyisoflavones . It is also related to or classified as hydroxyisoflavone.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2C</smiles> is an ergoline alkaloid obtained by selective methylation of the N-6 position of ergoline. It is also related to or classified as ergoline alkaloid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=S)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)OP(=S)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=C(C(=O)NC7=O)C)OP(=S)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C9N=C(NC1=O)N)OP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)O)S</smiles> is a phosphorothioate oligonucleotide consisting of five deoxyguanosine, three deoxycytidine, four deoxyadenosine and nine thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence T-G-T-G-G-G-T-T-A-A-G-A-C-T-T-T-T-T-A-C-C. It has a role as an antigen and an antisense oligonucleotide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an amino trisaccharide comprised of two beta-D-galactose residues linked (1->4), with the one at the reducing end being linked (1->4) to an N-acetyl-D-glucosamine residue. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CO)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N</smiles> is a synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N-acetyl-L-alpha-glutamyl, L-arginyl, L-asparaginyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl, L-asparaginyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl and L-lysinamide residues coupled in sequence.
The molecule <smiles>OCC(=O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of 3-hydroxypyruvic acid. It has the role of human metabolite. Its functional parent is pyruvate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)[O-]</smiles> is an anionic phospholipid that is the conjugate base of 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an anionic phospholipid. It is a conjugate base of a 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)CCCCCCCCCC</smiles> is A carboxamide consisting of a 1-hydroxydodecan-2-yl moiety linked via nitrogen to tetracosanamide. A ceramide mimetic, it is composed of a saturated C12-sphingosine mimetic and lignoceric acid (C24:0). It has the role of ceramide mimetic. It has the role of epitope. It is also related to or classified as carboxamide .
The molecule <smiles>CC(CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O)O</smiles> is a dihydroxyanthraquinone that is chrysazin which is substituted by a 3-hydroxybutanoyl group at position 2 and by a 2-methoxy-2-oxoethyl at position 3. It is a dihydroxyanthraquinone, a polyketide, a polyphenol, a methyl ester and a beta-hydroxy ketone.
The molecule <smiles>C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)OCC(CO)O)O)O)O)O</smiles> is a D-galactosylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding beta-D-galactofuranosyl derivative. It derives from a beta-D-galactofuranose and a glycerol.
The molecule <smiles>CC1=CC(=O)C2=C(C(=C(C3=C2C1=C(C=C3O)O)O)O)O</smiles> is a carbotricyclic compound that is funalenone in which the methoxy group at position 2 has been demethylated to the corresponding hydroxy derivative. It is a carbotricyclic compound, a member of phenols and an enone. It is a conjugate acid of a 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one(1-). It derives from a hydride of a phenalene.
The molecule <smiles>O=C1OC=2C=3C(C(O)=C4C2[C@@]5(O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O[C@H]8O[C@@H]([C@H](O[C@H]9O[C@H]([C@H](O)[C@H](C9)O)C)CC8)C)C)CC6)C)C(=O)C[C@@](O)(C)C[C@@]5(O)C=C4)=C(O)C=CC3C1=C%10C%11=C(C=CC=C%11)N=C%10</smiles> is Langkocycline B1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)[C@@H]1C(=O)O</smiles> is a 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid that has R configuration. Unlike the S-enantiomer, it does not exhibit COX1 and COX2 inhibition, but does exhibit analgesic activity. Racemic ketorolac, known simply as ketorolac, is used (mainly as a tromethamine salt) as a potent analgesic for the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic. It is an enantiomer of a (S)-ketorolac.
The molecule <smiles>CC(C)CCCC(C)CCC(=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</smiles> is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4,8-dimethylnonanoic acid. It is a medium-chain fatty acyl-CoA and a multi-methyl-branched fatty acyl-CoA. It derives from a 4,8-dimethylnonanoic acid. It is a conjugate acid of a 4,8-dimethylnonanoyl-CoA(4-).
The molecule <smiles>CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)OCCN3CCOCC3)O</smiles> is a carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases. It has a role as an immunosuppressive agent, a prodrug, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, an ether, a carboxylic ester and a tertiary amino compound. It derives from a mycophenolic acid and a 2-(morpholin-4-yl)ethanol.
The molecule <smiles>[H][C@]1(C[C@@H]2CC[N@]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12</smiles> is 3-hydroxyquinine. Its functional parent is quinine(1+). Its functional parent is quinine. It is also related to or classified as cinchona alkaloid.
The molecule <smiles>C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F</smiles> is a member of the class of N-acylpiperazines obtained by formal condensation of the carboxy group of 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid with the free amino group of N-(cyclpropylcarbonyl)piperazine; used to treat advanced ovarian cancer. It has a role as an antineoplastic agent, an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an apoptosis inducer. It is a N-acylpiperazine, a member of cyclopropanes, a member of monofluorobenzenes and a member of phthalazines.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C2=C(C=CC(=C2)C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2,5-bis(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol where oleoyl and arachidonoyl are the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an arachidonic acid.
The molecule <smiles>CCC(C)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O</smiles> is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of 12-methyltetradecanoic acide with one of the primary alcoholic hydroxy groups of glycerophosphoglycerol. An antibiotic obtained from Bacillus subtilis 168, it has particular activity against certain fungi. The stereochemistries of the hydroxy groups at positions C-2 and C-2' and the methyl group at position C-12 have not been determined. It has a role as an antimicrobial agent, an antibacterial agent, an antifungal agent and a metabolite. It is a monoacylglycerol phosphate, a carboxylic ester and a member of glycerophosphoglycerols. It derives from a 12-methyltetradecanoic acid.
The molecule <smiles>N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N2[C@@H](CCC2)C(=O)O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)N)=O</smiles> is A five amino acid oligopeptide fragment of the human and bovine milk protein, beta-casein. It acts as an inducer of macrophage chemotaxis. It has the role of mammalian metabolite. It has the role of human metabolite. It is a conjugate acid of beta-casochemotide-1(1-). It is also related to or classified as oligopeptide .
The molecule <smiles>CC1=C2C=C(C=C(C2=CC=C1)C(=O)O)O</smiles> is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 3 and 5 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthols. It is a conjugate acid of a 3-hydroxy-5-methyl-1-naphthoate.
The molecule <smiles>OC(=O)\C=C\c1ccc(O)cc1</smiles> is the trans-isomer of 4-coumaric acid. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of food component. It is a conjugate acid of trans-4-coumarate. It is also related to or classified as 4-coumaric acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as tetracosanoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine.
The molecule <smiles>CC(=CCC1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O)C</smiles> is a hydroxyisoflavone that is isoflavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a prenyl group at position 5. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite.
The molecule <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC#N)O</smiles> is a steroid hormone that is 17beta-hydroxy-3-oxoestra-4,9-diene substituted at position 17 by a cyanomethyl group. Used as an oral contraceptive. It has a role as a synthetic oral contraceptive, a progesterone receptor agonist and a progestin. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a steroid hormone and an aliphatic nitrile. It derives from a hydride of an estrane.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N</smiles> is a tetrapeptide composed of L-arginine, two L-phenylalanine units and L-cysteine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-phenylalanine and a L-cysteine.
The molecule <smiles>CC(C)[C@@]12CC[C@@](O1)([C@H](C2)O)C</smiles> is a cineole in which the 1,4-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration). It has a role as a human xenobiotic metabolite and a rat metabolite.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Clc1cccc(OCC2COB(O2)c2ccccc2)c1</smiles> is benzeneboronic acid cyclic [(m-chlorophenoxy)methyl]ethylene ester. It is also related to or classified as aromatic ether, 1,3,2-dioxaborolane, monochlorobenzenes.
The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (11Z)-eicosenoyl respectively. It derives from an octadecanoic acid and an (11Z)-icos-11-enoic acid.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@H](N3C=4N=C(NC(C4N=C3)=O)N)O2)O)O)[O-])([O-])=O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-valienol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OC</smiles> is a hydroxycoumarin that is coumarin substituted by an ethyl group at position 4, a hydroxy group at position 7 and a p-methoxyphenyl group at position 3 respectively. It is a hydroxycoumarin and a monomethoxybenzene. It derives from a coumarin.
The molecule <smiles>C1=CC(=O)C(=CC1=O)O</smiles> is the simplest member of the class of 2-hydroxy-1,4-benzoquinones, that is 1,4-benzoquinone in which a single hydrogen is replaced by a hydroxy group. It has a role as a mouse metabolite. It is a conjugate acid of a 3,6-dioxocyclohexa-1,4-dien-1-olate.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C)SP(=O)(N1CCSC1=O)OCC</smiles> is a phosphonic ester, an organic phosphonate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.
The molecule <smiles>CC1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12</smiles> is 6-methylprednisolone. Its functional parent is prednisolone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-fluoro-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]([C@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of xylitol 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It derives from a xylitol. It is a conjugate base of a xylitol 5-phosphate.
The molecule <smiles>[H][C@]12CCC(=C)[C@@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@]1(C)CCCC2(C)C</smiles> is 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate. It is a conjugate acid of 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-). It is also related to or classified as copalyl diphosphate .
The molecule <smiles>C1=CC2=C(C=C1NC(=O)CCCCCN)C(=O)C(=O)N2</smiles> is isatin bearing a 6-aminohexanamido group at C-5. It is an indoledione and a monocarboxylic acid amide. It derives from an isatin.
The molecule <smiles>CNC1=CC=CC=C1</smiles> is a methylaniline that is aniline carrying a methyl substituent at the nitrogen atom. It is a phenylalkylamine, a secondary amine and a methylaniline. It derives from an aniline.
The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C(CCCCCO)CCCC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 13-hydroxytridecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 13-hydroxytridecanoic acid.
The molecule <smiles>CC(=C)CCOP(O)(=O)OP(O)(O)=O</smiles> is A prenol phosphate comprising 3-methylbut-3-en-1-ol having an O-diphosphate substituent. It has the role of antioxidant. It has the role of epitope. It has the role of antigen. It has the role of phosphoantigen. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of isopentenyl diphosphate(3-). It is also related to or classified as prenol phosphate.
The molecule <smiles>COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC(=C(C4=C3)OC)O)O</smiles> is a berberine alkaloid with formula C19H18NO4 that is isolated from several species of Stephania. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a berberine alkaloid, an organic heterotetracyclic compound and an organic cation.
The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-methionine. It derives from a L-proline and a L-methionine.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C)CC=4C5=C(C=CC=C5)NC4</smiles> is Fellutanine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O</smiles> is the simplest member of the class of 4'methoxyisoflavones that is isoflavone substituted by a methoxy group at position 4'. It derives from an isoflavone.
The molecule <smiles>CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H](O5)O[C@H]6[C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H](O8)O)O)O)O)O)CO)O)O)O)CO)O)O)CO)O)O)CO)O)O</smiles> is an octasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, three mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)OC(CO)CO)O</smiles> is a 2-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite. It is a 2-monoglyceride, an alicyclic ketone, a prostaglandins D and a secondary allylic alcohol. It derives from a prostaglandin D2.
The molecule <smiles>[O-]C(=O)C(=O)Cc1ccccc1</smiles> is A 2-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy group of keto-phenylpyruvic acid. It has the role of chromogenic compound. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is pyruvate.  It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as phenylpyruvate.
The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A (+)-abscisic acid D-glucopyranosyl ester that is derived from beta-D-glucopyranose. Its functional parent is beta-D-glucose. Its functional parent is (+)-abscisic acid. It is also related to or classified as (+)-abscisic acid D-glucopyranosyl ester .