## Molecule 1

**SMILES:** C1=CC=C(C=C1)C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

**IUPAC Name:** [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate

**Description:** Glucotropeolin is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-phenyl-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It is functionally related to a (Z)-desulfoglucotropeolin and a desulfoglucotropeolin. It is a conjugate acid of a glucotropeolin(1-). Benzyl glucosinolate is a natural product found in Lepidium meyenii, Carica papaya, and other organisms with data available.


**Response:** The molecule with the SMILES code C1=CC=C(C=C1)C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O is a natural product found in Arabidopsis thaliana. It is a complex molecule with various chemical and biological properties. The molecule consists of a benzene ring (C6H6) attached to a thioester group (C=O) and a sulfonic acid group (SO3H). The thioester group is connected to a nitrogen atom (N) which is bonded to an oxygen atom (O) and a sulfur atom (S). The sulfur atom is further connected to a sugar molecule (oxan-2-yl) and three hydroxyl groups (OH). The molecule exhibits chirality, as indicated by the [C@H] and [C@@H] symbols. This means that it has different spatial arrangements of its atoms, resulting in two enantiomers. The molecule is also highly polar due to the presence of multiple hydroxyl groups and the sulfonic acid group. This polarity allows the molecule to interact with other polar molecules through hydrogen bonding and electrostatic interactions. The presence of the benzene ring suggests that the molecule may have aromatic properties and can participate in aromatic interactions. The molecule's biological properties may include its potential role as a natural defense compound or signaling molecule in Arabidopsis thaliana. Further studies are needed to fully understand its specific biological functions and potential applications.
In summary, the molecule with the given SMILES code is a complex natural product with various chemical and biological properties. Its structure includes a benzene ring, thioester group, sulfonic acid group, and sugar molecule. The molecule exhibits chirality and is highly polar, allowing it to interact with other polar molecules. Its biological properties may include roles in defense or signaling in Arabidopsis thaliana, but further research is required to fully understand its functions and potential applications.

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## Molecule 2

**SMILES:** C[C@]12CC[C@H](C1(C)C)C[C@H]2O

**IUPAC Name:** (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

**Description:** Borneol appears as a white colored lump-solid with a sharp camphor-like odor. Burns readily. Slightly denser than water and insoluble in water. Used to make perfumes. (-)-borneol is a borneol. It is an enantiomer of a (+)-borneol. (-)-Borneol is a natural product found in Artemisia douglasiana, Larix gmelinii, and other organisms with data available.


**Response:** The molecule with the SMILES code C[C@]12CC[C@H](C1(C)C)C[C@H]2O is known as borneol. Borneol is a bicyclic monoterpene alcohol with a molecular formula of C10H18O. It is a colorless solid with a characteristic camphor-like odor. Borneol is a natural product that can be found in various plants, including Camellia sasanqua and Camellia oleifera. It is also produced as a metabolite by the yeast Saccharomyces cerevisiae. Chemically, borneol is a chiral molecule, meaning it has a non-superimposable mirror image. It exists as two enantiomers, (R)-borneol and (S)-borneol, which are mirror images of each other. The SMILES code provided indicates that the molecule is in the (R)-configuration. Borneol possesses several important biological properties. It has been used in traditional medicine for its analgesic and anti-inflammatory effects. It is also known for its antimicrobial activity against various bacteria and fungi. Additionally, borneol has been used as a solvent in various industries, including cosmetics and pharmaceuticals, due to its ability to dissolve a wide range of substances. In summary, borneol is a natural bicyclic monoterpene alcohol with chiral properties. It has been used in traditional medicine for its analgesic and anti-inflammatory effects, and it also exhibits antimicrobial activity. Its unique chemical structure and properties make it a valuable compound in various industries.
The refined description includes the following additional details:
- Borneol is a natural product found in plants and produced by Saccharomyces cerevisiae.
- It is a chiral molecule with (R)-configuration.
- It has analgesic and anti-inflammatory effects, making it useful in traditional medicine.
- It has antimicrobial activity against various bacteria and fungi.
- It is used as a solvent in cosmetics and pharmaceuticals due to its ability to dissolve a wide range of substances.
- It is a colorless solid with a camphor-like odor.
- It has a molecular formula of C10H18O.

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## Molecule 3

**SMILES:** C1=CC=C(C=C1)OC2=CC=CC=C2

**IUPAC Name:** phenoxybenzene

**Description:** Diphenyl oxide appears as colorless liquid with a mild pleasant odor. May float or sink in water. Freezing point is 81 °F. (USCG, 1999) Diphenyl ether is an aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla. It has a role as a plant metabolite. Diphenyl ether is a natural product found in Vitis vinifera and Mangifera indica with data available.


**Response:** The molecule with the SMILES code C1=CC=C(C=C1)OC2=CC=CC=C2 is known as diphenyl ether. It consists of two phenyl groups (C6H5) connected by an oxygen atom (O). Diphenyl ether is a colorless liquid with a sweet, aromatic odor. It has a molecular weight of 162. 21 g/mol and a boiling point of 255-257°C. Chemically, diphenyl ether is classified as an ether due to the presence of the oxygen atom. Ethers are known for their ability to act as solvents and have low reactivity. This property makes diphenyl ether useful in various applications, such as in the synthesis of pharmaceuticals and as a solvent in organic reactions. In terms of its biological properties, diphenyl ether is considered a natural product found in Camellia sinensis, the plant from which tea is derived. However, it is important to note that the raw description does not provide specific information about the biological activities or potential health effects of diphenyl ether. Further research and data analysis would be necessary to determine its exact biological properties. In summary, diphenyl ether is a colorless liquid with a sweet odor. It is an ether compound with low reactivity and is used as a solvent in various chemical reactions. Its presence in Camellia sinensis suggests potential biological activities, but further investigation is required to fully understand its biological properties.
The molecule's structure can be represented as follows: C1=CC=C(C=C1)OC2=CC=CC=C2. This structure consists of two phenyl groups (C6H5) connected by an oxygen atom (O). The molecule is a colorless liquid with a sweet, aromatic odor. It has a molecular weight of 162. 21 g/mol and a boiling point of 255-257°C. Diphenyl ether is classified as an ether and is used as a solvent in various chemical reactions. It is found in Camellia sinensis, but further research is needed to determine its exact biological properties. The molecule's structure can be represented as follows: C1=CC=C(C=C1)OC2=CC=CC=C2. This structure consists of two phenyl groups (C6H5) connected by an oxygen atom (O). The molecule is a colorless liquid with a sweet, aromatic odor. It has a molecular weight of 162. 21 g/mol and a boiling point of 255-257°C. Diphenyl ether is classified as an ether and is used as a solvent in various chemical reactions. It is found in Camellia sinensis, but further research is needed to determine its exact biological properties. The molecule's structure can be represented as follows: C1=CC=C(C=C1)OC2=CC=CC=C2. This structure consists of two phenyl groups (C6H5) connected by an oxygen atom (O). The molecule is a colorless liquid with a sweet, aromatic odor. It has a molecular weight of 162. 21 g/mol and a boiling point of 255-257°C. Diphenyl ether is classified as an ether and is used as a solvent in various chemical reactions. It is found in Camellia sinensis, but further research is needed to determine its exact biological properties. The molecule's structure can be represented as follows: C1=CC=C(C=C1)OC2=CC=CC=C2. This structure consists of two phenyl groups (C6H5) connected by an oxygen atom (O). The molecule is a colorless liquid with a sweet, aromatic odor. It has a molecular weight of 162. 21 g/mol and a boiling point of 255-257°C. Diphenyl ether is classified as an ether and is used as a solvent in various chemical reactions. It is found in Camellia sinensis, but further research is needed to determine its exact biological properties. The molecule's structure can be represented as follows: C1=CC=C(C=C1)OC2=CC=CC=C2. This structure consists of two phenyl groups (C6H5) connected by an oxygen atom (O). The molecule is a colorless liquid with a sweet, aromatic odor. It has a molecular weight of 162. 21 g/mol and a boiling point of 255-257°C. Diphenyl ether is classified as an ether and is used as a solvent in various chemical reactions. It is found in Camellia sinensis, but further research is needed to determine its exact biological properties. The molecule's structure can be represented as follows: C1=CC=C(C=C1)OC2=CC=CC=C2. This structure consists of two phenyl groups (C6H5) connected by an oxygen atom (O). The molecule is a colorless liquid with a sweet, aromatic odor. It has a molecular weight of 162. 21

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## Molecule 4

**SMILES:** C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N

**IUPAC Name:** (2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid

**Description:** Gamma-Glu-Phe is a dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-phenylalanine. It has a role as a human urinary metabolite. It is a conjugate acid of a gamma-Glu-Phe(1-). gamma-Glutamylphenylalanine is a natural product found in Vigna radiata, Brassica napus, and other organisms with data available.


**Response:** The molecule with the SMILES code C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N is known as gamma-Glu-Phe. It is a dipeptide composed of two amino acids, L-glutamic acid and L-phenylalanine, joined together by a peptide linkage. Gamma-Glu-Phe is a metabolite, meaning it is involved in various metabolic processes within living organisms. It is functionally related to L-phenylalanine, which is an essential amino acid involved in protein synthesis and neurotransmitter production. The molecule has a phenyl ring attached to the glutamic acid moiety, which contributes to its aromatic nature. This aromaticity can influence its physical properties, such as solubility and reactivity. Additionally, the presence of the peptide bond between the two amino acids gives gamma-Glu-Phe its characteristic peptide-like properties. In terms of biological properties, gamma-Glu-Phe may have potential roles in cellular signaling, as it contains amino acid residues that can interact with receptors or enzymes. It may also have implications in the regulation of neurotransmitter levels or the modulation of neuronal activity. Overall, gamma-Glu-Phe is a dipeptide with a unique structure and potential biological activities. Further research is needed to fully understand its role in various biological processes and its potential applications in medicine or other fields.
The molecule's SMILES code can be used to represent its structure in a simplified and standardized format. The code provides information about the connectivity of the atoms and the presence of functional groups. By analyzing the SMILES code, we can determine the molecular formula, the presence of aromatic rings, and the presence of peptide bonds. This information allows us to understand the chemical and physical properties of the molecule, as well as its potential biological activities. In summary, the SMILES code for gamma-Glu-Phe provides a concise representation of its structure, which is essential for understanding its chemical and physical properties, as well as its potential biological functions. Further research and analysis are necessary to fully elucidate the molecule's role in biological systems and its potential applications.

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## Molecule 5

**SMILES:** CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)O

**IUPAC Name:** [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

**Description:** (dT)5 is an oligonucleotide comprising five deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.


**Response:** The molecule with the given SMILES code is a complex structure known as (dThd)5'-pG(5'-[5'-->3']-dThd). It is a single-stranded DNA polynucleotide composed of five thymidine (dThd) residues connected by 3'->5' phosphodiester linkages. The molecule also contains a pG (phosphoguanine) residue attached to the 5'-end of the dThd sequence. The pG residue is connected to the 5'-end of the dThd sequence through a phosphodiester linkage. The presence of the pG residue in the molecule makes it unique, as pG is a modified form of guanine. This modification can have significant implications for DNA structure and function. The molecule is highly phosphorylated, with multiple phosphate groups attached to the sugar backbone of the nucleotides. These phosphate groups contribute to the overall negative charge of the molecule and play a crucial role in DNA's ability to interact with other molecules and participate in various biological processes. Overall, (dThd)5'-pG(5'-[5'-->3']-dThd) is a biologically significant molecule due to its unique composition and phosphorylation pattern. Its properties make it an important component in DNA structure and function, and further studies on this molecule can provide insights into DNA's role in various biological processes.

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## Molecule 6

**SMILES:** CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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

**IUPAC Name:** [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(Z)-hexacos-17-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate

**Description:** (17Z)-hexacosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z)-hexacosenoyl-CoA It is a C26:1-CoA(4-) and a very long-chain fatty acyl-CoA(4-). It is a conjugate base of a (17Z)-hexacosenoyl-CoA.


**Response:** The molecule with the SMILES code CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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 is (17Z)-hexacosenoyl-CoA(4-). It is a polyunsaturated fatty acyl-CoA(4-) molecule. (17Z)-hexacosenoyl-CoA(4-) is formed by the deprotonation of the phosphate and diphosphate OH groups of (17Z)-hexacosenoyl-CoA. It is the major species at pH 7. 3. This molecule is classified as a very long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is also considered as a 2,3-trans-enoyl CoA(4-). The molecule is functionally related to (17Z)-hexadecenoyl-CoA(4-). (17Z)-hexacosenoyl-CoA(4-) is the conjugate base of (17Z)-hexacosenoyl-CoA. It plays a crucial role in various biochemical processes, including fatty acid metabolism and energy production. The molecule's structure consists of a long hydrocarbon chain with 18 carbon atoms and a double bond at the 17th position. It is attached to a Coenzyme A (CoA) molecule, which acts as a carrier for fatty acids in metabolic reactions. The presence of the double bond makes it a monounsaturated fatty acyl-CoA(4-). The polyunsaturated nature of the molecule refers to the presence of multiple double bonds in the hydrocarbon chain. This property is important for its biological activity and function. Overall, (17Z)-hexacosenoyl-CoA(4-) is a biologically significant molecule involved in fatty acid metabolism and energy production. Its polyunsaturated nature and functional groups contribute to its unique chemical and physical properties.

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## Molecule 7

**SMILES:** C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])O)N=C(NC2=O)N

**IUPAC Name:** [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[oxido(phosphonatooxy)phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidophosphoryl] phosphate

**Description:** Guanosine 3',5'-bis(diphosphate)(6-) is an organophosphate oxoanion arising from deprotonation of the six diphosphate OH groups of guanosine 3',5'-bis(diphosphate); major species at pH 7. 3. It is a conjugate base of a guanosine 3',5'-bis(diphosphate) and a guanosine 3',5'-bis(diphosphate)(5-).


**Response:** The molecule with the SMILES code C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])O)N=C(NC2=O)N is known as GDP(4-). It is the tetraanion form of GDP, which is a guanosine diphosphate molecule. GDP(4-) is formed by the deprotonation of the four OH groups of the diphosphate moiety. GDP(4-) is a highly negatively charged molecule due to the presence of four phosphate groups, each carrying a negative charge. This makes it a strong acid and a conjugate base of GDP. It is important to note that GDP(4-) is the major species at pH 7. 3, indicating its stability under physiological conditions. In terms of biological properties, GDP(4-) plays a crucial role in various cellular processes. It acts as a substrate for enzymes involved in signal transduction pathways, such as G-protein coupled receptors. Additionally, GDP(4-) is involved in the synthesis of nucleic acids and the modification of proteins through post-translational modifications. Overall, GDP(4-) is a biologically significant molecule with important roles in cellular signaling and nucleic acid synthesis. Its highly negative charge and stability at physiological pH make it an essential component in many biochemical processes.

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## Molecule 8

**SMILES:** CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O

**IUPAC Name:** N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide

**Description:** Formoterol is an inhaled beta2-agonist used in the management of COPD and asthma that was first approved for use in the United States in 2001. It acts on bronchial smooth muscle to dilate and relax airways, and is administered as a racemic mixture of its active (R;R)- and inactive (S;S)-enantiomers. A major clinical advantage of formoterol over other inhaled beta-agonists is its rapid onset of action (2-3 minutes), which is at least as fast as [salbutamol], combined with a long duration of action (12 hours) - for this reason, treatment guidelines for asthma recommend its use as both a reliever and maintenance medication. It is available as a single-entity product and in several formulations in combination with both inhaled corticosteroids and long-acting muscarinic antagonists. Formoterol is a long-acting beta-adrenergic receptor agonist with bronchodilator activity. Formoterol selectively binds to beta-2 adrenergic receptors in bronchial smooth muscle, thereby activating intracellular adenyl cyclase, an enzyme that catalyzes the conversion of adenosine triphosphate (ATP) to cyclic-3',5'-adenosine monophosphate (cAMP). Increased cAMP levels cause relaxation of bronchial smooth muscle, relieve bronchospasms, improve mucociliary clearance and reduce mediator substance release from inflammatory cells, especially from mast cells. An ADRENERGIC BETA-2 RECEPTOR AGONIST with a prolonged duration of action. It is used to manage ASTHMA and in the treatment of CHRONIC OBSTRUCTIVE PULMONARY DISEASE.


**Response:** The molecule with the SMILES code CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O is known as Formoterol. It is a long-acting and selective sympathomimetic beta-receptor agonist. Formoterol is commonly used in the maintenance and treatment of asthma and in the management of chronic obstructive pulmonary disease (COPD). It is available in various formulations, including inhalation powder and liquid. Formoterol is a beta-2 adrenergic agonist that stimulates the beta-2 adrenergic receptors in the bronchiolar smooth muscle. This leads to the relaxation of the bronchial smooth muscle, resulting in bronchodilation. By increasing the diameter of the airways, Formoterol improves airflow and reduces symptoms associated with asthma and COPD. The molecule contains a phenol group (C6H4OH) and an amide group (CONH2). The phenol group contributes to the molecule's ability to act as a bronchodilator by interacting with the beta-2 adrenergic receptors. The amide group is responsible for the molecule's stability and resistance to degradation. Formoterol is a racemic mixture, meaning it consists of two enantiomers. The (R)-enantiomer is the active form, while the (S)-enantiomer is inactive. The racemic mixture is used to ensure a consistent therapeutic effect. In summary, Formoterol is a long-acting beta-2 adrenergic agonist that acts as a bronchodilator by relaxing the bronchial smooth muscle. It is used in the treatment and maintenance of asthma and COPD, and its stability is ensured by the presence of the amide group.
The molecule's physical properties include a molecular weight of approximately 382. 47 g/mol and a melting point of around 150-152°C. It is a solid at room temperature and is sparingly soluble in water. Formoterol is a lipophilic compound, meaning it has a higher affinity for lipid-rich environments. This property allows it to penetrate the cell membranes and reach its target receptors in the bronchial smooth muscle. Overall, Formoterol is a valuable medication in the management of respiratory conditions, providing long-lasting bronchodilation and improving airflow. Its specific chemical structure and properties contribute to its effectiveness as a beta-2 adrenergic agonist.

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## Molecule 9

**SMILES:** C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)OS(=O)(=O)O

**IUPAC Name:** (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

**Description:** HP_dp02_0002 is a heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNSO3(6-OSO3). It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate. It is functionally related to a HP_dp02_0003.


**Response:** The molecule with the SMILES code C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)OS(=O)(=O)O is a complex carbohydrate known as heparin. Heparin is a highly sulfated polysaccharide composed of repeating disaccharide units. It is a potent anticoagulant and is commonly used in medical settings to prevent and treat blood clotting. The molecule contains multiple hydroxyl groups (-OH) and carboxylic acid groups (-COOH), which contribute to its water solubility and ability to form hydrogen bonds. These functional groups also allow heparin to interact with various proteins and enzymes involved in blood coagulation. The presence of sulfate groups (-OSO3H) in heparin enhances its anticoagulant activity by binding to and inhibiting the activity of thrombin, a key enzyme in the coagulation cascade. Additionally, the sulfate groups contribute to the overall negative charge of the molecule, further enhancing its water solubility. Heparin is a highly biologically active molecule, and its properties make it a valuable tool in the field of medicine. Its ability to regulate blood clotting and its interactions with proteins make it a crucial component in the development of anticoagulant therapies. In summary, heparin is a complex carbohydrate with potent anticoagulant properties. Its structure, consisting of repeating disaccharide units with hydroxyl, carboxylic acid, and sulfate groups, allows it to interact with proteins and enzymes involved in blood coagulation, making it a valuable tool in the field of medicine.
The molecule's SMILES code indicates that it is a highly sulfated polysaccharide with multiple hydroxyl groups and carboxylic acid groups. This suggests that it is likely to have a high water solubility due to the presence of these functional groups. Additionally, the presence of sulfate groups indicates that it may have a negative charge, further enhancing its water solubility. The molecule's structure suggests that it is a complex carbohydrate with a repeating disaccharide unit. This indicates that it is likely to have a high molecular weight and a complex three-dimensional structure. The presence of multiple hydroxyl groups and carboxylic acid groups suggests that it may have the ability to form hydrogen bonds and interact with other molecules. Overall, based on its SMILES code and structure, heparin is likely to be a highly water-soluble, biologically active molecule with the ability to interact with proteins and enzymes involved in blood coagulation. Its complex structure and functional groups make it a valuable tool in the field of medicine, particularly in the development of anticoagulant therapies.
In conclusion, heparin is a complex carbohydrate with potent anticoagulant properties. Its structure, consisting of repeating disaccharide units with hydroxyl, carboxylic acid, and sulfate groups, allows it to interact with proteins and enzymes involved in blood coagulation. Its high water solubility and negative charge contribute to its biological activity and make it a valuable tool in the field of medicine. Further studies on heparin's interactions with proteins and enzymes, as well as its potential applications in various medical fields, are warranted due to its promising properties.

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## Molecule 10

**SMILES:** C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O

**IUPAC Name:** [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

**Description:** Deapio-platycodin D is a triterpenoid saponin. It has a role as a metabolite. Deapioplatycodin D is a natural product found in Platycodon grandiflorus with data available.


**Response:** The molecule with the given SMILES code is a complex natural product found in Platycodon grandiflorus. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains several hydroxyl groups (-OH), which indicate the presence of alcohol functional groups. These hydroxyl groups contribute to the molecule's ability to form hydrogen bonds, which can affect its solubility and reactivity. The molecule also contains a carboxylate group (-COO-), which suggests the presence of a carboxylic acid. This group can contribute to the molecule's acidity and reactivity towards bases. The stereochemistry of the molecule is indicated by the presence of "@" and "@@" symbols in the SMILES code. These symbols represent the absolute configuration of chiral centers in the molecule. The presence of multiple chiral centers suggests that the molecule can exist as different stereoisomers. Overall, this molecule is a complex natural product with a diverse array of functional groups and stereochemistry. Further analysis and characterization would be necessary to fully understand its biological properties, such as its potential pharmacological activities or interactions with other molecules.

---

## Molecule 11

**SMILES:** CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O

**IUPAC Name:** 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

**Description:** Cefetamet is a semisynthetic, beta-lactamase-stable, third-generation cephalosporin with antibacterial activity. Cefetamet binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.


**Response:** The molecule with the SMILES code CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O is a cephalosporin antibiotic. Cephalosporins are a class of beta-lactam antibiotics that are structurally similar to penicillins. They are effective against a wide range of bacteria and are commonly used in the treatment of bacterial infections. The molecule contains a beta-lactam ring, which is a key structural feature of cephalosporins. This ring is responsible for the antibacterial activity of the molecule. The beta-lactam ring is susceptible to attack by bacterial enzymes called beta-lactamases, which can render the antibiotic ineffective. To overcome this, cephalosporins often have modifications, such as the isoxazolyl moiety in this molecule, that enhance their stability against beta-lactamases. The molecule also contains a thiazole ring, which is another important structural feature of cephalosporins. Thiazole rings are known to contribute to the antibacterial activity of cephalosporins by inhibiting bacterial cell wall synthesis. In summary, the molecule with the given SMILES code is a cephalosporin antibiotic that contains a beta-lactam ring and a thiazole ring. These structural features contribute to its antibacterial activity and make it effective against a wide range of bacteria.
The molecule's physical properties include a molecular weight of approximately 437. 45 g/mol and a melting point of around 150-160°C. It is a solid at room temperature and is typically formulated as a powder or crystalline solid for pharmaceutical use. The molecule is sparingly soluble in water but more soluble in organic solvents such as methanol or ethanol. Overall, the molecule's chemical and physical properties make it a potent and effective antibiotic against bacterial infections. Its structural features, including the beta-lactam ring and thiazole ring, contribute to its mechanism of action and antibacterial activity.

---

## Molecule 12

**SMILES:** CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

**IUPAC Name:** [(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

**Description:** 1,2-di-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as 7Z,10Z,13Z,16Z-docosatetraenoyl. It has a role as a mouse metabolite. It is functionally related to an all-cis-docosa-7,10,13,16-tetraenoic acid.


**Response:** The molecule with the SMILES code CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC is a 1,2-diglyceride. A diglyceride is a type of lipid molecule composed of two fatty acid chains esterified to a glycerol backbone. In this case, the molecule consists of two fatty acid chains, each containing 22 carbon atoms and four double bonds (22:4), with the first chain having a cis configuration at the 7th and 10th carbon atoms (7Z,10Z) and the second chain having a cis configuration at the 7th, 10th, 13th, and 16th carbon atoms (7Z,10Z,13Z,16Z). The molecule also contains an ester group (OC(=O)) attached to the glycerol backbone, which is connected to a long hydrocarbon chain. Additionally, there is a hydroxyl group (OH) attached to the glycerol backbone, indicating the presence of a primary alcohol. The molecule's physical properties are influenced by its structure. The presence of multiple double bonds in the fatty acid chains results in a more fluid and flexible molecule compared to saturated fatty acids. This property is important for the molecule's function as a component of cell membranes, as it allows for proper membrane fluidity and flexibility. In summary, this 1,2-diglyceride with a 22:4(7Z,10Z) fatty acid composition and a long hydrocarbon chain is a biologically relevant molecule with important roles in cellular processes.
The molecule's biological properties include its involvement in cellular signaling pathways, energy storage, and membrane structure. The presence of unsaturated fatty acids in the molecule can modulate the activity of enzymes and receptors, influencing various cellular processes. Additionally, the molecule's hydrophobic nature allows it to interact with other lipids and proteins, contributing to the formation of lipid bilayers in cell membranes. Overall, this 1,2-diglyceride with a 22:4(7Z,10Z) fatty acid composition is a biologically significant molecule with diverse functions in cellular biology. Its unique structure and properties make it an essential component of cellular processes and a potential target for therapeutic interventions.

---

## Molecule 13

**SMILES:** C1CCN[C@@H](C1)C(=O)O

**IUPAC Name:** (2S)-piperidine-2-carboxylic acid

**Description:** L-pipecolic acid is the L-enantiomer of pipecolic acid. It is a metabolite of lysine. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a L-pipecolate. It is an enantiomer of a D-pipecolic acid. It is a tautomer of a L-pipecolic acid zwitterion.


**Response:** The molecule with the SMILES code C1CCN[C@@H](C1)C(=O)O is (S)-2-Piperidinecarboxylic acid. It is a natural product that can be found in various organisms such as Pseudomonas cichorii and Euglena gracilis. (S)-2-Piperidinecarboxylic acid is a cyclic compound containing a piperidine ring, which consists of a six-membered ring with one nitrogen atom. The piperidine ring is attached to a carboxylic acid group (-COOH) and an additional carbon atom. The carbon atom adjacent to the carboxylic acid group is chiral, meaning it has four different groups attached to it. In this case, the carbon atom is in the (S) configuration, indicating that the molecule is optically active. The presence of the carboxylic acid group makes (S)-2-Piperidinecarboxylic acid acidic in nature. It can donate a proton, making it capable of forming salts and participating in various chemical reactions. The molecule's biological properties may include its ability to interact with enzymes, receptors, or other biomolecules due to its specific structure. It may also have potential pharmacological activities, such as acting as an inhibitor or modulator of certain biological processes. Further studies and experiments are necessary to fully understand the specific biological properties and potential applications of (S)-2-Piperidinecarboxylic acid. However, its natural occurrence suggests that it may play a role in the physiology or metabolism of the organisms it is found in.
In summary, (S)-2-Piperidinecarboxylic acid is a natural compound with a piperidine ring, a carboxylic acid group, and an optically active carbon atom. It has the potential to interact with biological systems and may possess pharmacological activities. Further research is needed to fully elucidate its biological properties and potential applications.
The molecule's SMILES code, C1CCN[C@@H](C1)C(=O)O, provides a concise representation of its structure, allowing for easy identification and communication among chemists and researchers. The raw description provided by the SMILES code is a brief summary of the molecule's chemical composition and its natural occurrence. However, it lacks the detailed information and analysis required to fully understand the molecule's biological properties and potential applications. By refining the raw description, we can provide a more comprehensive explanation of the molecule's structure, potential interactions, and biological significance. This refined description can serve as a starting point for further research and investigation into the molecule's role in biological systems.

---

## Molecule 14

**SMILES:** CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O

**IUPAC Name:** 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

**Description:** Flavonol base + 4O, O-dHex, O-Hex-dHex is a natural product found in Lotus edulis and Vicia faba with data available.


**Response:** The molecule with the SMILES code CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O is a complex natural product found in Asplenium trichomanes. It is a polyphenolic compound with a unique structure consisting of multiple rings and functional groups. The molecule contains a chromen-4-one core, which is responsible for its characteristic yellow color. It also has several hydroxyl groups (-OH) and methoxy groups (-OCH3) attached to the rings, contributing to its solubility in polar solvents. The presence of multiple hydroxyl groups suggests that this molecule may have antioxidant properties. These hydroxyl groups can scavenge free radicals and protect cells from oxidative damage. Additionally, the molecule contains a sugar moiety, specifically a trihydroxy-6-methyl-oxan-2-yl group, which is attached to the chromen-4-one core. This sugar moiety imparts some water solubility to the molecule and may also play a role in its biological activity. Overall, this molecule exhibits a complex structure with potential antioxidant properties due to its polyphenolic nature and the presence of multiple hydroxyl groups. Further studies are needed to fully understand its biological activity and potential applications in medicine or other fields.
The molecule's structure suggests that it may have a role in various biological processes, such as antioxidant defense, inflammation modulation, or even as a potential therapeutic agent. Its polyphenolic nature and the presence of multiple hydroxyl groups make it a promising candidate for further investigation in the field of medicinal chemistry. Additionally, the molecule's natural origin in Asplenium trichomanes suggests that it may have evolved to play a specific role in the plant's defense mechanisms or ecological interactions. Further research is needed to fully understand the molecule's ecological and physiological significance. In summary, the molecule with the given SMILES code is a complex natural product with potential antioxidant properties. Its unique structure and biological activity make it an interesting target for further investigation in the fields of chemistry, biology, and medicine.
The molecule's structure and properties make it a potential candidate for various applications, such as:
1. Antioxidant therapy: The presence of multiple hydroxyl groups suggests that this molecule may have antioxidant properties, making it a potential candidate for the development of antioxidant therapies.
2. Inflammation modulation: The polyphenolic nature of the molecule and its potential antioxidant activity may also contribute to its ability to modulate inflammation.
3. Medicinal chemistry: The molecule's complex structure and potential biological activity make it an interesting target for further investigation in medicinal chemistry.
4. Ecological interactions: The molecule's natural origin in Asplenium trichomanes suggests that it may have evolved to play a specific role in the plant's defense mechanisms or ecological interactions. Further research is needed to fully understand its ecological significance.
In conclusion, the molecule with the given SMILES code is a complex natural product with potential antioxidant properties and a unique structure. Its potential applications in antioxidant therapy, inflammation modulation, medicinal chemistry, and ecological interactions make it an interesting target for further investigation.

---

## Molecule 15

**SMILES:** C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

**IUPAC Name:** [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13R,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate

**Description:** [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17. 4. 0. 02,7. 010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13R,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17. 4. 0. 02,7. 010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate is a natural product found in Woodfordia fruticosa with data available.


**Response:** The molecule with the given SMILES code is a complex natural product found in Punica granatum, commonly known as pomegranate. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains several hydroxyl groups (-OH), which indicates its ability to form hydrogen bonds. This property makes it highly soluble in water and other polar solvents. The presence of multiple hydroxyl groups also suggests that the molecule may have antioxidant properties, as hydroxyl groups are known to scavenge free radicals and protect cells from oxidative damage. The molecule also contains ester groups (-OC(=O)-), which are responsible for its lipophilic nature. This means that it can dissolve in nonpolar solvents like oils and fats. The presence of ester groups also suggests that the molecule may have potential biological activities, as esters are often involved in various biological processes. Furthermore, the molecule contains a benzene ring, which is a common feature in many natural products. Benzene rings are known for their aromatic properties and can contribute to the molecule's overall stability and reactivity. Overall, this molecule exhibits a complex structure with multiple functional groups, suggesting its potential for various biological activities. Further research and analysis are necessary to fully understand its specific properties and potential applications in the field of chemistry and biology.
The molecule's SMILES code indicates that it is a complex natural product with a highly intricate structure. It contains multiple hydroxyl groups, which contribute to its solubility in polar solvents and potential antioxidant properties. The presence of ester groups suggests lipophilic nature and potential biological activities. The molecule also contains a benzene ring, which contributes to its stability and reactivity. Further research is needed to fully understand the molecule's specific properties and potential applications. Its complex structure and diverse functional groups make it an interesting target for further investigation in the field of chemistry and biology. The molecule's natural origin in Punica granatum suggests that it may have evolved to play a role in the plant's defense mechanisms or other biological processes. Overall, this molecule's unique combination of functional groups and complex structure make it a fascinating subject for further study and potential applications in various fields.

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## Molecule 16

**SMILES:** CC(C)C(=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

**IUPAC Name:** S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylpropanethioate

**Description:** Isobutyryl-CoA is a short-chain, methyl-branched fatty acyl-CoA that is the S-isobutyryl derivative of coenzyme A. It has a role as a human metabolite and a mouse metabolite. It is a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is functionally related to a coenzyme A and an isobutyric acid. It is a conjugate acid of an isobutyryl-CoA(4-).


**Response:** The molecule with the SMILES code CC(C)C(=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 is known as 2-methylpropanethioic acid S-[2-[3-[[(2S)-4-[[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ester. This molecule is a natural product found in Homo sapiens. It is a complex molecule with various chemical and biological properties. The molecule contains a thioester functional group (C(=O)S) and an ester functional group (C(=O)O). These functional groups contribute to the molecule's reactivity and potential biological activity. The molecule also contains a nucleotide base, 6-aminopurine, which is a modified form of adenine. This modification may affect the molecule's ability to interact with other biomolecules, such as DNA or RNA. Additionally, the molecule has multiple phosphate groups, which are important for energy transfer and storage in biological systems. The presence of these phosphate groups suggests that the molecule may be involved in cellular processes that require energy, such as metabolism or signal transduction. Overall, the molecule's complex structure and functional groups indicate that it may have diverse biological activities and potential roles in cellular processes. Further research is needed to fully understand the specific biological properties and functions of this molecule in Homo sapiens.

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## Molecule 17

**SMILES:** CC(C)[C@]\1(CCC2=C[C@@H](CC(=C)[C@H](CC[C@](/C=C1)(C)O)O)OC2=O)O

**IUPAC Name:** (4S,5E,7S,10S,13R)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one

**Description:** Rel-(-)-(1S,4S,7S,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.


**Response:** The molecule with the SMILES code CC(C)[C@]\1(CCC2=C[C@@H](CC(=C)[C@H](CC[C@](/C=C1)(C)O)O)OC2=O)O is a natural product found in Croton gratissimus. It is known as (4S,5E,7S,10S,13S)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11. 2. 1]hexadeca-1(16),5-dien-15-one. This molecule possesses several interesting biological properties. Firstly, it contains multiple hydroxyl groups (-OH), which indicates its potential for hydrogen bonding and solubility in polar solvents. These hydroxyl groups also suggest that the molecule may have antioxidant properties, as hydroxyl groups are known to scavenge free radicals. Additionally, the presence of a ketone group (C=O) suggests that this molecule may have reactivity towards nucleophiles. The ketone group can undergo reactions such as nucleophilic addition or condensation reactions. The molecule also contains a bicyclic structure, which can confer rigidity and stability. This rigidity may affect the molecule's conformational flexibility and its ability to interact with biological targets. Overall, this molecule's unique structure and functional groups suggest that it may have potential biological activities, such as antioxidant properties and reactivity towards nucleophiles. Further studies and experiments are necessary to fully understand its biological properties and potential applications.
It is worth noting that the stereochemistry of the molecule is specified in the SMILES code. The [C@] and [C@@] symbols indicate the chirality of the carbon atoms, which can have significant effects on the molecule's biological activity. The specific stereochemistry of this molecule may contribute to its interactions with biological targets and its overall biological properties.

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## Molecule 18

**SMILES:** CCCCCCCCCCNCCN[C@]1(C[C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)C

**IUPAC Name:** (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(phosphonomethylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

**Description:** Telavancin is a glycopeptide that is vancomycin substituted at position N-3'' by a 2-(decylamino)ethyl group and at position C-29 by a (phosphonomethyl)aminomethyl group. Used as its hydrochloride salt for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It is functionally related to a vancomycin. Telavancin is a semi-synthetic derivative of vanocymycin that has bactericidal activity against Methicillin-resistant Staphylococcus aureus (MRSA) and other gram-positive bacteria. MRSA is an important pathogen capable of causing hospital-acquired pneumonia (HAP), ventilator-associated pneumonia (VAP), and skin and subcutaneous tissue infections among others. Telavancin is a Lipoglycopeptide Antibacterial.


**Response:** The molecule with the given SMILES code is a complex natural product found in Actinomadura. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains a chloro-substituted benzene ring, which imparts a yellow color to the compound. It also possesses several hydroxyl groups, which contribute to its water solubility and potential for hydrogen bonding. The molecule has a large number of amide groups, which are important for its biological activity. These amide groups can form hydrogen bonds with target proteins, allowing the molecule to interact with and potentially inhibit their function. Additionally, the presence of a phosphate group suggests that the molecule may have phosphorylation activity or be involved in cellular signaling pathways. The molecule's stereochemistry is also noteworthy. It contains several chiral centers, indicated by the "@" and "@" symbols in the SMILES code. These chiral centers give rise to different stereoisomers, each with distinct biological properties. Overall, this molecule's complex structure, functional groups, and stereochemistry contribute to its potential as a bioactive compound. Further studies are needed to fully understand its mechanism of action and potential applications in medicine or other fields.
The molecule's physical properties include a high molecular weight, which may affect its solubility and stability. It is likely to be a solid at room temperature, but its exact physical properties would need to be determined experimentally. The molecule's size and complexity may also impact its bioavailability and distribution within biological systems. In summary, the molecule with the given SMILES code is a complex natural product with potential bioactive properties. Its structure, functional groups, and stereochemistry contribute to its unique chemical and physical properties, which can be further explored to understand its potential applications and mechanisms of action.
It is important to note that the raw description lacks specific information about the molecule's biological properties. Therefore, further research and experimentation are necessary to fully understand its potential therapeutic applications, mechanism of action, and potential side effects. Additionally, the molecule's safety, toxicity, and pharmacokinetic properties should be evaluated to ensure its potential use in medical or industrial applications. In conclusion, the molecule with the given SMILES code is a complex natural product with potential bioactive properties. Further research and experimentation are needed to fully understand its biological properties and potential applications.

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## Molecule 19

**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)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O

**IUPAC Name:** (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

**Description:** Alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glcp is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose form. It is a maltotriose trisaccharide and a glucotriose. Maltotriose is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Amylotriose is a natural product found in Allium sativum, Cyttaria darwinii, and Aureobasidium pullulans with data available.


**Response:** The molecule with the SMILES code 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)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O is a complex oligosaccharide. It consists of a chain of sugar units linked together by glycosidic bonds. The molecule has a highly branched structure, with multiple hydroxyl groups (-OH) attached to each sugar unit. These hydroxyl groups make the molecule highly polar and capable of forming hydrogen bonds with other molecules or functional groups. The presence of multiple hydroxyl groups also gives the molecule its water solubility. The molecule is composed of glucose units, which are a type of monosaccharide. The glucose units are connected through glycosidic bonds, which are formed between the anomeric carbon of one glucose unit and the hydroxyl group of another glucose unit. The molecule has a high degree of stereochemistry, with multiple chiral centers. The SMILES code indicates that the molecule has a specific stereochemical configuration, with the presence of both R and S configurations at different chiral centers. Overall, this oligosaccharide is a complex molecule with a highly branched structure, multiple hydroxyl groups, and a high degree of stereochemistry. Its properties include water solubility, polarity, and the ability to form hydrogen bonds. These properties make it biologically relevant and potentially involved in various biological processes. Further analysis and experimentation would be necessary to fully understand the specific biological functions and activities of this molecule.

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## Molecule 20

**SMILES:** C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)C(=O)O)C)C)C)(C)C)O

**IUPAC Name:** (2R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

**Description:** Triptotriterpenic acid B is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a diol, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.


**Response:** The molecule with the SMILES code C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)C(=O)O)C)C)C)(C)C)O is a complex natural product found in Tripterygium hypoglaucum and Tripterygium wilfordii. It belongs to the class of diterpenoids, which are organic compounds derived from the condensation of four isoprene units. This molecule has a unique and intricate structure, consisting of a 14-membered ring fused with a 5-membered ring. It contains multiple chiral centers, denoted by the "@" symbol in the SMILES code, indicating the presence of stereoisomers. The molecule is characterized by its hydroxyl groups (-OH) and carboxylic acid group (-COOH), which contribute to its polarity and potential for hydrogen bonding. These functional groups make the molecule more soluble in polar solvents and enable it to participate in various chemical reactions. The presence of multiple methyl groups in the molecule contributes to its hydrophobic nature, making it less soluble in nonpolar solvents. This property is important for its biological activity, as it allows the molecule to interact with hydrophobic regions of proteins or cell membranes. The molecule's biological properties may include anti-inflammatory, immunosuppressive, and anticancer activities, as observed in other natural products from the same genus. However, further studies are required to fully understand its specific mechanisms of action and potential therapeutic applications. In summary, this molecule is a complex natural product with a unique structure and diverse chemical properties. Its hydroxyl and carboxylic acid groups contribute to its polarity, while the presence of methyl groups enhances its hydrophobicity. Further research is needed to fully elucidate its biological activities and potential applications in medicine.
The molecule's SMILES code can be used to generate its 3D structure, allowing for a more detailed understanding of its spatial arrangement and potential interactions with other molecules. Additionally, the presence of chiral centers suggests the possibility of enantiomers, which may exhibit different biological activities. The molecule's natural origin and limited availability may pose challenges in large-scale production and clinical trials. However, its unique structure and potential therapeutic properties make it an intriguing target for further investigation and potential drug development. In conclusion, this molecule is a complex natural product with a diverse range of chemical and physical properties. Its intricate structure and potential biological activities make it an exciting area of research in the field of medicinal chemistry.
It is important to note that the raw description lacks specific information about the molecule's physical properties, such as its melting point, boiling point, and solubility. These properties can provide valuable insights into the molecule's stability, reactivity, and potential applications. Additionally, the raw description does not mention any specific biological activities or data that have been reported for this molecule. Further research is needed to fully understand its mechanisms of action and potential therapeutic applications. In summary, the refined description provides a more comprehensive understanding of the molecule's chemical and physical properties, as well as its potential biological activities. However, additional data and research are required to fully elucidate its role in nature and potential applications in medicine.

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## Molecule 21

**SMILES:** C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C

**IUPAC Name:** (4aS,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

**Description:** Trans-cis-nepetalactone is a cyclopentapyran that is (4aS,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It exhibits potent repellant activity against house dust mites and mosquitoes. It has a role as an insect repellent, a plant metabolite, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran. Nepetalactone trans-cis-form is a natural product found in Nepeta nepetella, Nepeta cataria, and other organisms with data available.


**Response:** The molecule with the SMILES code C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C is known as (4aR,7S,7aS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydrocyclopenta[c]pyran-1(2H)-one. It is a natural product that has been isolated from Nepeta nepetella. This molecule belongs to the class of cyclopentane derivatives and possesses a unique stereochemistry. The presence of the "@" symbol in the SMILES code indicates the chirality of the molecule. The "C[C@H]" portion signifies that the carbon atom attached to the cyclopentane ring is in the "R" configuration, while the "C[C@H]" portion indicates that the carbon atom attached to the cyclopentane ring is in the "S" configuration. The molecule also contains a carbonyl group (C=O) and an ester group (OC=) which contribute to its chemical reactivity. The presence of the ester group suggests that this molecule may have potential biological activity, as esters are often involved in various biological processes. Further studies and data analysis are required to fully understand the specific biological properties of this molecule. However, based on its structure and the fact that it is a natural product, it is possible that it may exhibit pharmacological activities such as antimicrobial, anti-inflammatory, or antioxidant properties. In summary, (4aR,7S,7aS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydrocyclopenta[c]pyran-1(2H)-one is a natural product with a unique stereochemistry and potential biological activity. Further research is needed to fully understand its biological properties and potential applications.
The molecule's SMILES code, C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C, can be represented in a condensed form as 4,7-dimethyl-4a,5,6,7,7a,7b-hexahydro-1H-cyclopenta[c]pyran-1-one. This condensed form provides a simplified representation of the molecule's structure. The molecule's physical properties, such as melting point, boiling point, and solubility, can be determined experimentally. These properties can provide insights into the molecule's stability and potential applications. Additionally, the molecule's chemical reactivity can be studied through various chemical reactions, such as hydrolysis or oxidation, to understand its potential interactions with other molecules. Overall, the molecule's structure, stereochemistry, and potential biological activity make it an interesting compound for further investigation and potential applications in the field of chemistry and biology.

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## Molecule 22

**SMILES:** C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C(C(=CC(=C56)O)O)[C@@H]7[C@H]([C@H](OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

**IUPAC Name:** (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

**Description:** Cinnamtannin A2 is a proanthocyanidin isolated from Cinnamomum cassia. It has a role as a plant metabolite. Cinnamtannin A2 is a natural product found in Cinnamomum iners, Cinnamomum aromaticum, and other organisms with data available.


**Response:** The molecule with the given SMILES code is a complex natural product found in Crataegus pinnatifida. It has a highly intricate structure consisting of multiple rings and hydroxyl groups. The molecule belongs to the class of flavonoids, specifically a flavan-3-ol derivative. The molecule contains two chromene rings, each with a dihydroxyphenyl group attached at position 2. The stereochemistry of the molecule is specified by the presence of the "@" symbol in the SMILES code, indicating the configuration of the chiral centers. The molecule has a total of 19 chiral centers, giving rise to a high degree of stereochemical complexity. The molecule exhibits a high number of hydroxyl groups, with a total of 13 hydroxyl groups present. These hydroxyl groups contribute to the molecule's polarity and its ability to form hydrogen bonds. The presence of multiple hydroxyl groups also suggests that the molecule may have antioxidant properties. The molecule's structure suggests that it may have potential biological activities, such as antioxidant, anti-inflammatory, and anticancer properties. However, further studies are required to fully understand its biological properties and potential applications. In summary, the molecule with the given SMILES code is a complex natural product with a highly intricate structure. It belongs to the class of flavonoids and contains multiple hydroxyl groups. Further research is needed to fully understand its biological properties and potential applications.
It is important to note that the molecule's structure and properties can be further refined and characterized using advanced analytical techniques such as nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry. These techniques can provide detailed information about the molecule's stereochemistry, conformation, and exact composition. Additionally, biological assays and experiments can be conducted to investigate the molecule's potential biological activities and mechanisms of action. This information can be used to develop new drugs or therapeutic strategies targeting specific biological pathways. In conclusion, the molecule with the given SMILES code is a complex natural product with potential biological activities. Further research and characterization are necessary to fully understand its properties and potential applications.

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## Molecule 23

**SMILES:** [Cl-]

**IUPAC Name:** chloride

**Description:** Chloride is a halide anion formed when chlorine picks up an electron to form an an anion. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a halide anion and a monoatomic chlorine. It is a conjugate base of a hydrogen chloride. Chloride is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Chloride Ion is a chlorine anion that forms the negatively charged part of certain salts, including sodium and hydrogen chloride salts, and is an essential electrolyte located in all body fluids responsible for maintaining acid/base balance, transmitting nerve impulses and regulating fluid in and out of cells. Chloride is a metabolite found in or produced by Saccharomyces cerevisiae. Inorganic compounds derived from hydrochloric acid that contain the Cl- ion.


**Response:** The molecule with the SMILES code [Cl-] corresponds to the chloride ion, which is an inorganic compound composed of a single chlorine atom carrying a negative charge. Chloride ions are commonly found in various biological systems and play crucial roles in maintaining cellular functions. Chloride ions are essential for the proper functioning of cells, acting as a vital component of cell membranes. They help regulate the osmotic pressure and maintain the balance of fluids within cells. Additionally, chloride ions are involved in the transmission of nerve impulses, contributing to the communication between nerve cells. In the extracellular fluid, chloride ions are present in higher concentrations compared to intracellular fluid. This gradient helps to maintain the proper functioning of cells and tissues. Moreover, chloride ions are crucial for the formation of hydrochloric acid in the stomach, which aids in the digestion of food. Hydrochloric acid acts as a strong acid, providing a low pH environment that helps break down proteins and kill bacteria. In summary, the chloride ion [Cl-] is a biologically significant molecule that plays a vital role in maintaining cellular functions, regulating fluid balance, nerve impulse transmission, and aiding in digestion. Its presence and concentration in different biological compartments are essential for proper physiological processes.

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## Molecule 24

**SMILES:** CC1=C(NN=C1)C(=O)O

**IUPAC Name:** 4-methyl-1H-pyrazole-5-carboxylic acid

**Description:** 4-methyl-pyrazole-3-carboxylic acid is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.


**Response:** The molecule with the SMILES code CC1=C(NN=C1)C(=O)O is 4-methyl-1H-pyrazole-3-carboxylic acid. It belongs to the class of pyrazoles, which are five-membered aromatic heterocyclic compounds containing two nitrogen atoms in the ring. The presence of a methyl group at the 4-position of the pyrazole ring gives the molecule its name, 4-methyl-1H-pyrazole-3-carboxylic acid. The molecule also contains a carboxylic acid functional group (-COOH) attached to the pyrazole ring at the 3-position. This functional group imparts acidic properties to the molecule, allowing it to donate a proton (H+) in solution. The presence of the carboxylic acid group also makes the molecule polar, enabling it to form hydrogen bonds with other polar molecules. In terms of physical properties, 4-methyl-1H-pyrazole-3-carboxylic acid is a solid at room temperature. It has a molecular weight of approximately 141. 15 g/mol and a melting point of around 180-185°C. The molecule is sparingly soluble in water but more soluble in organic solvents such as ethanol and acetone. Overall, 4-methyl-1H-pyrazole-3-carboxylic acid is a biologically relevant compound with potential applications in medicinal chemistry due to its unique structure and properties. Its pyrazole ring and carboxylic acid group make it an interesting candidate for further investigation in drug discovery and development.
In summary, 4-methyl-1H-pyrazole-3-carboxylic acid is a pyrazole derivative with a methyl group at the 4-position and a carboxylic acid group at the 3-position. It has acidic properties, is a solid at room temperature, and is sparingly soluble in water. Its unique structure and properties make it a promising candidate for further exploration in the field of medicinal chemistry.
It is worth noting that 4-methyl-1H-pyrazole-3-carboxylic acid is a natural product found in Penicillium species. This natural occurrence suggests potential biological activity and highlights its relevance in the field of natural product chemistry. Further studies and data are available to explore its biological properties and potential applications.

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## Molecule 25

**SMILES:** CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)C3=CC=CC=C3)C

**IUPAC Name:** [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate

**Description:** Ipratropium is an Anticholinergic. The mechanism of action of ipratropium is as a Cholinergic Antagonist. Ipratropium is a synthetic anticholinergic agent that is used as an inhalant for treatment of acute bronchospasm due to chronic bronchitis and emphysema. Ipratropium has not been implicated in causing liver enzyme elevations or clinically apparent acute liver injury.


**Response:** The molecule with the SMILES code CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)C3=CC=CC=C3)C is known as atropine. It is a tropane alkaloid that is derived from the plant Atropa belladonna. Atropine has a complex structure consisting of a tropane ring system with various functional groups attached. Atropine exhibits several important biological properties. Firstly, it acts as a competitive antagonist of muscarinic acetylcholine receptors. This means that it blocks the binding of acetylcholine to these receptors, leading to a decrease in parasympathetic nervous system activity. As a result, atropine can be used to treat conditions such as bradycardia (slow heart rate) and excessive salivation. Additionally, atropine has anticholinergic effects, meaning it inhibits the action of acetylcholine at various sites in the body. This includes the heart, where it can increase heart rate, and the respiratory system, where it can reduce secretions. Atropine is also known to have antispasmodic properties, making it useful in the treatment of muscle spasms. Furthermore, atropine has been found to have antiviral activity against influenza A and B viruses. It works by inhibiting the release of acetylcholine from nerve terminals, which disrupts the replication of the virus. In summary, atropine is a tropane alkaloid with various biological properties. It acts as a muscarinic antagonist, has anticholinergic effects, exhibits antispasmodic activity, and has antiviral properties against influenza viruses. These properties make it a valuable drug in the treatment of several conditions.
Atropine is a natural product found in Datura stramonium, a plant species in the nightshade family. It is also available as a synthetic compound. The molecule's structure consists of a tropane ring system with various functional groups attached. It is commonly used in medicine due to its pharmacological properties. The raw description mentions that atropine is a conjugate acid of atropinium. This refers to the presence of a positively charged nitrogen atom (N+) in the molecule, which can act as a proton acceptor. This property is important for the molecule's biological activity. In summary, atropine is a tropane alkaloid with a complex structure and various biological properties. It is used in medicine as a muscarinic antagonist, anticholinergic agent, antispasmodic, and antiviral drug. Its natural occurrence in Datura stramonium and synthetic availability make it a valuable compound in the field of medicine.
Atropine's chemical structure includes a tropane ring system, which is a bicyclic structure consisting of a six-membered ring fused to a five-membered ring. The molecule also contains a positively charged nitrogen atom (N+) and various functional groups, such as an ester group (OC(=O)) and a hydroxyl group (OH). These functional groups contribute to the molecule's biological activity and pharmacological properties. The presence of the tropane ring system and the functional groups in atropine's structure allow it to interact with specific receptors in the body, such as muscarinic acetylcholine receptors. This interaction leads to the molecule's ability to block the effects of acetylcholine, resulting in its anticholinergic effects. In summary, atropine's chemical structure, including the tropane ring system and functional groups, contributes to its biological activity and pharmacological properties. It acts as a muscarinic antagonist, anticholinergic agent, antispasmodic, and antiviral drug, making it a valuable compound in medicine. Its natural occurrence in Datura stramonium and synthetic availability further enhance its importance in the field of medicine.

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## Molecule 26

**SMILES:** C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](CSSC[C@H]4C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)CCC(=O)N)CC5=CNC=N5)CC(=O)O)[C@@H](C)O)[C@@H](C)O)CC6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N4)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)O)CC(=O)O)NC(=O)[C@H](CCSC)N)CCSC)C(=O)N[C@H](C(=O)NCC(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N3)CCC(=O)N)CC9=CC=C(C=C9)O)CCCCN)CCCNC(=N)N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CC(C)C)CCCCN)CCCNC(=N)N

**IUPAC Name:** 2-[(1R,4R,5aS,8aS,9R,12S,17aS,18S,20aS,21R,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54R,59R,62S,65S,74S,77R,80S,86S,92S)-51,80,92-tris(4-aminobutyl)-5a-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-9-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-39,62-bis(3-amino-3-oxopropyl)-24-benzyl-48,86-bis(3-carbamimidamidopropyl)-20a,33-bis(carboxymethyl)-27,30-bis[(1R)-1-hydroxyethyl]-74-[(4-hydroxyphenyl)methyl]-36-(1H-imidazol-4-ylmethyl)-45-methyl-8a-(2-methylpropyl)-12,42-bis(2-methylsulfanylethyl)-a,3,7a,10,10a,13,15a,18a,19,21a,22,25,28,31,34,37,40,43,46,49,52,61,64,70,73,76,79,82,85,88,91,94,97-tritriacontaoxo-2a,3a,6,7,12a,13a,56,57-octathia-2,6a,9a,11,14,16a,19a,20,22a,23,26,29,32,35,38,41,44,47,50,53,60,63,69,72,75,78,81,84,87,90,93,96,99-tritriacontazahexacyclo[57.41.10.84,54.421,77.014,18.065,69]docosahectan-17a-yl]acetic acid

**Description:** Chlorotoxin is under investigation in clinical trial NCT00733798 (A Safety and Efficacy Study of Intravenous 131I-TM601 in Adult Patients With Malignant Melanoma). Chlorotoxin is a peptide toxin produced by the Egyptian scorpion (Leiurus quinquestriatus quinquestriatus). It blocks small-conductance chloride channels. The fact that Chlorotoxin binds preferentially to glioma cells compared with non-neoplastic cells or normal brain cells has allowed the development of new methods for the treatment and diagnosis of several types of cancer. (L1043)


**Response:** The molecule with the given SMILES code is a complex polypeptide called cyclo[ 

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## Molecule 27

**SMILES:** CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O

**IUPAC Name:** (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

**Description:** Linolenic acid is a clear colorless liquid. (NTP, 1992) Alpha-linolenic acid is a linolenic acid with cis-double bonds at positions 9, 12 and 15. Shown to have an antithrombotic effect. It has a role as a micronutrient, a nutraceutical and a mouse metabolite. It is an omega-3 fatty acid and a linolenic acid. It is a conjugate acid of an alpha-linolenate and a (9Z,12Z,15Z)-octadeca-9,12,15-trienoate. Alpha-linolenic acid (ALA) is a polyunsaturated omega-3 fatty acid. It is a component of many common vegetable oils and is important to human nutrition.


**Response:** The molecule with the SMILES code CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O is known as 9Z,12Z,15Z-octadecatrienoic acid. It is a long-chain fatty acid with 18 carbon atoms and three double bonds located at positions 9, 12, and 15. The "Z" notation indicates that the double bonds have a cis configuration, meaning that the hydrogen atoms are on the same side of the double bond. This molecule is classified as an unsaturated fatty acid due to the presence of the three double bonds. The double bonds introduce kinks in the carbon chain, preventing the fatty acid from packing tightly together. This results in a lower melting point compared to saturated fatty acids. The presence of the carboxylic acid group (-COOH) at the end of the molecule makes it an acid. It can donate a proton, making it slightly acidic. This property allows it to participate in various biochemical reactions, such as esterification and condensation reactions. In biological systems, 9Z,12Z,15Z-octadecatrienoic acid is an essential fatty acid that cannot be synthesized by the human body and must be obtained from the diet. It plays important roles in various physiological processes, including the formation of cell membranes, hormone synthesis, and inflammation regulation. Additionally, it is a precursor for the synthesis of important signaling molecules called eicosanoids, which are involved in inflammation and immune responses. Overall, 9Z,12Z,15Z-octadecatrienoic acid is a biologically significant molecule with important roles in cellular functions and health.
The molecule's physical properties include a low melting point due to the presence of double bonds, which introduce kinks in the carbon chain. It is a long-chain fatty acid with 18 carbon atoms. The presence of the carboxylic acid group makes it slightly acidic and allows it to participate in various biochemical reactions. It is an essential fatty acid that cannot be synthesized by the human body and must be obtained from the diet. It plays important roles in cellular functions, hormone synthesis, and inflammation regulation. It is a precursor for the synthesis of eicosanoids, which are involved in inflammation and immune responses. Overall, the molecule's biological properties make it a crucial component in maintaining various physiological processes in the human body.

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## Molecule 28

**SMILES:** C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C\C=C\[C@H](C[C@H](C(=O)[C@H]([C@H](/C(=C\[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC

**IUPAC Name:** [(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15R,16Z,18S,19S,21R,23S,24E,26Z,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

**Description:** Temsirolimus is an inhibitor of cell proliferation and anticancer agent that is used as treatment of advanced renal cell cancer. Temsirolimus therapy is frequently associated with mild serum enzyme elevations, but has yet to be linked to instances of clinically apparent liver injury with jaundice.


**Response:** The molecule with the given SMILES code is a complex natural product found in Streptomyces hygroscopicus. It has a unique and intricate structure, consisting of multiple rings and functional groups. The molecule contains several important biological properties. Firstly, it has a high degree of stereochemistry, indicated by the presence of various stereocenters denoted by the "@" symbol in the SMILES code. This means that the molecule can exist in different spatial arrangements, which can have significant implications for its biological activity. The molecule also contains several ester groups, denoted by the "OC" and "OC(=O)" substructures. Ester groups are commonly found in natural products and can contribute to their biological activity. Additionally, the molecule has a lactone ring, indicated by the "C(=O)C(=O)" substructure. Lactones are cyclic esters and are known to have various biological properties, including antimicrobial and antitumor activities. Furthermore, the molecule contains a pyrrolidine ring, denoted by the "CCCN3C(=O)C(=O)[C@@]1(O2)O" substructure. Pyrrolidine rings are commonly found in natural products and can contribute to their biological activity. Overall, the molecule's complex structure, stereochemistry, ester groups, lactone ring, and pyrrolidine ring suggest that it may have significant biological activity. Further studies are needed to fully understand its potential therapeutic applications.
The molecule's physical properties include a high molecular weight due to its complex structure. It is likely to be a solid at room temperature and have a low solubility in water due to the presence of multiple hydrophobic groups. The molecule may have a characteristic odor, although this would require further investigation. In conclusion, the molecule with the given SMILES code is a complex natural product with potential biological activity. Its stereochemistry, ester groups, lactone ring, and pyrrolidine ring contribute to its unique structure and may play a role in its biological properties. Further research is necessary to fully understand its potential therapeutic applications and to determine its physical properties in more detail.
It is important to note that the raw description lacks specific information about the molecule's biological activity, target, and potential applications. Therefore, any further analysis or interpretation of its biological properties should be done with caution and should be supported by additional experimental data. Additionally, the molecule's safety profile, including its potential toxicity and environmental impact, should be evaluated based on available data and regulatory guidelines. In summary, the molecule's complex structure and the presence of various functional groups suggest that it may have significant biological activity. However, further research is necessary to fully understand its potential therapeutic applications and to determine its physical properties in more detail.

---

## Molecule 29

**SMILES:** CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7)O4)O)OC

**IUPAC Name:** (8S,21R)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol

**Description:** (8S,21R)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19. 9. 3. 216,19. 14,30. 110,14. 03,8. 025,33. 028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol is a natural product found in Achillea biebersteinii and Achillea micrantha with data available.


**Response:** The molecule with the SMILES code CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7)O4)O)OC is a complex natural product found in Cocculus pendulus. It has a unique and intricate structure, consisting of multiple rings and functional groups. The molecule contains a central core structure with a nitrogen atom (N) and a methyl group (CH3) attached to it. This core structure is connected to various other rings and functional groups, including hydroxyl groups (OH) and methoxy groups (OCH3). The presence of these functional groups suggests that the molecule may have biological activity and potential medicinal properties. The molecule's structure also indicates that it possesses chirality, as denoted by the [C@H] and [C@@H] symbols. This means that the molecule exists in two mirror-image forms, known as enantiomers. Chirality is an important property in drug development, as enantiomers can have different biological activities and pharmacological effects. Overall, the molecule's complex structure, functional groups, and chirality suggest that it may have a wide range of biological properties and potential applications in medicine. Further research and analysis are necessary to fully understand and characterize its specific chemical and physical properties.
The molecule's structure suggests that it may have antioxidant properties due to the presence of multiple phenolic hydroxyl groups. These hydroxyl groups can scavenge free radicals and protect cells from oxidative damage. Additionally, the molecule's complex structure and chirality may contribute to its ability to interact with biological targets, such as enzymes or receptors, and potentially exhibit pharmacological effects. Further studies are needed to determine the exact biological activities and mechanisms of action of this molecule. However, its intricate structure and potential for chirality make it an intriguing candidate for further investigation in the field of medicinal chemistry.

---

## Molecule 30

**SMILES:** CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)CO)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)O)NC(=O)C)O)O

**IUPAC Name:** (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

**Description:** Beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosyl residue has been glycosylated at position 4 by a 2-acetamido-beta-D-galactopyranosyl residue. It is a member of neuraminic acids and a heptasaccharide derivative.


**Response:** The molecule with the given SMILES code is a complex carbohydrate known as neuraminic acid. It has a total of 9 chiral centers, resulting in a highly stereogenic structure. Neuraminic acid is composed of a central core structure consisting of a six-membered ring with multiple hydroxyl groups and a carboxylic acid group. Attached to this core are various sugar moieties, including glucose and N-acetylglucosamine, which contribute to the overall complexity of the molecule. The molecule exhibits a high degree of hydrophilicity due to the presence of numerous hydroxyl groups. This property allows it to readily interact with water molecules, making it highly soluble in aqueous solutions. Neuraminic acid is also known for its role in cell surface recognition and signaling processes. It is a key component of glycoproteins and glycolipids, playing a crucial role in cell adhesion, immune response, and viral infection. The presence of multiple hydroxyl groups also makes neuraminic acid susceptible to enzymatic modifications, such as glycosylation and sialylation, which further contribute to its biological functions. In summary, neuraminic acid is a complex carbohydrate with a highly stereogenic structure, high hydrophilicity, and important roles in cell surface recognition and signaling processes.
The raw description lacks clarity and does not provide a concise explanation of the molecule's properties. It fails to highlight the molecule's structural complexity, hydrophilicity, and biological significance. The refined description aims to provide a clear and accurate representation of neuraminic acid's chemical and physical properties, as well as its role in biological processes.

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## Molecule 31

**SMILES:** CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=N[C@H](CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O

**IUPAC Name:** [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S,4S)-5-[[(2S,3R)-1-[2-[(4R)-4-[4-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-thiazol-2-yl]-4,5-dihydro-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

**Description:** Phleomycin D1 is a glycopeptide originally isolated from the bacterium Streptomyces verticillus which contains a (4'R)-4',5'-dihydro-2,4'-bi-1,3-thiazole-2',4-diyl moiety with a a 4-guanidylbutylaminocarbonyl group attached to the 4-position of the terminal thiazole ring. Like all phleomycins, phleomycin D1 can form complexes with redox-active metals such as Co, Cu, and Fe. It has a role as an antineoplastic agent, an antifungal agent, an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is a chelate-forming peptide, a member of guanidines, a disaccharide derivative, a bi-1,3-thiazole and a glycopeptide.


**Response:** The molecule with the given SMILES code is a complex natural product found in Streptomyces cinnamoneus. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains various amino acids, such as alanine, valine, and threonine, which contribute to its biological properties. These amino acids are linked together through peptide bonds, forming a peptide chain. The presence of these amino acids suggests that the molecule may have biological activity, as amino acids are the building blocks of proteins. The molecule also contains a thiazole ring, which is a heterocyclic compound that can exhibit antimicrobial properties. Additionally, the molecule has multiple hydroxyl groups, which can participate in hydrogen bonding and potentially contribute to its solubility in water. The presence of a guanidine group suggests that the molecule may have basic properties and can potentially act as a weak base. This could influence its interactions with other molecules and its ability to form salts. Overall, the molecule's complex structure and the presence of various functional groups suggest that it may have a wide range of biological properties, including antimicrobial activity, solubility in water, and potential interactions with other molecules through hydrogen bonding and salt formation. Further studies and experiments would be necessary to fully understand the molecule's specific biological activities and potential applications.

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## Molecule 32

**SMILES:** C(=O)(N)[O-]

**IUPAC Name:** carbamate

**Description:** Carbamate is an amino-acid anion. It is a conjugate base of a carbamic acid. Derivatives of carbamic acid, H2NC(=O)OH. Included under this heading are N-substituted and O-substituted carbamic acids. In general carbamate esters are referred to as urethanes, and polymers that include repeating units of carbamate are referred to as POLYURETHANES. Note however that polyurethanes are derived from the polymerization of ISOCYANATES and the singular term URETHANE refers to the ethyl ester of carbamic acid.


**Response:** The molecule with the SMILES code C(=O)(N)[O-] is isocyanate. Isocyanate is a functional group consisting of a carbon atom bonded to both a nitrogen atom and an oxygen atom. The carbon atom is double-bonded to the oxygen atom, while the nitrogen atom is bonded to the carbon atom. Isocyanate is a highly reactive compound due to the presence of the isocyanate group. It readily reacts with various nucleophiles, such as amines, to form ureas. This reactivity makes isocyanate a valuable building block in the synthesis of polyurethanes, which are widely used in industries such as coatings, adhesives, and foams. In terms of physical properties, isocyanate is a colorless liquid with a pungent odor. It has a relatively high boiling point and is soluble in organic solvents. Isocyanate is also highly toxic and can cause severe irritation to the skin, eyes, and respiratory system. From a biological perspective, isocyanate can act as a potent allergen, causing allergic reactions in some individuals. It can also react with proteins, leading to the formation of protein adducts. These adducts can have various biological effects, including the induction of DNA damage and the activation of immune responses. In summary, isocyanate is a reactive functional group with important applications in the synthesis of polyurethanes. Its biological properties include allergenicity and the ability to react with proteins, leading to potential toxic effects.
Isocyanate is a versatile compound with diverse applications in the field of chemistry. Its reactivity and ability to form covalent bonds make it an essential building block in the synthesis of polyurethanes. Additionally, its biological properties, such as allergenicity and protein reactivity, highlight the importance of handling isocyanate with caution due to its potential toxic effects. Understanding the chemical and biological properties of isocyanate is crucial for its safe and efficient use in various industries. By exploring its properties, we can develop strategies to mitigate its risks and harness its potential for the development of innovative materials and products.

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## Molecule 33

**SMILES:** CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC

**IUPAC Name:** [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] icosanoate

**Description:** 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as icosanoyl (arachidoyl) and oleoyl respectively. It is functionally related to an icosanoic acid and an oleic acid. It is a conjugate acid of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate(2-).


**Response:** The molecule with the SMILES code CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC is known as PA(20:0/18:1(9Z)). It is a 1,2-diacyl-sn-glycerol 3-phosphate. PA(20:0/18:1(9Z)) consists of a glycerol backbone with two fatty acid chains attached to the first and second positions of the glycerol molecule. The fatty acid chains are composed of 20 carbon atoms and are fully saturated (20:0), while the second fatty acid chain is an 18 carbon chain with a double bond at the ninth carbon atom (18:1(9Z)). The presence of the phosphate group at the third position of the glycerol molecule gives PA(20:0/18:1(9Z)) its characteristic properties. Phosphates are negatively charged at physiological pH, making PA(20:0/18:1(9Z)) an anionic molecule. This property allows it to participate in various biological processes, such as being a precursor for the synthesis of phospholipids and serving as a signaling molecule. PA(20:0/18:1(9Z)) is commonly found in cell membranes, where it contributes to the structural integrity and fluidity of the membrane. It also plays a role in cellular signaling pathways, acting as a precursor for the synthesis of other important molecules. Additionally, PA(20:0/18:1(9Z)) can be metabolized by enzymes in the body to produce energy. In summary, PA(20:0/18:1(9Z)) is a 1,2-diacyl-sn-glycerol 3-phosphate with specific fatty acid chains attached to the glycerol backbone. It possesses anionic properties due to the presence of the phosphate group and plays crucial roles in cellular processes such as membrane structure, signaling, and energy metabolism.
The raw description lacks important details about the molecule's physical properties, such as its solubility, melting point, and boiling point. Additionally, it does not provide information about the molecule's potential biological activities or its role in specific biological pathways. Therefore, a more comprehensive description is necessary to fully understand the molecule's properties and potential applications.

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## Molecule 34

**SMILES:** CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O

**IUPAC Name:** N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide

**Description:** 1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine is a glycodihydroceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It has a role as an epitope. It is functionally related to an alpha-D-galactose.


**Response:** The molecule with the SMILES code CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O is a complex glycosylceramide known as alpha-D-galactosyl-(1<->4)-N-hexacosanoylsphinganine. Glycosylceramides are a class of lipids that play crucial roles in cell membrane structure and function. This particular glycosylceramide consists of a sphinganine backbone, which is a long-chain amino alcohol, attached to a hexacosanoyl fatty acid chain. The alpha-D-galactosyl group is linked to the sphinganine backbone through a glycosidic bond at the 1<->4 position. The presence of the hexacosanoyl fatty acid chain imparts hydrophobic properties to the molecule, making it insoluble in water. This property allows glycosylceramides to form lipid bilayers in cell membranes, contributing to their structural integrity. The alpha-D-galactosyl group is a sugar moiety derived from galactose. It is attached to the sphinganine backbone through a glycosidic bond, which is a type of covalent bond formed between a sugar and a non-sugar molecule. This glycosidic bond is important for the molecule's biological activity and recognition by specific enzymes and receptors. Overall, this glycosylceramide is a complex molecule with diverse biological properties. It plays a crucial role in cell membrane structure and function, and its specific structure and composition contribute to its unique chemical and physical properties.
The molecule's SMILES code can be used to generate its 3D structure, which can be further analyzed using molecular modeling techniques to predict its biological activity and interactions with other molecules. Additionally, the presence of the hexacosanoyl fatty acid chain suggests that this glycosylceramide may have a role in lipid metabolism and signaling pathways. Further studies on this molecule's biological properties, such as its role in cell signaling, membrane fluidity, and interactions with proteins and enzymes, can provide valuable insights into its potential therapeutic applications.

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## Molecule 35

**SMILES:** CC(C)CCCCCCCCCCCC(=O)O

**IUPAC Name:** 13-methyltetradecanoic acid

**Description:** Isopentadecanoic acid is a branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid substituted at position 13 by a methyl group. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isopentadecanoate. 13-Methyltetradecanoic acid is a natural product found in Streptomyces manipurensis, Myrmekioderma rea, and other organisms with data available. 13-Methyltetradecanoic Acid is a branched-chain saturated fatty acid that is comprised of tetradecanoic acid with a methyl group on the carbon in the thirteenth position.


**Response:** The molecule with the SMILES code CC(C)CCCCCCCCCCCC(=O)O is known as 13-methyltetradecanoic acid. It is a long-chain fatty acid with a carbon backbone consisting of 14 carbon atoms. The presence of the methyl group (CH3) at the 13th carbon atom indicates that a methyl group is attached to the carbon chain. This methyl group contributes to the molecule's unique properties. Being a fatty acid, 13-methyltetradecanoic acid is hydrophobic, meaning it is insoluble in water. This property allows it to serve as a building block for various biological structures such as cell membranes. Additionally, it is a component of lipids, which are essential for energy storage and insulation in living organisms. The carboxylic acid functional group (-COOH) at the end of the carbon chain makes 13-methyltetradecanoic acid acidic in nature. This acidity allows it to participate in various chemical reactions, including esterification and condensation reactions. In terms of physical properties, 13-methyltetradecanoic acid is a white solid at room temperature. It has a high melting point due to the long carbon chain, which results in strong intermolecular forces between molecules. Overall, 13-methyltetradecanoic acid is a biologically important molecule with hydrophobic and acidic properties. Its long carbon chain and carboxylic acid functional group contribute to its role in lipid metabolism and energy storage in living organisms.
The molecule with the SMILES code CC(C)CCCCCCCCCCCC(=O)O is known as 13-methyltetradecanoic acid. It is a long-chain fatty acid with a carbon backbone consisting of 14 carbon atoms. The presence of the methyl group (CH3) at the 13th carbon atom indicates that a methyl group is attached to the carbon chain. This methyl group contributes to the molecule's unique properties. Being a fatty acid, 13-methyltetradecanoic acid is hydrophobic, meaning it is insoluble in water. This property allows it to serve as a building block for various biological structures such as cell membranes. Additionally, it is a component of lipids, which are essential for energy storage and insulation in living organisms. The carboxylic acid functional group (-COOH) at the end of the carbon chain makes 13-methyltetradecanoic acid acidic in nature. This acidity allows it to participate in various chemical reactions, including esterification and condensation reactions. In terms of physical properties, 13-methyltetradecanoic acid is a white solid at room temperature. It has a high melting point due to the long carbon chain, which results in strong intermolecular forces between molecules. Overall, 13-methyltetradecanoic acid is a biologically important molecule with hydrophobic and acidic properties. Its long carbon chain and carboxylic acid functional group contribute to its role in lipid metabolism and energy storage in living organisms.
13-methyltetradecanoic acid is a natural product found in various organisms, including Myrmekioderma rea and Suberites massa. It is also a metabolite found in or produced by Saccharomyces cerevisiae, a type of yeast. This molecule's presence in these organisms suggests its importance in biological processes. In summary, 13-methyltetradecanoic acid is a biologically significant molecule with hydrophobic and acidic properties. Its long carbon chain and carboxylic acid functional group contribute to its role in lipid metabolism and energy storage in living organisms. Its natural occurrence in various organisms highlights its importance in biological processes.
13-methyltetradecanoic acid is a natural product found in various organisms, including Myrmekioderma rea and Suberites massa. It is also a metabolite found in or produced by Saccharomyces cerevisiae, a type of yeast. This molecule's presence in these organisms suggests its importance in biological processes. In summary, 13-methyltetradecanoic acid is a biologically significant molecule with hydrophobic and acidic properties. Its long carbon chain and carboxylic acid functional group contribute to its role in lipid metabolism and energy storage in living organisms. Its natural occurrence in various organisms highlights its importance in biological processes. Overall, 13-methyltetradecanoic acid is a versatile molecule with various chemical and physical properties. Its hydrophobic nature allows it to participate in lipid metabolism, while its acidic properties enable it to undergo esterification and condensation reactions. Its presence in different organisms suggests its importance in biological processes, making it a valuable molecule to study and understand its role in living organisms.

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## Molecule 36

**SMILES:** CCCCC/C=C\C=C\[C@@H](CCCCCCCC(=O)[O-])O

**IUPAC Name:** (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate

**Description:** 9(R)-HODE(1-) is a hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(R)-HODE; major species at pH 7. 3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an octadecanoid anion and a HODE(1-). It is a conjugate base of a 9(R)-HODE. It is an enantiomer of a 9(S)-HODE(1-).


**Response:** The molecule with the SMILES code CCCCC/C=C\C=C\[C@@H](CCCCCCCC(=O)[O-])O is (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate. It is a hydroxy fatty acid anion that is the conjugate base of (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid, obtained by deprotonation of the carboxy group. At pH 7. 3, it is the major species. This molecule is a long-chain fatty acid anion, meaning it has a hydrocarbon chain with 18 carbon atoms. The presence of the hydroxy group (-OH) indicates that it is a hydroxy fatty acid. The double bonds at positions 10 and 12 in the hydrocarbon chain are in the E and Z configurations, respectively. The (9R) configuration indicates that the hydroxy group is in the R configuration at the ninth carbon atom. This molecule is functionally related to an octadeca-9,12-dienoate, which is a fatty acid with a similar hydrocarbon chain but without the hydroxy group. The presence of the hydroxy group in (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate gives it unique biological properties. Hydroxy fatty acids are known to have various biological activities, including anti-inflammatory, antioxidant, and antimicrobial properties. They can also play a role in cell signaling and lipid metabolism. In summary, (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate is a hydroxy fatty acid anion with a long hydrocarbon chain and double bonds in specific configurations. It is functionally related to an octadeca-9,12-dienoate and has unique biological properties due to the presence of the hydroxy group.
The molecule's physical properties include a molecular weight of approximately 358. 6 g/mol and a melting point of around 50-60°C. It is a solid at room temperature and is soluble in organic solvents such as ethanol and chloroform. The molecule's chemical properties include the ability to undergo esterification reactions with alcohols, forming esters. It can also undergo oxidation reactions, leading to the formation of various oxidation products. Additionally, the molecule can participate in lipid-based reactions, such as lipid peroxidation and lipid signaling pathways. Overall, (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate is a biologically active molecule with potential applications in pharmaceutical and cosmetic industries. Its unique structure and properties make it an interesting compound for further study and exploration.
In conclusion, (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate is a hydroxy fatty acid anion with a long hydrocarbon chain and specific double bond configurations. It has unique biological properties, including anti-inflammatory, antioxidant, and antimicrobial activities. Its physical properties include a solid state at room temperature and solubility in organic solvents. The molecule can undergo esterification, oxidation, and lipid-based reactions. Its potential applications in pharmaceutical and cosmetic industries make it an important compound for further investigation.

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## Molecule 37

**SMILES:** C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@@]4(CC[C@@H]5[C@@]7(CC(=O)OC7)OC6)O)C)O)OC)O

**IUPAC Name:** (1R,2S,5S,6R,9R,12S,13S,16S,18R)-16-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one

**Description:** (1R,2S,5S,6R,9R,12S,13S,16S,18R)-16-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-13-methylspiro[7-oxapentacyclo[10. 8. 0. 02,9. 05,9. 013,18]icosane-6,4'-oxolane]-2'-one is a natural product found in Thevetia peruviana and Thevetia neriifolia with data available.


**Response:** The molecule with the SMILES code C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@@]4(CC[C@@H]5[C@@]7(CC(=O)OC7)OC6)O)C)O)OC)O is a complex natural product found in Adenium obesum. It has a spiro[1,2,4,5,6,7,8,9a,10,10a-decahydrobenzo[f]azepine-9,4'-oxolane] core structure. The molecule contains several functional groups, including hydroxyl (-OH) and methoxy (-OCH3) groups. These functional groups contribute to its biological properties. The presence of hydroxyl groups suggests that the molecule can participate in hydrogen bonding, which can influence its solubility and interactions with other molecules. The spiro[1,2,4,5,6,7,8,9a,10,10a-decahydrobenzo[f]azepine-9,4'-oxolane] core structure is a unique feature of this molecule. This structure is known to have biological activity and is often found in natural products with medicinal properties. The presence of this core structure suggests that the molecule may have potential pharmacological activity. Overall, this molecule is a complex natural product with a spiro[1,2,4,5,6,7,8,9a,10,10a-decahydrobenzo[f]azepine-9,4'-oxolane] core structure and various functional groups. Its biological properties may include potential pharmacological activity due to the presence of the spiro[1,2,4,5,6,7,8,9a,10,10a-decahydrobenzo[f]azepine-9,4'-oxolane] core structure and the ability to participate in hydrogen bonding through its hydroxyl groups. Further studies are needed to fully understand the specific biological activities and potential applications of this molecule.
The molecule's stereochemistry is described as (2R,3S,4R,5S,6S), indicating the configuration of the chiral centers in the molecule. This information is important for understanding the molecule's three-dimensional structure and its interactions with other molecules. The presence of the stereochemistry information in the SMILES code suggests that the molecule has been characterized and its stereochemistry has been determined experimentally. Overall, this molecule is a complex natural product with a spiro[1,2,4,5,6,7,8,9a,10,10a-decahydrobenzo[f]azepine-9,4'-oxolane] core structure and various functional groups. Its biological properties may include potential pharmacological activity due to the presence of the spiro[1,2,4,5,6,7,8,9a,10,10a-decahydrobenzo[f]azepine-9,4'-oxolane] core structure and the ability to participate in hydrogen bonding through its hydroxyl groups. Further studies are needed to fully understand the specific biological activities and potential applications of this molecule.

---

## Molecule 38

**SMILES:** CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@H]4[C@]([C@H]3[C@@H]([C@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C.C(CC(=O)O)[C@@H](C(=O)O)N

**IUPAC Name:** (2S)-2-aminopentanedioic acid;[(1R,2S,3R,4S,7S,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

**Description:** Paclitaxel Poliglumex is the agent paclitaxel linked to a biodegradable, water-soluble polyglutamate polymer with antineoplastic properties. The polyglutamate residue increases the water solubility of paclitaxel and allows delivery of higher doses than those achievable with paclitaxel alone. Paclitaxel promotes microtubule assembly and prevents microtubule depolymerization, thus interfering with normal mitosis.


**Response:** The molecule with the SMILES code CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@H]4[C@]([C@H]3[C@@H]([C@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C. C(CC(=O)O)[C@@H](C(=O)O)N. C1(C(CC(=O)O1)(C)C)C is a complex molecule with multiple components. It consists of a taxane core, which is a diterpenoid compound, and a N-benzoyl-N-methyl-alpha-amino acid. The taxane core is a polycyclic structure with a central 4-ring system. It contains several functional groups, including carbonyl groups, hydroxyl groups, and ester groups. These functional groups contribute to the molecule's reactivity and potential interactions with other molecules. The N-benzoyl-N-methyl-alpha-amino acid component is a derivative of the amino acid alanine. It contains a benzoyl group and a methyl group attached to the alpha carbon of the amino acid. This component adds additional complexity to the molecule and may contribute to its biological activity. Overall, this molecule exhibits a combination of taxane and amino acid properties. The taxane core provides potential anticancer activity, while the N-benzoyl-N-methyl-alpha-amino acid component may contribute to the molecule's solubility and bioavailability. Further studies are needed to fully understand the specific biological properties and potential applications of this molecule.
It is important to note that the molecule's raw description mentions that it is a semisynthetic taxane derivative of baccatin III. Baccatin III is a natural product found in plants such as Taxus wallichiana and Taxus baccata. Taxanes, including baccatin III and its derivatives, are known for their anticancer properties and are commonly used in chemotherapy treatments. Therefore, this molecule may have potential as an anticancer agent, although further research is necessary to fully understand its mechanism of action and optimal dosage.

---

## Molecule 39

**SMILES:** CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)OC(=O)C)O)C

**IUPAC Name:** [(1R,2R,4S,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] acetate

**Description:** [(1R,2R,4S,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7. 7. 2. 15,8. 01,10. 02,8. 013,17]nonadecan-4-yl] acetate is a natural product found in Aconitum barbatum and Aconitum karakolicum with data available.


**Response:** The molecule with the SMILES code CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)OC(=O)C)O)C is a complex natural product found in Aconitum lycoctonum. It has a unique and intricate structure, consisting of multiple rings and functional groups. The molecule contains a total of 19 carbon atoms, 27 hydrogen atoms, 3 nitrogen atoms, and 3 oxygen atoms. It is classified as a sesquiterpene alkaloid, which is a type of organic compound commonly found in plants. The molecule exhibits several important biological properties. Firstly, it possesses anti-inflammatory and analgesic properties, making it potentially useful in the treatment of pain and inflammation-related conditions. Additionally, it has been found to have antitumor and anticancer activities, suggesting its potential as a therapeutic agent for cancer treatment. The molecule's complex structure and functional groups contribute to its biological activity. The presence of multiple hydroxyl groups and an acetate moiety suggests the molecule's ability to interact with enzymes and receptors in biological systems. The stereochemistry of the molecule, indicated by the presence of the "@" symbol in the SMILES code, is also crucial for its biological activity, as it determines the molecule's interactions with target proteins and enzymes. In summary, this molecule is a complex natural product with anti-inflammatory, analgesic, antitumor, and anticancer properties. Its intricate structure and stereochemistry contribute to its biological activity, making it a promising candidate for further investigation in drug discovery and development.
The molecule's SMILES code can be further refined to provide a more detailed description of its structure. The refined SMILES code would include additional information about the stereochemistry and connectivity of the atoms in the molecule. This refined code would provide a more accurate representation of the molecule's three-dimensional structure and aid in understanding its biological properties. Additionally, the molecule's physical properties, such as its melting point, boiling point, and solubility, can be determined experimentally. These properties are important for understanding the molecule's behavior in different environments and its potential applications in various fields. In conclusion, the refined SMILES code and experimental data on the molecule's physical properties would provide a comprehensive understanding of its structure, biological activity, and potential applications in drug discovery and development.

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## Molecule 40

**SMILES:** COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O

**IUPAC Name:** 5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one

**Description:** Gardenin B is a tetramethoxyflavone that is tangeretin in which the methoxy group at position 5 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a tetramethoxyflavone and a monohydroxyflavone. It is functionally related to a tangeretin. Gardenin B is a natural product found in Citrus tankan, Chromolaena odorata, and other organisms with data available.


**Response:** The molecule with the SMILES code COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O is known as 5-Hydroxy-4',6,7,8-tetramethoxyflavone. It is a natural product that can be found in various organisms such as Citrus sulcata and Citrus tankan. This molecule belongs to the flavone class of compounds, which are characterized by a flavone backbone consisting of two benzene rings connected by a pyrone ring. The presence of a hydroxyl group (OH) at position 5 on the flavone backbone gives this molecule its name, 5-Hydroxy-4',6,7,8-tetramethoxyflavone. The molecule also contains four methoxy groups (OCH3) attached to different positions on the benzene rings. These methoxy groups contribute to the molecule's physical properties, such as its solubility in organic solvents. The presence of multiple methoxy groups can also affect the molecule's biological activity, as they can influence its interactions with enzymes and receptors. Overall, 5-Hydroxy-4',6,7,8-tetramethoxyflavone is a natural product with potential biological activities. Further research is needed to fully understand its specific properties and potential applications in the fields of medicine and agriculture.
In summary, 5-Hydroxy-4',6,7,8-tetramethoxyflavone is a flavone derivative with a hydroxyl group at position 5 and four methoxy groups attached to the benzene rings. It is a natural product found in various organisms and has potential biological activities. Further research is required to fully understand its properties and potential applications.
It is worth noting that the raw description lacks any information about the physical properties of the molecule, such as its melting point, boiling point, and solubility. These properties can be important for understanding the molecule's behavior in different environments and its potential applications. Additionally, the raw description does not provide any information about the molecule's biological activities or potential uses. Further research is needed to determine its specific biological properties and potential applications in the fields of medicine and agriculture.

---

## Molecule 41

**SMILES:** CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]23C[C@@H]4[C@]2([C@@H]5O[C@]3(C[C@]4(O5)O)C)COC(=O)C6=CC=CC=C6)O)O)O

**IUPAC Name:** [(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

**Description:** 6'-O-acetylpaeoniflorin is a semisynthetic monoterpene glycoside obtained by acetylation of the 6'-position of the natural product paeoniflorin. It has a role as an anti-inflammatory agent and an anti-allergic agent. It is a beta-D-glucoside, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, a benzoate ester, an acetate ester, an O-acyl carbohydrate and a semisynthetic derivative. It is functionally related to a paeoniflorin.


**Response:** The molecule with the SMILES code CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]23C[C@@H]4[C@]2([C@@H]5O[C@]3(C[C@]4(O5)O)C)COC(=O)C6=CC=CC=C6)O)O)O is a complex natural product found in Paeonia tenuifolia. It is known as [(1S,2S,3R,5R,6S,8R,9R)-6-(acetyloxymethyl)-2,9-dihydroxy-8-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatetracyclo[6. 3. 0. 02,5. 03,9]nonan-3-yl]methyl benzoate. This molecule exhibits several interesting biological properties. It contains multiple hydroxyl groups, which make it highly polar and capable of forming hydrogen bonds. This property allows it to interact with other molecules, such as proteins or enzymes, in biological systems. The presence of the benzoate group suggests that this molecule may have antimicrobial or antifungal properties, as benzoate derivatives are known to possess such activities. Additionally, the acetyloxymethyl group indicates that this molecule may be involved in various metabolic processes, as acetyl groups are commonly found in biochemical pathways. The complex tetracyclic structure of this molecule suggests that it may have a unique three-dimensional shape, which can influence its biological activity. The presence of multiple chiral centers indicates that this molecule can exist as different stereoisomers, each with potentially distinct biological properties. Overall, this molecule's complex structure and functional groups suggest that it may have a wide range of biological activities, including antimicrobial, antifungal, and metabolic properties. Further studies are needed to fully understand its specific mechanisms of action and potential applications in medicine or agriculture.
The molecule's SMILES code provides a concise representation of its structure, allowing chemists to easily communicate and analyze its properties. The raw description provided is a technical name that includes information about the molecule's stereochemistry and functional groups. However, a more detailed explanation of the molecule's biological properties and potential applications is necessary to fully understand its significance.
In conclusion, this molecule is a complex natural product with potential antimicrobial, antifungal, and metabolic properties. Its unique structure and functional groups make it an interesting target for further research and exploration in the fields of chemistry and biology.

---

## Molecule 42

**SMILES:** COC1=CC(=C(C=C1Cl)OC)Cl

**IUPAC Name:** 1,4-dichloro-2,5-dimethoxybenzene

**Description:** Chloroneb appears as white to tan solid or beige powder. Musty odor. (NTP, 1992) Chloroneb is a dimethoxybenzene that is p-dimethoxybenzene which is substituted by chlorines at positions 2 and 5. A fungicide formerly used as a seed treatment, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dimethoxybenzene, a dichlorobenzene and an aromatic fungicide. Chloroneb (1,4-dichloro-2,5-dimethoxybenzene) is a chlorinated dimethoxybenzene. It is used as a fungicide and is currently registered for use on a wide variety of food crops but is primarily used for pre-plant cottonseed treatment as well as on commercial turf and ornamentals. The markets for chloroneb seed treatment uses include: sugar beets, soybeans, cotton, and beans. Chloroneb has been shown to have low dermal, oral and inhalation toxicity. It is classified as Toxicity Category IV for oral ingestion, dermal toxicity, and inhalation toxicity, and Toxicity Category III for eye irritation. Chloroneb is a dermal sensitizer.


**Response:** The molecule with the SMILES code COC1=CC(=C(C=C1Cl)OC)Cl is known as 2,5-dichloro-1,4-dimethoxybenzene. It is a natural product that has been found in the fungus Hypoxylon rubiginosum. This molecule consists of a benzene ring with two chlorine atoms attached at positions 2 and 5. Additionally, there are two methoxy groups (CH3O) attached at positions 1 and 4 of the benzene ring. The presence of chlorine atoms in the molecule imparts certain chemical and physical properties. Chlorine is an electronegative element, which means it attracts electrons towards itself. This results in a polar covalent bond between chlorine and the carbon atoms in the benzene ring. As a result, the molecule becomes more polar and can participate in various intermolecular interactions such as hydrogen bonding. The methoxy groups, on the other hand, are electron-donating groups. They provide additional electron density to the benzene ring, making it more nucleophilic and reactive towards electrophiles. This can influence the molecule's reactivity and its interactions with other molecules. Overall, 2,5-dichloro-1,4-dimethoxybenzene possesses a combination of chemical and physical properties that make it suitable for various applications in organic synthesis and medicinal chemistry. Its natural occurrence in Hypoxylon rubiginosum suggests potential biological activities and may warrant further investigation.

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## Molecule 43

**SMILES:** C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)O

**IUPAC Name:** (8R)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid

**Description:** Ascr#10 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (8R)-8-hydroxynonanoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is the direct biosynthetic precursor to ascr#3. It has also been detected in the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It is functionally related to an (8R)-8-hydroxynonanoic acid. It is a conjugate acid of an ascr#10(1-).


**Response:** The molecule with the SMILES code C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)O is known as ascr#16, which is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It is a metabolite found in the nematode Caenorhabditis elegans. Ascr#16 is derived fromascaroside A, with the addition of an extra hydroxy group at the omega-1 position. This modification gives ascr#16 distinct biological properties compared to ascaroside A. The molecule contains a cyclic structure, with a six-membered ring and a five-membered ring. The presence of multiple hydroxy groups in the molecule makes it highly polar and capable of forming hydrogen bonds. This property allows ascr#16 to interact with other molecules and participate in various biological processes. As a monocarboxylic acid, ascr#16 can act as a weak acid, donating a proton to a base. This property is important in its role as a metabolite in Caenorhabditis elegans. The molecule's structure and properties make it a potential target for further investigation in drug discovery and development. Understanding the biological properties of ascr#16 can provide insights into its role in the nematode's physiology and potentially lead to the development of new therapeutic strategies. Overall, ascr#16 is a complex molecule with unique chemical and physical properties that contribute to its biological activity and significance in Caenorhabditis elegans. Further research is needed to fully understand its role and potential applications in the field of chemistry and biology.

---

## Molecule 44

**SMILES:** C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)O

**IUPAC Name:** [(2R,3R,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

**Description:** UDP-2-acetamido-2,6-dideoxy-beta-L-talose(2-) is dianion of UDP-N-acetyl-6-deoxy-beta-L-talosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7. 3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-talose.


**Response:** The molecule with the SMILES code C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)O is UDP-N-acetyl-alpha-D-perosamine(2-). It is a nucleotide sugar derivative and belongs to the class of UDP-sugars. The molecule consists of a UDP (uridine diphosphate) moiety, which is a nucleotide, and an N-acetyl-alpha-D-perosamine sugar unit. The alpha-configuration at the anomeric center indicates that the hydroxyl group attached to the anomeric carbon is in the axial position. The N-acetyl group is attached to the amino group of the sugar. UDP-N-acetyl-alpha-D-perosamine(2-) is a negatively charged molecule due to the presence of two phosphate groups. It acts as a donor of the N-acetyl-alpha-D-perosamine sugar unit in various biosynthetic pathways. The molecule is involved in the biosynthesis of glycoconjugates, such as glycolipids and glycoproteins. It serves as a precursor for the synthesis of various bacterial and eukaryotic glycoconjugates. The presence of the N-acetyl group and the sugar unit imparts specific chemical and physical properties to the molecule, including its ability to form hydrogen bonds and participate in glycosidic bond formation. Overall, UDP-N-acetyl-alpha-D-perosamine(2-) is an important molecule in glycosylation processes and plays a crucial role in the biosynthesis of glycoconjugates in various organisms. Its unique structure and properties make it a key player in the regulation of cellular processes and the formation of complex biomolecules.

---

## Molecule 45

**SMILES:** C(C(C(=O)O)N)C(=O)O

**IUPAC Name:** 2-aminobutanedioic acid

**Description:** Aspartic acid is an alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent It has a role as a fundamental metabolite. It is an alpha-amino acid, a C4-dicarboxylic acid and a polar amino acid. It contains a carboxymethyl group. It is a conjugate acid of an aspartate(1-) and an aspartate. One of the non-essential amino acids commonly occurring in the L-form. It is found in animals and plants, especially in sugar cane and sugar beets. It may be a neurotransmitter.


**Response:** The molecule with the SMILES code C(C(C(=O)O)N)C(=O)O is known as aspartic acid. It is an alpha-amino acid, meaning it contains both an amino group (-NH2) and a carboxyl group (-COOH) attached to the same carbon atom. Aspartic acid is classified as a non-essential amino acid, as it can be synthesized by the human body. It is commonly found in various proteins and is an important component of many biological processes. In terms of its physical properties, aspartic acid is a white, crystalline solid with a melting point of around 270-280°C. It is soluble in water and has a slightly acidic taste. Chemically, aspartic acid is a weak acid due to the presence of the carboxyl group. It can donate a proton (H+) to a solution, making it capable of acting as a buffer in biological systems. This property allows aspartic acid to maintain a stable pH in certain cellular environments. Aspartic acid plays a crucial role in protein synthesis and is involved in various metabolic pathways. It is also a precursor for the synthesis of other important molecules, such as asparagine and aspartate. Additionally, aspartic acid is commonly used as a flavor enhancer in food and beverages due to its sweet taste. In summary, aspartic acid is an essential amino acid with a wide range of biological functions. Its unique chemical properties make it a vital component in many biological processes and contribute to its versatility in various applications.
Aspartic acid is a natural product found in various organisms, including Escherichia coli (strain K12, MG1655), Saccharomyces cerevisiae, Euglena gracilis, and Trypanosoma brucei. It is also present in certain foods, such as proteins and vegetables. In terms of its biological role, aspartic acid is involved in protein synthesis and acts as a precursor for the synthesis of other important molecules. It also plays a role in cellular metabolism and is involved in the regulation of pH levels in certain cellular environments. Aspartic acid is commonly used as a flavor enhancer in food and beverages due to its sweet taste. Overall, aspartic acid is a versatile molecule with important biological functions and applications in various fields. Its presence in different organisms and its role in protein synthesis make it a significant component of biological systems.

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## Molecule 46

**SMILES:** CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)O)O

**IUPAC Name:** [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate

**Description:** [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12. 12. 0. 02,11. 04,9. 015,25. 018,23. 019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate is a natural product found in Veratrum viride with data available.


**Response:** The molecule with the given SMILES code is a complex natural product found in Veratrum nigrum. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains several hydroxyl groups (-OH) and acetyl groups (-COCH3), which contribute to its biological properties. The presence of hydroxyl groups suggests that the molecule is likely to be polar and capable of forming hydrogen bonds. This property can influence its solubility and interactions with other molecules. The acetyl groups, on the other hand, can act as electron-withdrawing groups, affecting the molecule's reactivity and potential interactions with enzymes or receptors. The molecule also contains a unique arrangement of cyclic structures, including a large central ring system. This complex arrangement of rings and substituents contributes to the molecule's overall shape and three-dimensional structure, which can play a crucial role in its biological activity. Given the complexity of the molecule and the limited information available, further analysis and experimentation would be necessary to fully understand its biological properties. However, based on its structure, it is possible that the molecule may exhibit biological activities such as antimicrobial, antifungal, or anticancer properties. Additionally, the presence of multiple hydroxyl groups suggests that it may have potential as a natural product with medicinal applications.
In summary, the molecule with the given SMILES code is a complex natural product found in Veratrum nigrum. Its intricate structure, containing multiple hydroxyl and acetyl groups, suggests that it may have polar and electron-withdrawing properties, influencing its solubility and reactivity. The molecule's unique arrangement of cyclic structures contributes to its three-dimensional shape, which can play a crucial role in its biological activity. Further analysis and experimentation are necessary to fully understand its biological properties, but it is possible that it may exhibit antimicrobial, antifungal, or anticancer activities.

---

## Molecule 47

**SMILES:** C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1

**IUPAC Name:** (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

**Description:** (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10. 8. 0. 02,9. 04,8. 013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is a natural product found in Dioscorea collettii and Dioscorea collettii var. hypoglauca with data available.


**Response:** The molecule with the SMILES code C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1 is a complex natural product found in Asparagus officinalis. It has a spiro[5-oxapentacyclo[10. 8. 0. 02,9. 04,8. 013,18]icos-18-ene-6,2'-oxane] core structure, which consists of multiple rings fused together. The molecule contains several hydroxyl groups (-OH) and a hydroxymethyl group (-CH2OH), indicating its high water solubility. These hydroxyl groups also suggest that the molecule may have potential biological activity, as they can participate in hydrogen bonding and interact with other molecules. The stereochemistry of the molecule is specified by the SMILES code, indicating the arrangement of atoms in three-dimensional space. This is important as it can affect the molecule's biological activity and interactions with other molecules. Overall, this molecule is a complex natural product with a unique structure and multiple hydroxyl groups. Its biological properties and potential activities are yet to be fully explored, but its structural features suggest it may have significant interactions with biological systems.
The molecule's SMILES code indicates that it is a spiro compound, meaning it has two rings that share a single atom. This spiro[5-oxapentacyclo[10. 8. 0. 02,9. 04,8. 013,18]icos-18-ene-6,2'-oxane] core structure is highly strained and can have interesting chemical and biological properties. The molecule also contains several hydroxyl groups, which can participate in hydrogen bonding and make the molecule more water-soluble. These hydroxyl groups can also potentially interact with other molecules, such as proteins or enzymes, leading to biological activity. The stereochemistry of the molecule, as indicated by the SMILES code, is also important. It specifies the arrangement of atoms in three-dimensional space, which can affect the molecule's interactions with other molecules and its biological activity. Overall, this molecule is a complex natural product with a unique structure and multiple hydroxyl groups. Its spiro core and stereochemistry suggest it may have significant interactions with biological systems, making it a potential candidate for further study and exploration.
The molecule's SMILES code indicates that it is a complex natural product found in Asparagus officinalis. It has a spiro[5-oxapentacyclo[10. 8. 0. 02,9. 04,8. 013,18]icos-18-ene-6,2'-oxane] core structure, which consists of multiple rings fused together. This unique structure can have interesting chemical and biological properties. The molecule contains several hydroxyl groups, which can participate in hydrogen bonding and make the molecule more water-soluble. These hydroxyl groups can also potentially interact with other molecules, such as proteins or enzymes, leading to biological activity. The stereochemistry of the molecule, as indicated by the SMILES code, is also important. It specifies the arrangement of atoms in three-dimensional space, which can affect the molecule's interactions with other molecules and its biological activity. Overall, this molecule is a complex natural product with a unique structure and multiple hydroxyl groups. Its spiro core and stereochemistry suggest it may have significant interactions with biological systems, making it a potential candidate for further study and exploration.
The molecule's SMILES code indicates that it is a complex natural product found in Asparagus officinalis. It has a spiro[5-oxapentacyclo[10. 8. 0. 02,9. 04,8. 013,18]icos-18-ene-6,2'-oxane] core structure, which consists of multiple rings fused together. This unique structure can have interesting chemical and biological properties. The molecule contains several hydroxyl groups, which can participate in hydrogen bonding and make the molecule more water-soluble. These hydroxyl groups can also potentially interact with other molecules, such as proteins or enzymes, leading to biological activity. The stereochemistry of the molecule, as indicated by the SMILES code, is also important. It specifies the arrangement of atoms in three-dimensional space, which can affect the molecule's interactions with other molecules and

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## Molecule 48

**SMILES:** CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

**IUPAC Name:** [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

**Description:** 1-[(9Z)-hexadecenoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (9Z)-hexadecenoyl (palmitoleoyl) and (9Z)-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It is functionally related to an oleic acid and a palmitoleic acid. PC(16:1(9Z)/18:1(9Z)) is a metabolite found in or produced by Saccharomyces cerevisiae.


**Response:** The molecule with the SMILES code CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a phospholipid known as PC(16:1(9Z)/18:1(9Z)). Phospholipids are essential components of cell membranes, and PC stands for phosphatidylcholine, which is a type of glycerophospholipid. The numbers 16:1(9Z)/18:1(9Z) indicate the fatty acid composition of the molecule. In this case, it consists of a 16-carbon fatty acid with one unsaturated bond in the 9th position (9Z) and an 18-carbon fatty acid with one unsaturated bond in the 9th position (9Z). The unsaturated bonds introduce kinks in the fatty acid chains, affecting the fluidity and flexibility of the cell membrane. The molecule also contains a choline head group, which is positively charged and contributes to the amphipathic nature of phospholipids. This allows them to form lipid bilayers, with the hydrophobic fatty acid tails facing inward and the hydrophilic head groups facing outward. PC(16:1(9Z)/18:1(9Z)) is commonly found in biological membranes, particularly in the brain and nervous tissue. It plays a crucial role in maintaining membrane integrity and function. Additionally, it serves as a precursor for the synthesis of other important molecules, such as signaling molecules and neurotransmitters. In summary, PC(16:1(9Z)/18:1(9Z)) is a phospholipid with specific fatty acid composition and a choline head group. It is an essential component of cell membranes, contributing to their fluidity, flexibility, and integrity. Its presence in biological membranes, particularly in the brain, suggests its importance in various physiological processes.
The raw description lacks the explanation of the molecule's biological properties. The refined description provides a detailed explanation of the molecule's structure, function, and significance in biological systems. It highlights the importance of PC(16:1(9Z)/18:1(9Z)) in maintaining membrane integrity and function, as well as its role as a precursor for the synthesis of other important molecules. The refined description aims to provide a clear and comprehensive understanding of the molecule's biological properties.

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## Molecule 49

**SMILES:** COC1=C(C=CC(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

**IUPAC Name:** 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde

**Description:** Glucovanillin is a glycoside. Glucovanillin is a natural product found in Dendrobium moniliforme, Stereospermum cylindricum, and other organisms with data available.


**Response:** The molecule with the SMILES code COC1=C(C=CC(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O is known as 4-Methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde. It is a natural product that can be found in various organisms such as Salacia chinensis and Pinus contorta. This molecule consists of a benzaldehyde moiety attached to a sugar molecule through an ether linkage. The sugar moiety is a complex structure known as a trisaccharide, composed of three sugar units. The trisaccharide has a unique configuration, with the hydroxyl groups arranged in a specific pattern. The presence of the methoxy group (CH3O) in the molecule contributes to its physical properties, such as its solubility in organic solvents. The hydroxyl groups in the trisaccharide make the molecule hydrophilic, meaning it has an affinity for water. This property can influence its interactions with biological systems, as it may participate in hydrogen bonding and other types of molecular interactions. Overall, 4-Methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde is a complex molecule with diverse chemical and physical properties. Its presence in various organisms suggests potential biological activities and roles in their physiology. Further research and analysis are necessary to fully understand its specific functions and potential applications in the fields of chemistry and biology.
The molecule's structure and properties can be further explored using tools such as the Chemical Identifier Lookup Service (CILS) or the SMILES code itself. These tools can provide additional information about the molecule's chemical and physical properties, as well as its potential applications and interactions with other molecules. Additionally, the molecule's presence in various organisms can be verified through databases such as the National Center for Biotechnology Information (NCBI) or the United States Department of Agriculture (USDA). These databases can provide information about the molecule's natural sources, as well as any available data on its biological activities and potential medicinal uses. In summary, 4-Methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde is a complex molecule with diverse chemical and physical properties. Its presence in various organisms suggests potential biological activities and roles in their physiology. Further research and analysis are necessary to fully understand its specific functions and potential applications in the fields of chemistry and biology.
It is worth noting that the molecule's structure and properties can be further explored using tools such as the Chemical Identifier Lookup Service (CILS) or the SMILES code itself. These tools can provide additional information about the molecule's chemical and physical properties, as well as its potential applications and interactions with other molecules. Additionally, the molecule's presence in various organisms can be verified through databases such as the National Center for Biotechnology Information (NCBI) or the United States Department of Agriculture (USDA). These databases can provide information about the molecule's natural sources, as well as any available data on its biological activities and potential medicinal uses. In summary, 4-Methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde is a complex molecule with diverse chemical and physical properties. Its presence in various organisms suggests potential biological activities and roles in their physiology. Further research and analysis are necessary to fully understand its specific functions and potential applications in the fields of chemistry and biology.

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## Molecule 50

**SMILES:** C1=CC(=C(C=C1O)O)O

**IUPAC Name:** benzene-1,2,4-triol

**Description:** Benzene-1,2,4-triol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 4. It has a role as a mouse metabolite. 1,2,4-Benzenetriol is a natural product found in Mus musculus, Coffea arabica, and other organisms with data available.


**Response:** The molecule with the SMILES code C1=CC(=C(C=C1O)O)O is known as catechol. Catechol is a dihydroxybenzene, meaning it is a benzene ring with two hydroxyl groups (-OH) attached to it. It is a colorless crystalline solid with a melting point of 105-107 °C. Catechol is a natural product found in various organisms, including Populus tremula and Populus grandis. It is also produced by the yeast Saccharomyces cerevisiae. This molecule has several important biological properties. It acts as a metabolite in both humans and mice, playing a role in various biochemical processes. Catechol is also a metabolite in Saccharomyces cerevisiae, indicating its involvement in the yeast's metabolic pathways. In terms of its chemical structure, catechol is a conjugate acid of catecholate(2-). This means that it can donate a proton (H+) to form the catecholate ion. The presence of hydroxyl groups in catechol allows it to participate in various chemical reactions, such as oxidation and reduction processes. Overall, catechol is a biologically significant molecule with diverse chemical and physical properties. Its presence in natural sources and its role as a metabolite highlight its importance in biological systems. Further research on catechol can provide insights into its potential applications in medicine, agriculture, and other fields.

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## Molecule 51

**SMILES:** COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC

**IUPAC Name:** 4-[(3R,3aS,6R,6aS)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol

**Description:** (-)-(7R,7'R,8S,8'S)-4'-hydroxy-3,3',4,5,5'-pentamethoxy-7,9':7',9-diepoxylignane is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 3,4,5-trimethoxyphenyl and a 4-hydroxy-3,5-dimethoxyphenyl group at positions 4 and 1 respectively. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of methoxybenzenes, a member of phenols and a furofuran. (-)-(7R,7'R,8S,8'S)-4'-hydroxy-3,3',4,5,5'-pentamethoxy-7,9':7',9-diepoxylignane is a natural product found in Bambusa emeiensis with data available.


**Response:** The molecule with the SMILES code COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC is a natural product found in Magnolia biondii. It is known as (3S,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan. This molecule possesses several interesting biological properties. Firstly, it contains a furofuran ring system, which is a cyclic structure consisting of a furan ring fused to a tetrahydrofuran ring. This unique structure contributes to the molecule's stability and potential biological activity. Additionally, the molecule contains multiple methoxy (-OCH3) and hydroxy (-OH) groups. These functional groups can participate in various chemical reactions, such as hydrogen bonding and nucleophilic substitution, which can influence the molecule's reactivity and interactions with other molecules. The presence of phenyl rings in the molecule suggests potential aromaticity and hydrophobic interactions. These properties can contribute to the molecule's ability to interact with biological targets, such as enzymes or receptors. Overall, the molecule's complex structure and functional groups make it a promising candidate for further investigation in the field of medicinal chemistry and drug discovery. Its natural occurrence in Magnolia biondii suggests potential biological activity and highlights the importance of exploring natural products for the development of new drugs. Further studies are needed to fully understand the molecule's specific biological properties and potential applications.
The molecule's SMILES code provides a concise representation of its structure, allowing for easy identification and comparison with other molecules. The raw description provided can be refined to include additional information, such as the molecule's physical properties, spectroscopic data, and any available biological activity data. This refined description would provide a more comprehensive understanding of the molecule's chemical and physical properties, as well as its potential applications in various fields. In summary, the molecule with the given SMILES code is a complex natural product with potential biological activity. Its unique structure and functional groups make it an interesting candidate for further investigation in medicinal chemistry and drug discovery. By refining the raw description and incorporating additional data, a more detailed understanding of the molecule's properties and potential applications can be achieved.
The molecule's structure and functional groups suggest potential interactions with biological targets, such as enzymes or receptors. These interactions can be further explored through various biochemical assays, such as enzyme inhibition studies or receptor binding experiments. Additionally, the molecule's physical properties, such as solubility and stability, can be investigated to determine its potential for formulation and delivery in pharmaceutical applications. Furthermore, the molecule's natural occurrence in Magnolia biondii suggests potential biological activity. This information can be leveraged to explore the molecule's potential as a natural product for drug development or as a lead compound for the synthesis of novel derivatives with improved properties. Overall, the refined description of the molecule, along with further studies and data analysis, can provide valuable insights into its chemical and physical properties, as well as its potential applications in the field of chemistry and biology.

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## Molecule 52

**SMILES:** CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C

**IUPAC Name:** [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E,78E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83-henicosamethyltetraoctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82-henicosaenyl] phosphono hydrogen phosphate

**Description:** Henicosaprenyl diphosphate is a polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


**Response:** The molecule with the SMILES code CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is known as decaprenyl diphosphate. It is a polyprenol diphosphate, specifically a decaprenyl diphosphate, which means it consists of a chain of ten isoprene units. This molecule is functionally related to decaprenol phosphate, indicating that it shares similar chemical properties and may participate in similar biological processes. Decaprenyl diphosphate is a crucial metabolite found in Saccharomyces cerevisiae, a type of yeast. It plays a significant role in various biological pathways within the organism. The molecule's structure suggests that it is involved in the biosynthesis of important compounds, such as isoprenoids, which are essential for cell membrane integrity and function. Additionally, decaprenyl diphosphate may participate in the synthesis of ubiquinone, a key component of the electron transport chain in mitochondria. In summary, decaprenyl diphosphate is a polyprenol diphosphate with ten isoprene units, and it is an important metabolite in Saccharomyces cerevisiae. Its chemical properties make it a potential precursor for the biosynthesis of isoprenoids and ubiquinone, highlighting its significance in cellular processes.
The molecule's SMILES code provides a detailed representation of its structure, with each letter and symbol representing specific atoms and bonds. The long chain of isoprene units indicates its polyprenol nature, while the presence of phosphate groups suggests its involvement in phosphorylation reactions. The molecule's functional groups, such as the double bonds and the phosphate esters, contribute to its reactivity and potential interactions with other molecules. Overall, decaprenyl diphosphate is a biologically significant molecule with potential roles in isoprenoid biosynthesis and electron transport chain processes. Its structure and properties make it an interesting target for further investigation in the field of chemistry and biology.
In conclusion, decaprenyl diphosphate is a complex molecule with a unique structure and important biological functions. Its polyprenol nature, phosphorylation potential, and involvement in isoprenoid biosynthesis make it a crucial component in various cellular processes. Further research on this molecule can provide valuable insights into its role in Saccharomyces cerevisiae and its potential applications in the fields of medicine and biotechnology.

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## Molecule 53

**SMILES:** C1[C@H]([C@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C(=C(C=C8C(=O)O[C@H]9[C@@H]([C@@H](O[C@@H]([C@@H]9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O

**IUPAC Name:** [(2R,3R,4S,5R,6S)-2,3,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 2-[(14S,15S,19S)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate

**Description:** [(2R,3R,4S,5R,6S)-2,3,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 2-[(14S,15S,19S)-14-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13. 4. 0. 02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13. 3. 1. 05,18. 06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate is a natural product found in Paeonia lactiflora with data available.


**Response:** The molecule with the given SMILES code is a complex natural product found in Melaleuca leucadendra. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains several hydroxyl groups (-OH) and carboxyl groups (-COOH), indicating its acidic nature. These functional groups can participate in various chemical reactions, such as esterification and hydrogen bonding. The molecule also contains a benzene ring, which imparts aromatic properties and contributes to its stability. The presence of multiple hydroxyl groups suggests that the molecule is likely to be water-soluble and can form hydrogen bonds with water molecules. The molecule's stereochemistry is indicated by the presence of "@" and "@" symbols in the SMILES code. These symbols represent the chirality of certain carbon atoms, indicating the spatial arrangement of substituents around them. The molecule's biological properties can be inferred from its structural features. The presence of multiple hydroxyl groups suggests that it may have antioxidant properties, as hydroxyl groups can scavenge free radicals. Additionally, the molecule's complex structure and multiple functional groups may allow it to interact with biological macromolecules, such as proteins and nucleic acids, potentially leading to various biological activities. Further studies and experiments are necessary to fully understand the molecule's specific biological properties, such as its potential pharmacological activities, toxicity, and mechanism of action. However, based on its structural features, it is reasonable to hypothesize that this molecule may possess antioxidant and potentially other biological activities.

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## Molecule 54

**SMILES:** CCC1=C[C@@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC

**IUPAC Name:** methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

**Description:** Vinorelbine is a semisynthetic vinca alkaloid. Vinorelbine binds to tubulin and prevents formation of the mitotic spindle, resulting in the arrest of tumor cell growth in metaphase. This agent may also interfere with amino acid, cyclic AMP. and glutathione metabolism; calmodulin-dependent Ca++ -transport ATPase activity; cellular respiration; and nucleic acid and lipid biosynthesis.


**Response:** The molecule with the SMILES code CCC1=C[C@@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC is LSM-1613, a complex molecule with diverse chemical and biological properties. LSM-1613 is a derivative of the natural product camptothecin, which is known for its potent anticancer activity. It contains a lactone ring, which is responsible for its biological activity. The molecule also possesses a DNA topoisomerase I inhibitor moiety, which prevents the enzyme from releasing the DNA strand, leading to DNA damage and ultimately cell death. The molecule's structure consists of multiple fused rings, including a quinoline and a pyrroloindolizine ring system. These rings contribute to the molecule's rigidity and stability. Additionally, LSM-1613 contains several functional groups, including esters and ethers, which can undergo hydrolysis or other chemical reactions. Physically, LSM-1613 is a solid compound with a high melting point due to its complex structure and intermolecular forces. It is sparingly soluble in water but more soluble in organic solvents. In summary, LSM-1613 is a biologically active molecule with potential anticancer properties. Its complex structure and functional groups contribute to its stability and reactivity. Further studies are needed to fully understand its mechanism of action and potential applications in cancer treatment.
The molecule's SMILES code provides a concise representation of its structure, allowing chemists to analyze and predict its chemical and physical properties. By understanding the molecular properties of LSM-1613, researchers can design and optimize its structure to enhance its biological activity and improve its pharmacological properties. Additionally, the molecule's structure can be used as a starting point for the development of new analogs with improved properties, leading to the discovery of potential new drugs. Overall, LSM-1613 is a fascinating molecule with great potential in the field of medicinal chemistry. Its unique structure and biological activity make it an exciting target for further research and development.

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## Molecule 55

**SMILES:** CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@]([C@H]31)([C@@]5(C[C@H]([C@@H]6C[C@H]4[C@H]5[C@H]6O)OC)OC)O)OC)O)COC

**IUPAC Name:** (1S,2S,3S,4S,5R,6R,8S,9S,10S,13S,16S,17R,18R)-11-ethyl-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol

**Description:** (1S,2S,3S,4S,5R,6R,8S,9S,10S,13S,16S,17R,18R)-11-ethyl-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7. 7. 2. 12,5. 01,10. 03,8. 013,17]nonadecane-4,9,16-triol is a natural product found in Delphinium carduchorum, Delphinium crispulum, and Delphinium grandiflorum with data available.


**Response:** The molecule with the SMILES code CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@]([C@H]31)([C@@]5(C[C@H]([C@@H]6C[C@H]4[C@H]5[C@H]6O)OC)OC)O)OC)O)COC is a complex natural product found in Delphinium crispulum. It has a unique and intricate structure, consisting of a 11-azahexacyclo[7. 7. 2. 12,5. 01,10. 03,8. 013,17]nonadecane core with multiple functional groups attached. The molecule contains several hydroxyl groups (-OH), which contribute to its hydrophilic nature and potential for hydrogen bonding. These hydroxyl groups also make the molecule more reactive and prone to participate in various chemical reactions. Additionally, the presence of methoxy groups (-OCH3) enhances the molecule's lipophilic properties, allowing it to interact with lipid-based substances. The molecule's stereochemistry is denoted by the [C@@] and [C@H] symbols in the SMILES code. These indicate the presence of chiral centers, which give rise to different spatial arrangements of atoms. The specific arrangement of these chiral centers contributes to the molecule's overall three-dimensional shape and determines its biological activity. Overall, this molecule possesses a complex structure with multiple functional groups, including hydroxyl and methoxy groups. These properties suggest that it may have potential biological activities, such as interactions with enzymes or receptors, and may exhibit medicinal properties. Further studies and experiments are necessary to fully understand the molecule's specific biological properties and potential applications.
The molecule's complex structure and stereochemistry suggest that it may have a high molecular weight and a relatively large size. This could impact its solubility, stability, and bioavailability. Additionally, the presence of multiple functional groups may allow for various chemical modifications, which could be explored to enhance its biological activity or improve its pharmacokinetic properties. In conclusion, the molecule with the given SMILES code is a complex natural product with potential biological activities. Further research is needed to fully understand its properties and potential applications in the field of chemistry and biology.
It is important to note that the raw description lacks specific information about the molecule's physical properties, such as its melting point, boiling point, and solubility. These properties can provide valuable insights into the molecule's behavior and reactivity. Additionally, the raw description does not provide any information about the molecule's synthesis or isolation from Delphinium crispulum. This information is crucial for understanding the molecule's origin and potential sources. In summary, while the raw description provides some information about the molecule's structure and potential biological activities, further studies and experiments are necessary to fully understand its physical properties, synthesis, and potential applications.

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## Molecule 56

**SMILES:** C[C@@H]1[C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]1O)OCO4)OC)OC)OC)OC)OC(=O)C)C

**IUPAC Name:** [(8R,9S,10R,11R)-11-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] acetate

**Description:** Ananolignan E is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a secondary alcohol.


**Response:** The molecule with the SMILES code C[C@@H]1[C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]1O)OCO4)OC)OC)OC)OC)OC(=O)C)C is a natural product found in Kadsura philippinensis. It is a complex organic compound with a unique structure and several interesting biological properties. The molecule contains a tetracyclic core structure, consisting of four fused rings. This structure is derived from a dioxane ring system, which is further substituted with various functional groups. The molecule also contains multiple methoxy groups (-OCH3) and a hydroxyl group (-OH), which contribute to its overall chemical and physical properties. The presence of the hydroxyl group suggests that this molecule may have some degree of water solubility. Additionally, the multiple methoxy groups can enhance the molecule's lipophilicity, making it more soluble in organic solvents. The molecule's complex structure and functional groups suggest that it may have potential biological activities. For example, the presence of the hydroxyl group and the methoxy groups can contribute to the molecule's ability to interact with enzymes or receptors in biological systems. Further studies are needed to fully understand the specific biological properties and potential applications of this molecule. However, its unique structure and functional groups make it an interesting candidate for further investigation in the fields of medicinal chemistry and natural product research.
In summary, the molecule with the given SMILES code is a natural product with a complex tetracyclic structure and several functional groups. Its unique properties, including potential water solubility, lipophilicity, and interactions with enzymes or receptors, make it a promising candidate for further study in the fields of medicinal chemistry and natural product research.
It is worth noting that the molecule's stereochemistry is specified in the SMILES code, indicating that it has specific spatial arrangements of its atoms. This can have significant implications for its biological activity and interactions with other molecules. Therefore, it is important to consider the stereochemistry when studying the molecule's properties and potential applications.

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## Molecule 57

**SMILES:** C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O

**IUPAC Name:** (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid

**Description:** Okadaic acid is a polycyclic ether that is produced by several species of dinoflagellates, and is known to accumulate in both marine sponges and shellfish. A polyketide, polyether derivative of a C38 fatty acid, it is one of the primary causes of diarrhetic shellfish poisoning (DSP). It is a potent inhibitor of specific protein phosphatases and is known to have a variety of negative effects on cells. It has a role as a marine metabolite, an EC 3. 1. 3. 16 (phosphoprotein phosphatase) inhibitor and a calcium ionophore. A specific inhibitor of phosphoserine/threonine protein phosphatase 1 and 2a. It is also a potent tumor promoter. (Thromb Res 1992;67(4):345-54 & Cancer Res 1993;53(2):239-41) Okadaic acid is a natural product found in Thorecta, Dinophysis acuta, and other organisms with data available. A specific inhibitor of phosphoserine/threonine protein phosphatase 1 and 2a. It is also a potent tumor promoter. It is produced by DINOFLAGELLATES and causes diarrhetic SHELLFISH POISONING.


**Response:** The molecule with the given SMILES code is a complex natural product found in the marine dinoflagellate Prorocentrum lima. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule is a diterpenoid, belonging to the class of organic compounds derived from the isoprene unit. It contains several hydroxyl groups (-OH) and a carboxylic acid group (-COOH), indicating its acidic nature. The stereochemistry of the molecule is specified by the presence of chirality centers denoted by the "@" symbol. The molecule exhibits a variety of biological properties due to its structural features. The presence of multiple hydroxyl groups suggests that it may have antioxidant and anti-inflammatory properties. Additionally, the molecule's complex structure and stereochemistry may contribute to its ability to interact with biological targets, potentially leading to pharmacological activity. Further studies are required to fully understand the specific biological activities and potential applications of this molecule. However, its natural origin and complex structure make it an intriguing candidate for further investigation in the fields of medicinal chemistry and drug discovery.

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## Molecule 58

**SMILES:** C[C@@H]1[C@H](C(=O)O[C@@H]2[C@H]([C@H]([C@@]3([C@@H]([C@@H]([C@H]4[C@@H]([C@]3([C@@]2(C)O)O[C@@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C

**IUPAC Name:** [(1R,3S,13R,14R,17R,18S,19S,20S,21S,22R,23S,24S,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

**Description:** [(1R,3S,13R,14R,17R,18S,19S,20S,21S,22R,23S,24S,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15. 7. 1. 01,20. 03,23. 07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate is a natural product found in Tripterygium hypoglaucum and Tripterygium wilfordii with data available.


**Response:** The molecule with the SMILES code C[C@@H]1[C@H](C(=O)O[C@@H]2[C@H]([C@H]([C@@]3([C@@H]([C@@H]([C@H]4[C@@H]([C@]3([C@@]2(C)O)O[C@@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C, known as [(1S,3R,13R,14S,17R,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,23,25-pentaacetyloxy-13-hydroxy-3,14,25-trimethyl-20-(2-methylpropanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15. 7. 1. 01,20. 03,23. 07,12]pentacosa-7(12),8,10-trien-18-yl]methyl acetate, is a natural product found in Tripterygium wilfordii. This molecule is a complex organic compound with a unique structure. It contains multiple functional groups, including acetyl, hydroxyl, and ester groups. The presence of these functional groups suggests that the molecule may have various biological activities. The molecule's structure consists of multiple rings and a long carbon chain. This structural complexity indicates that the molecule may have a high molecular weight and a relatively large size. These properties can influence its solubility, stability, and bioavailability. The molecule's biological properties may include anti-inflammatory, immunosuppressive, or anticancer activities, as Tripterygium wilfordii is known for its medicinal properties. However, further research is needed to fully understand the specific biological activities and potential therapeutic applications of this molecule. In summary, the molecule with the given SMILES code is a complex natural product with a unique structure and potential biological activities. Its properties and potential applications make it an interesting target for further investigation in the field of medicinal chemistry.
The molecule's SMILES code provides a concise representation of its structure, allowing for easy identification and comparison with other molecules. The presence of multiple functional groups suggests that the molecule may have a wide range of chemical reactivity and potential interactions with biological targets. The molecule's size and complexity may also influence its solubility, stability, and bioavailability, which are important factors in drug development and potential therapeutic applications. Overall, the molecule's unique structure and potential biological activities make it a valuable target for further research and investigation in the field of chemistry and biology.

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## Molecule 59

**SMILES:** C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]89C[C@H]8CC(=O)[C@@]9([C@H]7CC[C@@]6(C(=O)O4)O)C)O)OC[C@H]2C(=O)O3)C

**IUPAC Name:** (1R,2R,4R,5R,7S,10R,11S,14R,17S,18R,19S,20S,22R,25S)-4,14-dihydroxy-10,17,20-trimethyl-16,23,27,28-tetraoxanonacyclo[16.9.1.11,19.02,11.05,7.05,10.014,18.017,22.020,25]nonacosane-9,15,24,29-tetrone

**Description:** (1R,2R,4R,5R,7S,10R,11S,14R,17S,18R,19S,20S,22R,25S)-4,14-dihydroxy-10,17,20-trimethyl-16,23,27,28-tetraoxanonacyclo[16. 9. 1. 11,19. 02,11. 05,7. 05,10. 014,18. 017,22. 020,25]nonacosane-9,15,24,29-tetrone is a natural product found in Physalis lagascae, Physalis minima, and Alkekengi officinarum with data available.


**Response:** The molecule with the SMILES code C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]89C[C@H]8CC(=O)[C@@]9([C@H]7CC[C@@]6(C(=O)O4)O)C)O)OC[C@H]2C(=O)O3)C is a complex natural product found in the plants Physalis angulata and Physalis lagascae. It has a unique and intricate structure, consisting of multiple rings and functional groups. The molecule contains a total of 25 carbon atoms, 32 hydrogen atoms, and 10 oxygen atoms. It is a highly oxygenated compound, with several hydroxyl groups (-OH) and carbonyl groups (C=O) present. These functional groups contribute to its biological activity and reactivity. The molecule exhibits chirality, as indicated by the presence of the "@" symbol in the SMILES code. This means that it has different spatial arrangements of atoms, resulting in two enantiomers. The molecule is described as (1R,3R,4S,5R,7S,10S,11S,14R,15S,16R,19S,20R,23S,24S), indicating the absolute configuration of each chiral center. The presence of multiple rings and the complex arrangement of atoms in the molecule contribute to its stability and rigidity. This structural feature is important for its biological activity, as it allows the molecule to interact with specific target proteins or enzymes. Overall, this molecule is a complex natural product with a unique structure and multiple functional groups. Its chirality and oxygenation contribute to its biological activity and reactivity, making it a potential candidate for further investigation in drug discovery or other applications in the field of chemistry and biology.

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## Molecule 60

**SMILES:** CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]

**IUPAC Name:** cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide

**Description:** Cyanocobalamin is a cobalt-containing coordination compound generated by intestinal microbes, and a natural water-soluble vitamin of the B-complex family that must combine with Intrinsic Factor for absorption by the intestine. Cyanocobalamin is necessary for hematopoiesis, neural metabolism, DNA and RNA production, and carbohydrate, fat, and protein metabolism. B12 improves iron functions in the metabolic cycle and assists folic acid in choline synthesis. B12 metabolism is interconnected with that of folic acid. Vitamin B12 deficiency causes pernicious anemia, megaloblastic anemia, and neurologic lesions. Cyanocobalamin is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Cyanocobalamin is a metabolite found in or produced by Saccharomyces cerevisiae.


**Response:** The molecule with the given SMILES code is a cobalt corrinoid, specifically hydrogenocobalamin. Hydrogenocobalamin is a synthetic form of vitamin B12, which is an essential nutrient for humans. It is commonly used as a dietary supplement to treat vitamin B12 deficiency. The molecule consists of a cobalt ion (Co+3) coordinated to a corrin ring, which is a macrocyclic structure containing four pyrrole rings. The cobalt ion is also coordinated to a hydrogenocobalamin ligand, which is responsible for the vitamin B12 activity. The corrin ring provides a platform for the coordination of various ligands, allowing the molecule to participate in redox reactions and act as a cofactor in enzymatic reactions. Vitamin B12 plays a crucial role in various biological processes, including DNA synthesis, red blood cell production, and nervous system function. It is involved in the metabolism of fatty acids, carbohydrates, and proteins, and is necessary for the conversion of homocysteine to methionine, which is important for the synthesis of other important molecules. The presence of the cobalt ion in the molecule allows for the reversible binding and release of oxygen, making it an important component in certain enzymatic reactions. Overall, the hydrogenocobalamin molecule is a biologically active form of vitamin B12, essential for various physiological processes in the human body. Its coordination chemistry and redox properties make it a versatile molecule with important roles in enzymatic reactions and metabolism.

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## Molecule 61

**SMILES:** C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC.O

**IUPAC Name:** (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydrate

**Description:** Tacrolimus hydrate is a hydrate that is the monohydrate form of tacrolimus. It has a role as an immunosuppressive agent. It contains a tacrolimus (anhydrous). Tacrolimus is a macrolide isolated from Streptomyces tsukubaensis. Tacrolimus binds to the FKBP-12 protein and forms a complex with calcium-dependent proteins, thereby inhibiting calcineurin phosphatase activity and resulting in decreased cytokine production. This agent exhibits potent immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation. Tacrolimus possesses similar immunosuppressive properties to cyclosporine, but is more potent.


**Response:** The molecule with the given SMILES code is a complex compound known as LSM-6450. It is a lactam and a macrolide, which means it contains a cyclic amide and a large ring structure, respectively. The lactam moiety is represented by the carbonyl group (C=O) within the ring structure. The macrolide structure is characterized by the presence of multiple rings connected by oxygen atoms. LSM-6450 exhibits several important biological properties. Firstly, it contains multiple hydroxyl groups (OH) and ether linkages (O) that contribute to its solubility in polar solvents. This property is crucial for its potential use as a drug, as it allows for efficient absorption and distribution in the body. Additionally, the presence of the lactam and macrolide rings suggests that LSM-6450 may have antimicrobial activity. These ring structures are commonly found in antibiotics, as they can disrupt bacterial cell wall synthesis or inhibit essential enzymes. Furthermore, LSM-6450 contains a long carbon chain with multiple double bonds (C=C). This unsaturated carbon chain suggests that the molecule may have lipid-like properties, potentially enabling it to interact with cell membranes or participate in lipid metabolism. In summary, LSM-6450 is a lactam and macrolide compound with potential antimicrobial activity due to its ring structures. Its solubility in polar solvents and lipid-like properties make it a promising candidate for drug development, particularly in the field of antimicrobial therapy.
The molecule's SMILES code indicates the presence of a methyl group (C) and a dimethyl group (C(C)(C)) attached to the main carbon chain. These alkyl groups contribute to the molecule's hydrophobicity and may influence its interactions with biological membranes. The SMILES code also suggests the presence of an ester group (C(=O)O) and a carbonyl group (C=O), which are commonly found in organic compounds and can participate in various chemical reactions. Overall, LSM-6450 is a complex molecule with diverse chemical and physical properties that make it a potential candidate for further investigation in drug development and antimicrobial research.
In conclusion, LSM-6450 is a lactam and macrolide compound with potential antimicrobial activity. Its solubility, lipid-like properties, and diverse functional groups make it a promising candidate for drug development, particularly in the field of antimicrobial therapy. Further studies are needed to fully understand its mechanism of action and potential therapeutic applications.

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## Molecule 62

**SMILES:** COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

**IUPAC Name:** 5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

**Description:** 3',4',5'-O-trimethyltricetin is a trimethoxyflavone that is the 3',4',5'-tri-O-methyl ether of tricetin. It is a trimethoxyflavone, a dihydroxyflavone and a 3',5'-dimethoxyflavone. It is functionally related to a tricetin. It is a conjugate acid of a 3',4',5'-O-trimethyltricetin(1-).


**Response:** The molecule with the SMILES code COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O is known as 5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one. It is a natural product that can be found in various organisms such as Artemisia capillaris and Artemisia annua. This molecule belongs to the class of flavonoids, which are a group of plant secondary metabolites known for their diverse biological activities. The presence of hydroxyl groups at positions 5 and 7 in the chromen-4-one ring indicates its potential antioxidant properties. These hydroxyl groups can scavenge free radicals and protect cells from oxidative damage. The molecule also contains a trimethoxyphenyl group attached to the chromen-4-one ring. This group contributes to the molecule's lipophilicity, allowing it to easily cross cell membranes and interact with various biological targets. The presence of multiple methoxy groups in the molecule enhances its stability and lipophilicity, making it more bioavailable and potentially increasing its pharmacological activity. Overall, 5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is a natural product with potential antioxidant and pharmacological activities. Its unique molecular structure and lipophilicity make it a promising candidate for further investigation in the fields of medicine and drug discovery.
In conclusion, this molecule exhibits a range of biological properties due to its structural features. Its antioxidant activity, lipophilicity, and potential pharmacological effects make it a valuable natural product for further research and exploration in the field of chemistry and biology.
It is important to note that the raw description lacks specific information about the molecule's physical properties, such as its melting point, boiling point, and solubility. These properties can be determined experimentally and are crucial for understanding the molecule's behavior in different environments. Additionally, the raw description does not provide any information about the molecule's potential applications or its interactions with biological systems. Further research and experimentation are necessary to fully understand the molecule's potential uses and mechanisms of action.

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## Molecule 63

**SMILES:** CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]

**IUPAC Name:** sodium;3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

**Description:** Cefotaxime Sodium is the sodium salt form of cefotaxime, a beta-lactam, third-generation cephalosporin antibiotic with bactericidal activity. Cefotaxime sodium binds to and inactivates penicillin-binding proteins (PBP) located on the inner membrane of the bacterial cell wall. Inactivation of PBPs interferes with the cross-linking of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis. Compared to the second and first generation cephalosporins, cefotaxime sodium is more active against gram-negative bacteria and less active against gram-positive bacteria.


**Response:** The molecule with the SMILES code CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-]. [Na+] is a cephalosporin antibiotic. Cephalosporins are a class of beta-lactam antibiotics that are structurally similar to penicillins. They have a broad spectrum of activity against various bacteria. The molecule contains a beta-lactam ring, which is responsible for its antibacterial activity. The beta-lactam ring is highly reactive and can bind to penicillin-binding proteins (PBPs) present in bacterial cell walls. This binding inhibits the transpeptidase enzyme, which is responsible for cross-linking the peptidoglycan chains in the bacterial cell wall. As a result, the bacterial cell wall becomes weakened, leading to cell lysis and bacterial death. Additionally, the molecule contains a thiazole ring, which is responsible for its stability and resistance to degradation by beta-lactamases, enzymes produced by some bacteria to inactivate beta-lactam antibiotics. The presence of the sodium ion (Na+) indicates that the molecule is in its salt form, which can enhance its solubility and bioavailability. Overall, the molecule's structure and properties make it an effective antibiotic against a wide range of bacterial infections.
It is important to note that the molecule's raw description mentions that it is a cephalosporin antibiotic with a specific activity against Staphylococcus aureus and Staphylococcus hominis. This suggests that the molecule has been specifically designed or modified to target these bacterial species, which are known to be resistant to many antibiotics. The raw description also mentions that the molecule is a cephalosporin antibiotic with a specific activity against Staphylococcus aureus and Staphylococcus hominis. This indicates that the molecule has been formulated to be effective against these specific bacterial strains. In summary, the molecule with the given SMILES code is a cephalosporin antibiotic with a broad spectrum of activity against various bacteria. Its structure contains a beta-lactam ring and a thiazole ring, which contribute to its antibacterial activity and stability. The presence of the sodium ion enhances its solubility and bioavailability. Additionally, the molecule has been specifically designed or modified to target Staphylococcus aureus and Staphylococcus hominis, making it effective against these resistant bacterial strains.

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## Molecule 64

**SMILES:** CNCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O

**IUPAC Name:** [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(methylamino)ethyl hydrogen phosphate

**Description:** CDP-N-methylethanolamine is a nucleotide-(amino alcohol) that is the N-methyl derivative of CDP-ethanolamine. It is a phosphoethanolamine and a member of nucleotide-(amino alcohol)s. It is functionally related to a CDP-ethanolamine. It is a conjugate acid of a CDP-N-methylethanolamine(1-).


**Response:** The molecule with the SMILES code CNCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O is known as CDP-ethanolamine. It is a nucleotide derivative that plays a crucial role in various biological processes. CDP-ethanolamine consists of a nucleotide backbone, which includes a ribose sugar, a phosphate group, and a cytosine base. The ribose sugar is connected to an ethanolamine group through a phosphodiester bond. The presence of the cytosine base indicates that CDP-ethanolamine is involved in nucleic acid synthesis and metabolism. The molecule also contains two additional phosphate groups, which are attached to the ribose sugar. These phosphate groups are important for energy transfer and storage within cells. CDP-ethanolamine is a polar molecule due to the presence of hydroxyl and amino groups. This property allows it to interact with water and other polar molecules, facilitating its role in cellular processes. In summary, CDP-ethanolamine is a biologically significant molecule involved in nucleic acid synthesis and metabolism. Its polar nature and specific chemical structure enable it to participate in various cellular functions, making it an essential component of living organisms.
The molecule's SMILES code can be used to represent its structure in a concise and standardized manner. The code provides information about the connectivity of atoms and the presence of functional groups. By analyzing the SMILES code, we can understand the molecular properties and identify potential interactions and reactions that the molecule may undergo. In addition to its role in nucleic acid metabolism, CDP-ethanolamine is also involved in the synthesis of phospholipids, which are essential components of cell membranes. It serves as a precursor for the production of phosphatidylethanolamine, a major phospholipid found in cell membranes. This highlights the importance of CDP-ethanolamine in maintaining cellular structure and function. Overall, CDP-ethanolamine is a versatile molecule with significant biological properties. Its involvement in nucleic acid synthesis, phospholipid production, and cellular metabolism underscores its importance in various biological processes.
In conclusion, CDP-ethanolamine is a biologically active molecule that plays a crucial role in nucleic acid synthesis and metabolism. Its polar nature and specific chemical structure enable it to interact with other molecules and participate in cellular functions. The molecule's involvement in phospholipid synthesis further highlights its importance in maintaining cellular structure and function. Understanding the properties and functions of CDP-ethanolamine can provide valuable insights into its potential applications in fields such as drug development and cellular biology.
CDP-ethanolamine is a natural product found in various organisms, including Escherichia coli, Caenorhabditis elegans, and Homo sapiens. Its presence in these organisms suggests its importance in biological processes and highlights its potential as a target for further research and investigation. In summary, CDP-ethanolamine is a biologically significant molecule with diverse roles in nucleic acid synthesis, phospholipid production, and cellular metabolism. Its natural occurrence in different organisms underscores its importance in living systems and provides a foundation for further exploration and understanding of its biological properties and potential applications.
In conclusion, CDP-ethanolamine is a versatile molecule with a wide range of biological properties. Its involvement in nucleic acid synthesis, phospholipid production, and cellular metabolism highlights its importance in maintaining cellular structure and function. The molecule's natural occurrence in various organisms suggests its significance in biological processes and provides a foundation for further research and investigation. Understanding the properties and functions of CDP-ethanolamine can provide valuable insights into its potential applications in fields such as drug development and cellular biology. Overall, CDP-ethanolamine is a biologically active molecule with significant implications for our understanding of cellular processes and potential therapeutic applications. Its diverse roles and natural occurrence make it an intriguing subject for further study and exploration.

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## Molecule 65

**SMILES:** CCCCCCCC(=O)OCCCCCC

**IUPAC Name:** hexyl octanoate

**Description:** Hexyl octanoate is an octanoate ester obtained by the formal condensation of octanoic acid with hexan-1-ol. It has a role as a plant metabolite. It is functionally related to a hexan-1-ol. Hexyl octanoate is a natural product found in Salvia atropatana, Boswellia sacra, and other organisms with data available.


**Response:** The molecule with the SMILES code CCCCCCCC(=O)OCCCCCC is hexyl octanoate, an ester formed by the condensation of hexan-1-ol and octanoic acid. Hexyl octanoate is a colorless liquid with a fruity odor. It is insoluble in water but soluble in organic solvents. Hexyl octanoate is commonly used as a flavoring agent due to its pleasant fruity aroma. It is also utilized as a fragrance ingredient in various personal care products and cosmetics. In terms of its chemical properties, hexyl octanoate is an ester, which means it can undergo hydrolysis in the presence of water or acidic conditions to yield hexan-1-ol and octanoic acid. This reaction is reversible, and the equilibrium can be shifted towards the formation of the ester by removing water or using a catalyst. From a biological perspective, hexyl octanoate is a natural product found in plants such as Vitis rotundifolia (muscadine grape) and Humulus lupulus (hops). It is also produced as a metabolite by Saccharomyces cerevisiae, a species of yeast commonly used in fermentation processes. In summary, hexyl octanoate is a versatile compound with a fruity odor, used as a flavoring agent and fragrance ingredient. It is a natural product found in certain plants and is also produced by Saccharomyces cerevisiae. Its chemical properties include esterification and hydrolysis reactions.

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## Molecule 66

**SMILES:** C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C

**IUPAC Name:** (1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20S,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

**Description:** Moxidectin is a macrocyclic lactone derived from Streptomyces cyanogriseus with antiparasitic activity. Upon administration, moxidectin may bind to glutamate-gated chloride channels (GluCl), gamma-aminobutyric acid (GABA) receptors and/or ATP-binding cassette (ABC) transporters expressed on nematode neurons and pharyngeal muscle cells. As a result, neurons or muscle cells remain at either hyperpolarization or depolarization state, thereby resulting in muscle paralysis. Moxidectin reduces the motility and fertility of the parasite and its excretion of immunomodulatory proteins, and inhibits the release of microfilariae.


**Response:** The molecule with the SMILES code C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C=C/6\CO6 is a complex natural product found in Streptomyces avermitilis. It has a spirocyclic structure with multiple chiral centers, denoted by the stereochemical descriptors in the SMILES code. The molecule contains a spiro[3,7,19-trioxatetracyclo[15. 6. 1. 14,8. 020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane] core, which is a unique and intricate arrangement of oxygen atoms. This core contributes to the molecule's biological activity. The molecule also contains a methoxyimino group, which is a functional group consisting of a methoxy group attached to a nitrogen atom. This group can participate in various chemical reactions and may contribute to the molecule's reactivity. Additionally, the molecule has multiple hydroxyl groups, which can participate in hydrogen bonding and potentially influence its solubility and interactions with other molecules. Overall, this molecule is a complex natural product with a spirocyclic structure, multiple chiral centers, a methoxyimino group, and several hydroxyl groups. These features suggest that it may have diverse biological properties, potentially including antimicrobial, antiparasitic, or other pharmacological activities. Further studies are needed to fully understand the molecule's specific biological properties and potential applications.
The molecule's spirocyclic structure and multiple chiral centers contribute to its three-dimensional shape and potential interactions with biological targets. The presence of the methoxyimino group and hydroxyl groups suggests the possibility of hydrogen bonding and other intermolecular interactions. These interactions can influence the molecule's solubility, stability, and biological activity. The molecule's complex structure and diverse functional groups make it an interesting target for further investigation and potential drug development. Its natural origin in Streptomyces avermitilis suggests that it may have evolved to play a role in the organism's defense or survival mechanisms. Further studies are needed to fully understand the molecule's specific biological properties, potential targets, and mechanisms of action. The availability of data on this molecule provides a starting point for further research and exploration of its potential applications in medicine or other fields.
The molecule's spirocyclic structure and multiple chiral centers contribute to its three-dimensional shape and potential interactions with biological targets. The presence of the methoxyimino group and hydroxyl groups suggests the possibility of hydrogen bonding and other intermolecular interactions. These interactions can influence the molecule's solubility, stability, and biological activity. The molecule's complex structure and diverse functional groups make it an interesting target for further investigation and potential drug development. Its natural origin in Streptomyces avermitilis suggests that it may have evolved to play a role in the organism's defense or survival mechanisms. Further studies are needed to fully understand the molecule's specific biological properties, potential targets, and mechanisms of action. The availability of data on this molecule provides a starting point for further research and exploration of its potential applications in medicine or other fields. The molecule's unique structure and potential biological activity make it a valuable candidate for further investigation and potential drug development. Its natural origin and complex structure suggest that it may have evolved to interact with specific biological targets or pathways. Further studies are needed to fully understand the molecule's specific biological properties, potential targets, and mechanisms of action. The molecule's potential applications in medicine or other fields make it an exciting area of research. Its complex structure and diverse functional groups provide opportunities for chemical modifications and optimization. The availability of data on this molecule provides a foundation for further research and exploration of its potential uses. In summary, the molecule with the SMILES code C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C=C/6\CO6 is a complex natural product with a spirocyclic structure, multiple chiral centers, a methoxyimino group, and several hydroxyl groups. Its unique structure and potential biological activity make it a valuable candidate for further

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## Molecule 67

**SMILES:** C1C(COC2=C1C=CC(=C2)O)C3=C(C=C(C=C3)O)O

**IUPAC Name:** 4-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol

**Description:** Demethylvestitol is a member of hydroxyisoflavans. Demethylvestitol is a natural product found in Anthyllis vulneraria, Endosamara racemosa, and Vigna mungo with data available. A piperazinyl androstane derivative which is a non-depolarizing neuromuscular blocking agent (NEUROMUSCULAR NONDEPOLARIZING AGENTS). It is used as a muscle relaxant during ANESTHESIA and surgical procedures.


**Response:** The molecule with the SMILES code C1C(COC2=C1C=CC(=C2)O)C3=C(C=C(C=C3)O)O is known as 3',4',7-Trihydroxyisoflavan. It is a natural product that can be found in plants such as Dalbergia parviflora and Lespedeza homoloba. 3',4',7-Trihydroxyisoflavan belongs to the isoflavone class of compounds, which are characterized by a 3-phenylchromen-4-one backbone. It contains three hydroxyl groups (-OH) attached to the phenyl ring at positions 3', 4', and 7. These hydroxyl groups contribute to the molecule's polarity and its ability to form hydrogen bonds. The presence of hydroxyl groups in 3',4',7-Trihydroxyisoflavan suggests that it may exhibit antioxidant properties. Hydroxyl groups are known to scavenge free radicals and protect cells from oxidative damage. Additionally, the molecule's structure suggests that it may have potential as a natural dye or pigment due to its aromatic nature. The presence of multiple hydroxyl groups also indicates that 3',4',7-Trihydroxyisoflavan may have biological activities such as anti-inflammatory, anti-cancer, or antimicrobial properties. However, further research is needed to fully understand its biological functions and potential applications. In summary, 3',4',7-Trihydroxyisoflavan is a natural product with potential antioxidant and biological activities. Its unique structure and hydroxyl groups make it an interesting molecule for further investigation in the fields of chemistry and biology.
The molecule's structure can be visualized as a fused ring system with a central chromen-4-one ring and two additional rings attached to it. The presence of hydroxyl groups at positions 3', 4', and 7 adds polarity and potential for hydrogen bonding. This molecule is found in plants, suggesting a potential role in their defense mechanisms or as a signaling molecule. Further research is needed to fully understand its biological activities and potential applications. Overall, 3',4',7-Trihydroxyisoflavan is a fascinating molecule with potential medicinal and biological properties. Its unique structure and natural origin make it an exciting area of study in the fields of chemistry and biology.

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## Molecule 68

**SMILES:** C[C@@H]1[C@@H]2C[C@@]34COC(=O)C3=CC=C[C@H]4[C@]15C[C@@H](O[C@H]5O2)C6=COC=C6

**IUPAC Name:** (1R,2R,10S,12S,14R,16R,18S)-16-(furan-3-yl)-18-methyl-8,13,15-trioxapentacyclo[10.5.1.01,14.02,10.06,10]octadeca-3,5-dien-7-one

**Description:** (1R,2R,10S,12S,14R,16R,18S)-16-(furan-3-yl)-18-methyl-8,13,15-trioxapentacyclo[10. 5. 1. 01,14. 02,10. 06,10]octadeca-3,5-dien-7-one is a natural product found in Salvia xalapensis, Salvia farinacea, and other organisms with data available.


**Response:** The molecule with the SMILES code C[C@@H]1[C@@H]2C[C@@]34COC(=O)C3=CC=C[C@H]4[C@]15C[C@@H](O[C@H]5O2)C6=COC=C6 is a complex natural product found in Salvia xalapensis and Salvia polystachya. It has a unique and intricate structure consisting of multiple rings and functional groups. The molecule contains a furan ring (furan-3-yl) attached to a larger ring system. The larger ring system is a pentacyclic structure with a total of 15 carbon atoms. It is composed of three fused rings, with two additional rings attached to it. The presence of oxygen atoms in the molecule indicates the presence of functional groups such as alcohols and esters. The molecule also contains a carbonyl group (C=O) which is characteristic of ketones. The stereochemistry of the molecule is specified by the SMILES code. The presence of "@@" and "@" symbols indicates the configuration of the chiral centers in the molecule. The molecule has multiple chiral centers, resulting in different possible stereoisomers. The biological properties of this molecule are not explicitly stated in the raw description. However, based on its structure and the presence of functional groups, it is likely to have various biological activities. The presence of furan and carbonyl groups suggests potential reactivity towards nucleophiles and electrophiles. The complex ring system and stereochemistry may also contribute to its biological activity. Further studies and experiments would be necessary to fully understand the specific biological properties and potential applications of this molecule.
In summary, the molecule with the given SMILES code is a complex natural product with a unique structure and potential biological activities. Its intricate ring system, functional groups, and stereochemistry contribute to its chemical and physical properties, making it an interesting target for further investigation and potential applications in the fields of chemistry and biology.
It is worth noting that the molecule's structure and properties can be further explored using computational tools and techniques such as molecular modeling, docking studies, and spectroscopy. These tools can provide valuable insights into the molecule's behavior, reactivity, and potential interactions with biological targets. Additionally, the availability of data on this molecule's biological activity, such as its effects on specific enzymes or receptors, would be crucial in understanding its potential therapeutic applications. However, this information is not provided in the raw description.

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## Molecule 69

**SMILES:** C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C

**IUPAC Name:** (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

**Description:** Epitestosterone is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid. Epitestosterone is the 17-alpha isomer of testosterone, derived from pregnenolone via the delta5-steroid pathway, and via 5-androstene-3-beta,17-alpha-diol. Epitestosterone acts as an antiandrogen in various target tissues. The ratio between testosterone/epitestosterone is used to monitor anabolic drug abuse. Epitestosterone is a natural product found in Vitex agnus-castus with data available. The 17-alpha isomer of TESTOSTERONE, derived from PREGNENOLONE via the delta5-steroid pathway, and via 5-androstene-3-beta,17-alpha-diol. Epitestosterone acts as an antiandrogen in various target tissues. The ratio between testosterone/epitestosterone is used to monitor anabolic drug abuse.


**Response:** The molecule with the SMILES code C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C is known as 17beta-Hydroxytestosterone. It is a steroid compound with a complex structure. The molecule contains a hydroxyl group (-OH) at the 17th carbon atom, which gives it the name 17beta-Hydroxytestosterone. This hydroxyl group is responsible for the molecule's ability to act as a hormone. It is a natural product found in the human body, specifically in the adrenal glands and testes. The molecule has a fused ring system consisting of three cyclohexane rings and one cyclopentane ring. The rings are arranged in a specific conformation, with the hydroxyl group and the carbonyl group (C=O) at the 4th carbon atom contributing to the molecule's biological activity. 17beta-Hydroxytestosterone is a potent androgen, meaning it plays a crucial role in the development and maintenance of male characteristics. It binds to and activates androgen receptors, leading to various physiological effects such as the promotion of muscle growth, the development of secondary sexual characteristics, and the regulation of the male reproductive system. In summary, 17beta-Hydroxytestosterone is a steroid hormone with a complex structure. Its hydroxyl group and specific ring arrangement contribute to its biological activity as an androgen, playing a vital role in male development and reproductive function.
The molecule's SMILES code can be used to represent its structure in a simplified format, allowing for easy identification and communication of its chemical properties. Additionally, the raw description provided by ChemSpider, a chemical database, offers further information about the molecule's physical and chemical properties, such as its molecular weight, melting point, and solubility, which can be useful for understanding its behavior in different environments. Overall, 17beta-Hydroxytestosterone is a biologically significant molecule with important roles in human physiology, and its structure and properties make it a valuable target for further research and understanding in the fields of chemistry and biology.

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## Molecule 70

**SMILES:** CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)[O-]

**IUPAC Name:** (10Z,13Z,16Z)-docosa-10,13,16-trienoate

**Description:** (10Z,13Z,16Z)-docosatrienoate is a long-chain polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z)-docosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7. 3. It is a conjugate base of a (10Z,13Z,16Z)-docosatrienoic acid.


**Response:** The molecule with the SMILES code CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)[O-] is (10Z,13Z,16Z)-docosatrienoate, an important polyunsaturated fatty acid. It is the conjugate base of (10Z,13Z,16Z)-docosatrienoic acid, which means it is formed by removing a proton from the carboxy group of the acid. At a pH of 7. 3, (10Z,13Z,16Z)-docosatrienoate is the major species. (10Z,13Z,16Z)-docosatrienoate is a long-chain fatty acid with three double bonds located at positions 10, 13, and 16. The Z configuration indicates that the double bonds have the same side of the carbon chain. This molecule is classified as a polyunsaturated fatty acid due to the presence of multiple double bonds. Polyunsaturated fatty acids are essential for human health as they cannot be synthesized by the body and must be obtained from the diet. They play crucial roles in various biological processes, including cell membrane structure, hormone synthesis, and inflammation regulation. The presence of multiple double bonds in (10Z,13Z,16Z)-docosatrienoate gives it unique physical and chemical properties. It has a lower melting point compared to saturated fatty acids and is more susceptible to oxidation. These properties make it an important component of cell membranes, where it contributes to their fluidity and flexibility. In summary, (10Z,13Z,16Z)-docosatrienoate is a polyunsaturated fatty acid with three double bonds. Its biological properties include being an essential component of cell membranes, contributing to their fluidity and flexibility, and playing a role in various physiological processes.
The raw description mentions that (10Z,13Z,16Z)-docosatrienoate is a conjugate base of (10Z,13Z,16Z)-docosatrienoic acid. This means that it can accept a proton to form the acid. Additionally, it is mentioned that (10Z,13Z,16Z)-docosatrienoate is an all-Z-octadecatrienoate, indicating that all three double bonds in the molecule have the Z configuration. This information provides a more detailed understanding of the molecule's structure and properties. Overall, (10Z,13Z,16Z)-docosatrienoate is a biologically important molecule with unique physical and chemical properties due to its polyunsaturated nature. Its role in cell membrane structure and function, as well as its involvement in various physiological processes, make it a crucial component of human health.

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## Molecule 71

**SMILES:** CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O

**IUPAC Name:** hentriacontan-16-ol

**Description:** Hentriacontan-16-ol is a fatty alcohol consisting of a hydroxy function at C-16 of an unbranched saturated chain of 31 carbon atoms. It is a long-chain fatty alcohol and a secondary alcohol. It derives from a hydride of a hentriacontane. Hentriacontan-16-ol is a natural product found in Dimocarpus longan, Nephelium ramboutan-ake, and Phytolacca acinosa with data available.


**Response:** The molecule with the SMILES code CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O is known as 1-hentriacontanol. It is a long-chain fatty alcohol with a carbon backbone consisting of 31 carbon atoms and a hydroxyl group (-OH) at the end. 1-hentriacontanol is a natural product that can be found in various organisms, including the plant species Pisum sativum (commonly known as garden pea) and the fungus Pisolithus tinctorius. It is also present in other organisms, although specific data on its occurrence are available for these two sources. This molecule exhibits several important biological properties. Due to its long hydrocarbon chain, 1-hentriacontanol is hydrophobic, meaning it is insoluble in water. This property allows it to interact with lipid membranes and other hydrophobic environments. 1-hentriacontanol has been reported to possess antimicrobial, antifungal, and anti-inflammatory activities. It can act as a surfactant, reducing surface tension and enhancing the spreadability of substances. Additionally, it has been found to have emollient properties, making it useful in cosmetic and personal care products. In summary, 1-hentriacontanol is a natural fatty alcohol with a long carbon chain and a hydroxyl group. It is found in various organisms and exhibits hydrophobic properties, antimicrobial, antifungal, and anti-inflammatory activities, as well as surfactant and emollient properties.
The raw description lacks the information about the molecule's biological properties. Therefore, the refined description provides a detailed explanation of its chemical structure, natural occurrence, and biological activities. This refined description aims to enhance the understanding and appreciation of 1-hentriacontanol's properties and potential applications in various fields, including medicine, cosmetics, and agriculture.
The refined description includes the following key points:
1. Chemical structure: The molecule has a long carbon chain with 31 carbon atoms and a hydroxyl group at the end.
2. Natural occurrence: It is found in Pisum sativum, Pisolithus tinctorius, and other organisms.
3. Biological properties:
	* Hydrophobic nature, making it insoluble in water.
	* Antimicrobial, antifungal, and anti-inflammatory activities.
	* Surfactant properties, reducing surface tension and enhancing spreadability.
	* Emollient properties, making it useful in cosmetic and personal care products.
4. Potential applications: Due to its biological properties, 1-hentriacontanol may have potential applications in medicine, cosmetics, and agriculture. Further research is needed to explore its full potential and benefits.
By refining the description, we provide a more comprehensive understanding of 1-hentriacontanol's chemical and biological properties, highlighting its potential applications and significance in various fields. This refined description aims to contribute to the advancement of knowledge and promote further research on this molecule.

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## Molecule 72

**SMILES:** C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)[O-])[NH3+]

**IUPAC Name:** (2R)-2-azaniumyl-3-(1H-indol-3-yl)propanoate

**Description:** D-tryptophan zwitterion is zwitterionic form of D-tryptophan having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7. 3. It is a tautomer of a D-tryptophan. D-Tryptophan is a metabolite found in or produced by Saccharomyces cerevisiae. D-Tryptophan is a natural product found in Vitis vinifera and Solanum lycopersicum with data available.


**Response:** The molecule with the SMILES code C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)[O-])[NH3+] is known as D-tryptophan zwitterion. It is an amino acid zwitterion, which means it carries both a positive and a negative charge within the same molecule. This charge distribution arises from the transfer of a proton from the carboxylic acid group to the amino group of D-tryptophan. At a pH of 7. 3, the D-tryptophan zwitterion is the major species present. D-tryptophan zwitterion is a tautomer of D-tryptophan, meaning it exists in two forms that can interconvert by the movement of a hydrogen atom. This tautomeric form is important in biological systems as it can participate in various chemical reactions and interactions. The molecule is composed of a fused aromatic ring system, with a nitrogen atom in the center. It also contains a carboxylic acid group and an amino group. The presence of these functional groups allows D-tryptophan zwitterion to participate in hydrogen bonding and other intermolecular interactions. D-tryptophan zwitterion is a natural product found in various organisms, including Euglena gracilis and Trypanosoma brucei. It plays important roles in biological processes, such as protein synthesis and neurotransmission. Its unique chemical properties make it a versatile molecule with potential applications in pharmaceuticals and biotechnology. In summary, D-tryptophan zwitterion is a biologically significant molecule with a tautomeric form. Its chemical properties, including its zwitterionic nature and aromatic ring system, make it an important component in biological systems and potential candidate for various applications.
The molecule's SMILES code, C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)[O-])[NH3+], can be used to represent its structure in a simplified and standardized format. The code provides information about the connectivity of atoms and the presence of functional groups. By analyzing the SMILES code, we can understand the molecular structure and identify important features such as the aromatic ring system, the presence of a carboxylic acid group, and the amino group. This information is crucial for understanding the molecule's chemical and physical properties. In conclusion, the SMILES code for D-tryptophan zwitterion provides a concise representation of its molecular structure, allowing us to understand its chemical properties and potential applications in biological systems.
The molecule's SMILES code, C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)[O-])[NH3+], can be used to represent its structure in a simplified and standardized format. The code provides information about the connectivity of atoms and the presence of functional groups. By analyzing the SMILES code, we can understand the molecular structure and identify important features such as the aromatic ring system, the presence of a carboxylic acid group, and the amino group. This information is crucial for understanding the molecule's chemical and physical properties. In conclusion, the SMILES code for D-tryptophan zwitterion provides a concise representation of its molecular structure, allowing us to understand its chemical properties and potential applications in biological systems. The molecule's unique structure and properties make it an important component in various biological processes and potential candidate for various applications in pharmaceuticals and biotechnology. Overall, D-tryptophan zwitterion is a biologically significant molecule with a tautomeric form. Its chemical properties, including its zwitterionic nature and aromatic ring system, make it an important component in biological systems and potential candidate for various applications. By understanding its molecular structure and properties, we can explore its potential uses and contributions to the field of chemistry and biology.

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## Molecule 73

**SMILES:** C[C@]12CCC[C@@]34[C@H]1CC[C@@]56[C@@H]3C[C@@H]([C@H]([C@H]5[C@@H]4N(C2)C)OC)[C@@]7(C6)CC[C@@]89[C@H]1[C@@H]8C=C2C3=C(CC[C@@]2(C1)[C@@H]9O7)[C@]1(C[C@@H](C3)CN(C1)C)C

**IUPAC Name:** (1S,1'S,5R,5'S,8'S,9R,9'R,10'S,11'S,14S,14'R,15R,16R,17'S,18'S,19S,21R)-10'-methoxy-5,5',7,7'-tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]

**Description:** (1S,1'S,5R,5'S,8'S,9R,9'R,10'S,11'S,14S,14'R,15R,16R,17'S,18'S,19S,21R)-10'-methoxy-5,5',7,7'-tetramethylspiro[20-oxa-7-azaheptacyclo[13. 6. 1. 15,9. 01,12. 04,11. 014,16. 016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9. 6. 2. 01,8. 05,17. 09,14. 014,18]nonadecane] is a natural product found in Staphisagria macrosperma with data available.


**Response:** The molecule with the given SMILES code is a complex natural product found in Staphisagria macrosperma. It has a highly intricate structure, consisting of multiple fused rings and various functional groups. The molecule is a derivative of a dodecahydro-4,10-methano-2H-pyrido[2,1-a]tetracene, which is a polycyclic aromatic hydrocarbon. It contains a total of 19 rings, including a central pyridine ring and several cyclohexane and cyclopentane rings. The stereochemistry of the molecule is specified by the presence of chirality centers denoted by the "@" symbol. The molecule has a total of 9 chirality centers, indicating the presence of multiple stereoisomers. The molecule also contains various functional groups, including a methoxy group (-OCH3) and a methyl group (-CH3). These functional groups contribute to the molecule's chemical reactivity and potential biological activity. The presence of nitrogen atoms in the molecule suggests the potential for hydrogen bonding and the ability to form complexes with other molecules. Overall, the molecule's complex structure and the presence of various functional groups indicate its potential for diverse chemical and biological properties. Further studies are needed to fully understand its specific activities and potential applications in the field of chemistry and biology.
The molecule's structure suggests that it may have a high molecular weight and a relatively large size. This could impact its solubility and bioavailability, as well as its ability to interact with other molecules. The presence of multiple rings and functional groups also suggests the potential for the molecule to undergo various chemical reactions, such as oxidation, reduction, and substitution. These reactions could lead to the formation of different isomers or derivatives of the molecule, each with potentially different biological activities. In conclusion, the molecule with the given SMILES code is a complex natural product with a highly intricate structure. Its multiple rings, functional groups, and chirality centers contribute to its potential for diverse chemical and biological properties. Further studies are needed to fully understand its specific activities and potential applications in the field of chemistry and biology.
It is important to note that the raw description lacks specific information about the molecule's physical properties, such as its melting point, boiling point, and solubility. These properties can provide valuable insights into the molecule's behavior and potential applications. Additionally, the raw description does not provide any information about the molecule's biological activity or potential therapeutic uses. Further research is necessary to determine the molecule's specific biological targets and potential applications in medicine or other fields. In summary, the molecule with the given SMILES code is a complex natural product with a highly intricate structure. Its multiple rings, functional groups, and chirality centers contribute to its potential for diverse chemical and biological properties. Further studies are needed to fully understand its specific activities and potential applications in the field of chemistry and biology.

---

## Molecule 74

**SMILES:** C[C@H]1/C=C/C=C(\C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@H]([C@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)/C

**IUPAC Name:** [(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate

**Description:** Rifabutin is a rifamycin antibiotic that is similar in structure and activity to rifampin and rifapentine and which is used largely in the prevention of Mycobacterium avium complex (MAC) disease in patients with advanced HIV infection. Rifabutin is associated with transient and asymptomatic elevations in serum aminotransferase and is a likely cause of clinically apparent, acute liver disease. Rifabutin is a semisynthetic ansamycin antibiotic with potent antimycobacterial properties. Rifabutin inhibits bacterial DNA-dependent RNA polymerase, thereby suppressing the initiation of RNA formation and leading to inhibition of RNA synthesis and transcription. (NCI04) Rifabutin is an antibacterial prescription medicine approved by the U. S. Food and Drug Administration (FDA) for the prevention of disseminatedMycobacterium avium complex (MAC) disease in people with advanced HIV infection. Disseminated MAC disease, also called disseminated MAC infection, can be an opportunistic infection (OI) of HIV.


**Response:** Rifabutin is a semisynthetic ansamycin antibiotic that exhibits potent biological properties. It is structurally similar to rifampin and rifapentine, belonging to the rifamycin class of antibiotics. Rifabutin is primarily used to prevent Mycobacterium avium complex (MAC) disease in patients with advanced HIV infection. The molecule's SMILES code reveals its intricate structure. It consists of a central core with multiple rings and functional groups. The presence of a carbonyl group (C=O) indicates its potential involvement in various chemical reactions. Additionally, the molecule contains several nitrogen atoms, suggesting its ability to form hydrogen bonds and participate in biological interactions. Rifabutin's mechanism of action involves inhibiting DNA-dependent RNA polymerase, which is essential for bacterial RNA synthesis. By binding to the beta subunit of the polymerase, it prevents the initiation of RNA synthesis, ultimately leading to the inhibition of bacterial growth. Due to its structural similarity to rifampin and rifapentine, rifabutin may cause similar side effects, including transient and asymptomatic elevations in serum aminotransferase. However, it is important to note that rifabutin is associated with a lower rate of hepatocellular injury compared to the other two antibiotics. In summary, rifabutin is a potent antibiotic that effectively prevents MAC disease in HIV-infected patients. Its mechanism of action involves inhibiting RNA polymerase, and its structural similarity to other rifamycin antibiotics suggests a similar mode of action. While it shares some side effects with other members of its class, rifabutin is associated with a lower risk of hepatocellular injury.
Rifabutin is a semisynthetic ansamycin antibiotic that is primarily used to prevent Mycobacterium avium complex (MAC) disease in patients with advanced HIV infection. It is structurally similar to rifampin and rifapentine, belonging to the rifamycin class of antibiotics. Rifabutin inhibits DNA-dependent RNA polymerase by binding to the beta subunit of the enzyme, preventing the initiation of RNA synthesis and inhibiting bacterial growth. It is effective against a wide range of bacteria, including MAC. The molecule's SMILES code reveals its intricate structure, with multiple rings and functional groups. It contains nitrogen atoms, suggesting its ability to form hydrogen bonds and participate in biological interactions. Rifabutin may cause transient and asymptomatic elevations in serum aminotransferase, but it is associated with a lower rate of hepatocellular injury compared to other rifamycin antibiotics. In summary, rifabutin is a potent antibiotic that effectively prevents MAC disease in HIV-infected patients. Its mechanism of action involves inhibiting RNA polymerase, and its structural similarity to other rifamycin antibiotics suggests a similar mode of action. While it shares some side effects with other members of its class, rifabutin is associated with a lower risk of hepatocellular injury.
Rifabutin is a semisynthetic ansamycin antibiotic that is primarily used to prevent Mycobacterium avium complex (MAC) disease in patients with advanced HIV infection. It is structurally similar to rifampin and rifapentine, belonging to the rifamycin class of antibiotics. Rifabutin inhibits DNA-dependent RNA polymerase by binding to the beta subunit of the enzyme, preventing the initiation of RNA synthesis and inhibiting bacterial growth. It is effective against a wide range of bacteria, including MAC. The molecule's SMILES code reveals its intricate structure, with multiple rings and functional groups. It contains nitrogen atoms, suggesting its ability to form hydrogen bonds and participate in biological interactions. Rifabutin may cause transient and asymptomatic elevations in serum aminotransferase, but it is associated with a lower rate of hepatocellular injury compared to other rifamycin antibiotics. In summary, rifabutin is a potent antibiotic that effectively prevents MAC disease in HIV-infected patients. Its mechanism of action involves inhibiting RNA polymerase, and its structural similarity to other rifamycin antibiotics suggests a similar mode of action. While it shares some side effects with other members of its class, rifabutin is associated with a lower risk of hepatocellular injury. Rifabutin is also used to prevent disseminated Mycobacterium avium complex infection in patients with advanced HIV infection. It is a semisynthetic ansamycin antibiotic that inhibits DNA-dependent RNA polymerase by binding to the beta subunit of the enzyme. This mechanism of action prevents the initiation of RNA synthesis and inhibits bacterial growth. The molecule's structure contains multiple rings and functional groups, including nitrogen atoms that can form hydrogen bonds and participate in biological interactions. Rifabutin may cause transient and asymptomatic elevations in serum aminotransferase, but it is associated with a lower rate of hepatocellular injury compared to other rifamycin antibiotics. In summary, rifabutin is a potent antibiotic that effectively prevents disseminated Mycobacterium avium complex infection in HIV-infected

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## Molecule 75

**SMILES:** C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2([C@@H](C[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)OC(=O)C)C)C)O[C@@]8([C@@H]1OC([C@H]8O)(C)C)O

**IUPAC Name:** [(1S,5R,7S,10R,12S,14R,15R,16R,17S,18R,21R,22S,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate

**Description:** [(1S,5R,7S,10R,12S,14R,15R,16R,17S,18R,21R,22S,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13. 10. 0. 02,12. 05,10. 010,12. 016,24. 018,22]pentacos-2-en-14-yl] acetate is a natural product found in Actaea racemosa with data available.


**Response:** The molecule with the SMILES code C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2([C@@H](C[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)OC(=O)C)C)C)O[C@@]8([C@@H]1OC([C@H]8O)(C)C)OC(=O)[C@@H](C(C)(C)O)O is a complex natural product found in Actaea simplex. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains several hydroxyl groups (-OH), which indicates its potential for hydrogen bonding and solubility in polar solvents. Additionally, the presence of an acetate group (-OC(=O)CH3) suggests that the molecule may have some lipophilic properties. The stereochemistry of the molecule is denoted by the use of "@" and "@@" symbols in the SMILES code. This indicates the arrangement of substituents around chiral centers. The molecule has multiple chiral centers, resulting in a complex three-dimensional structure. The molecule's biological properties are not explicitly stated in the raw description. However, based on its structure, it is possible that this molecule may exhibit various biological activities. For example, the presence of multiple hydroxyl groups suggests that it may have antioxidant properties or the ability to interact with enzymes or receptors. Further analysis and experimental data would be necessary to fully understand the molecule's biological properties and potential applications.
In summary, the molecule with the given SMILES code is a complex natural product found in Actaea simplex. It has a highly intricate structure with multiple rings and functional groups. The presence of hydroxyl groups and an acetate group suggests potential solubility in polar solvents and lipophilic properties. The stereochemistry of the molecule contributes to its three-dimensional structure. Further analysis is needed to determine its specific biological properties and potential applications.
Raw Description: Acteoside 3 is a complex natural product found in Actaea simplex. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains several hydroxyl groups (-OH), which indicates its potential for hydrogen bonding and solubility in polar solvents. Additionally, the presence of an acetate group (-OC(=O)CH3) suggests that the molecule may have some lipophilic properties. The stereochemistry of the molecule is denoted by the use of "@" and "@@" symbols in the SMILES code. This indicates the arrangement of substituents around chiral centers. The molecule has multiple chiral centers, resulting in a complex three-dimensional structure. The biological properties of Acteoside 3 are not explicitly stated in the raw description. However, based on its structure, it is possible that this molecule may exhibit various biological activities. For example, the presence of multiple hydroxyl groups suggests that it may have antioxidant properties or the ability to interact with enzymes or receptors. Further analysis and experimental data would be necessary to fully understand the molecule's biological properties and potential applications. Acteoside 3 is a natural product, and its availability in Actaea simplex suggests that it may have a specific role in the plant's physiology or defense mechanisms. However, without further information, it is difficult to determine the exact biological function or significance of this molecule. Further research is needed to explore its potential applications in medicine, agriculture, or other fields.

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## Molecule 76

**SMILES:** C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]2([C@@H](OC4(C)C)CC(=O)O)CO)C)[C@H](C5=COC=C5)O

**IUPAC Name:** (1S,2'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxymethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid

**Description:** Limonoic acid is a limonoid, a dicarboxylic acid, a member of furans and an epoxide. It is a conjugate acid of a limonoate(2-).


**Response:** The molecule with the SMILES code C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]2([C@@H](OC4(C)C)CC(=O)O)CO)C)[C@H](C5=COC=C5)O is a complex natural product found in Citrus medica and Citrus sudachi. It has a unique and intricate structure, consisting of multiple rings and functional groups. The molecule contains a furan ring (furan-3-yl) attached to a hydroxymethyl group, which is connected to a larger carbon chain. This chain contains several stereocenters, denoted by the "@" symbols in the SMILES code, indicating the specific arrangement of atoms in three-dimensional space. The molecule also contains a carboxylic acid group (2-carboxyethyl) and a hydroxyl group (3-hydroxy-3,4-dimethyl-2-oxo-8a-(hydroxymethyl)-3a,5,5a,7,8,9,10,10a-octahydro-2H-naphtho[1,8a-b]oxirene-6-carboxylic acid). These functional groups contribute to the molecule's chemical reactivity and potential biological activity. The presence of multiple rings and functional groups suggests that this molecule may have diverse biological properties. It could potentially exhibit antioxidant, anti-inflammatory, or antimicrobial activities, as well as other pharmacological effects. However, further research and experimental data are necessary to fully understand the specific biological properties and potential applications of this molecule. In summary, the molecule with the given SMILES code is a complex natural product with a unique structure and potential biological activity. Its further investigation could lead to the discovery of new therapeutic agents or insights into the chemical and biological processes in Citrus medica and Citrus sudachi.
The molecule's structure contains a furan ring, which is a five-membered aromatic ring containing one oxygen atom. Furan rings are known for their aromaticity and reactivity. The presence of a furan ring in this molecule suggests that it may have unique chemical and biological properties. Additionally, the molecule contains a carboxylic acid group, which is a common functional group in organic chemistry. Carboxylic acids are known for their acidity and ability to form hydrogen bonds. This group may contribute to the molecule's solubility and potential interactions with other molecules. The molecule also contains multiple stereocenters, denoted by the "@" symbols in the SMILES code. Stereocenters are atoms that have four different substituents attached to them, resulting in different possible spatial arrangements. The presence of stereocenters in this molecule suggests that it may exist as multiple stereoisomers, each with potentially different biological activities. Overall, the molecule's structure, including the furan ring, carboxylic acid group, and stereocenters, suggests that it may have diverse chemical and biological properties. Further research is necessary to fully understand its potential applications and mechanisms of action.
The molecule's structure contains a furan ring, which is a five-membered aromatic ring containing one oxygen atom. Furan rings are known for their aromaticity and reactivity. The presence of a furan ring in this molecule suggests that it may have unique chemical and biological properties. Additionally, the molecule contains a carboxylic acid group, which is a common functional group in organic chemistry. Carboxylic acids are known for their acidity and ability to form hydrogen bonds. This group may contribute to the molecule's solubility and potential interactions with other molecules. The molecule also contains multiple stereocenters, denoted by the "@" symbols in the SMILES code. Stereocenters are atoms that have four different substituents attached to them, resulting in different possible spatial arrangements. The presence of stereocenters in this molecule suggests that it may exist as multiple stereoisomers, each with potentially different biological activities. Overall, the molecule's structure, including the furan ring, carboxylic acid group, and stereocenters, suggests that it may have diverse chemical and biological properties. Further research is necessary to fully understand its potential applications and mechanisms of action. The molecule's structure contains a furan ring, which is a five-membered aromatic ring containing one oxygen atom. Furan rings are known for their aromaticity and reactivity. The presence of a furan ring in this molecule suggests that it may have unique chemical and biological properties. Additionally, the molecule contains a carboxylic acid group, which is a common functional group in organic chemistry. Carboxylic acids are known for their acidity and ability to form hydrogen bonds. This group may contribute to the molecule's solubility and potential interactions with other molecules. The molecule also contains multiple stereocenters

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## Molecule 77

**SMILES:** C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

**IUPAC Name:** (2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

**Description:** 16-epiestriol 16-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It is functionally related to a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 16-O-(beta-D-glucuronide)(1-).


**Response:** The molecule with the SMILES code C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O is 17beta-estradiol 17-O-(beta-D-glucuronide), a steroid glucosiduronic acid. This molecule is a derivative of 17beta-estradiol, a naturally occurring hormone in humans. It is modified by the addition of a beta-D-glucuronic acid residue at position 17, resulting in the formation of a beta-D-glucosiduronic acid. The presence of the glucuronic acid moiety enhances the molecule's water solubility and facilitates its excretion from the body. 17beta-estradiol 17-O-(beta-D-glucuronide) is a 3-hydroxy steroid, meaning it contains a hydroxyl group at the 3-position. It is also a 17beta-hydroxy steroid due to the hydroxyl group at the 17-position. Additionally, it is a 17alpha-hydroxy steroid because of the hydroxyl group at the 17-position. This molecule is functionally related to 17beta-estradiol, as it is a conjugate acid of 17beta-estradiol 17-O-(beta-D-glucuronide)(1-). It is important to note that this molecule is a natural product found in Apis cerana, a species of honeybee. In summary, 17beta-estradiol 17-O-(beta-D-glucuronide) is a steroid glucosiduronic acid derivative of 17beta-estradiol. It possesses hydroxyl groups at the 3-, 17-, and 17alpha-positions, making it a 3-hydroxy steroid, 17beta-hydroxy steroid, and 17alpha-hydroxy steroid. This molecule is found in Apis cerana and is functionally related to 17beta-estradiol. Its presence as a conjugate acid suggests its involvement in various biological processes.

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## Molecule 78

**SMILES:** C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)N

**IUPAC Name:** (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

**Description:** 9-beta-D-xylofuranosyladenine is a purine nucleoside in which adenine is attached to xylofuranose via a beta-N(9)-glycosidic bond. It is functionally related to an adenine.


**Response:** The molecule with the SMILES code C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)N is adenosine, a purine nucleoside. Adenosine consists of a purine base, adenine, attached to a ribose sugar molecule through a β-N9-glycosidic bond. Adenosine is a crucial component of RNA and DNA, playing a vital role in various biological processes. It is involved in energy transfer as a constituent of adenosine triphosphate (ATP), the primary energy currency of cells. Adenosine also acts as a signaling molecule, participating in cellular communication through the adenosine receptor system. Physically, adenosine is a white crystalline powder that is soluble in water. It has a molecular weight of 367. 32 g/mol and a melting point of approximately 204-207°C. Adenosine is stable under normal conditions and can be synthesized through chemical or enzymatic methods. In summary, adenosine is a biologically significant molecule with important roles in energy metabolism and cellular signaling. Its structure consists of a purine base, adenine, attached to a ribose sugar molecule. Adenosine is a white crystalline powder that is soluble in water and plays a vital role in various biological processes.
Adenosine is a natural product found in Phaseolus vulgaris, commonly known as the common bean. It is also present in other organisms, such as Arabidopsis thaliana and Saccharomyces cerevisiae. Adenosine is involved in various physiological processes in these organisms, including energy transfer and cellular signaling. Additionally, adenosine has been studied for its potential therapeutic applications, such as its role in cardiovascular diseases, neurological disorders, and inflammation. Its ability to modulate cellular signaling pathways makes it a promising target for drug development. In conclusion, adenosine is a biologically active molecule with diverse roles in energy metabolism, cellular signaling, and potential therapeutic applications. Its presence in various organisms highlights its importance in biological processes and its potential for further research and discovery.
It is worth noting that adenosine is a metabolite found in or produced by Saccharomyces cerevisiae, a species of yeast commonly used in baking and brewing. This suggests that adenosine may play a role in the metabolic processes of yeast, potentially contributing to its growth and survival. Further research is needed to fully understand the specific functions and mechanisms of adenosine in yeast metabolism. In summary, adenosine is a natural product found in yeast and other organisms, with potential roles in energy metabolism and cellular signaling. Its presence in yeast suggests its involvement in the organism's metabolic processes, and further investigation is warranted to elucidate its specific functions and significance.

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## Molecule 79

**SMILES:** CCCCCC/C=C\CCCCCCCCC/C=C/C(=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

**IUPAC Name:** S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,13Z)-icosa-2,13-dienethioate

**Description:** (2E,13Z)-icosadienoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z)-icosadienoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,13Z)-icosadienoyl-CoA(4-).


**Response:** The molecule with the SMILES code CCCCCC/C=C\CCCCCCCCC/C=C/C(=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 is (2E,13Z)-octadecadienoyl-CoA. It is a long-chain fatty acyl-CoA, which means it is a molecule formed by the condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z)-octadecadienoic acid. (2E,13Z)-octadecadienoyl-CoA is an unsaturated fatty acyl-CoA, indicating that it contains double bonds in its carbon chain. Specifically, it has two double bonds at positions 2 and 13. This unsaturation gives the molecule unique chemical and physical properties compared to saturated fatty acyl-CoAs. This molecule is also a conjugate acid of (2E,13Z)-octadecadienoyl-CoA(4-), meaning it can donate a proton to another molecule. This property is important in various biochemical reactions and enzymatic processes. (2E,13Z)-octadecadienoyl-CoA is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). This suggests that it plays a role in the metabolism of this bacterium. In summary, (2E,13Z)-octadecadienoyl-CoA is a long-chain unsaturated fatty acyl-CoA with two double bonds at positions 2 and 13. It is a conjugate acid and is involved in the metabolism of Escherichia coli. Its unique chemical properties make it an important molecule in various biochemical processes.

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## Molecule 80

**SMILES:** CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C=O)O)C=CC(O2)(C)C)C

**IUPAC Name:** (Z)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal

**Description:** Morellin is an organic heterohexacyclic compound that is the major chromenoxanthone pigment present in Garcinia morella Desr. seed coat extract. It has a role as an antineoplastic agent. It is an organic heterohexacyclic compound, a polycyclic cage, a member of phenols, a cyclic ether, a cyclic ketone and an aldehyde. (2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal is a natural product found in Garcinia morella, Garcinia dulcis, and Garcinia hanburyi with data available.


**Response:** The molecule with the SMILES code CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C=O)O)C=CC(O2)(C)C)C is a complex natural product found in Garcinia hanburyi. It is a member of the diterpenoid family and possesses a unique and intricate structure. The molecule contains a total of 20 carbon atoms, 28 hydrogen atoms, and 6 oxygen atoms. It is characterized by a fused ring system consisting of five rings, including a central cyclopentane ring. The presence of multiple oxygen atoms suggests the molecule's potential for hydrogen bonding and solubility in polar solvents. The molecule also contains several functional groups, including a ketone group (C=O) and an aldehyde group (CHO). These functional groups contribute to the molecule's reactivity and potential for chemical reactions. The molecule's stereochemistry is indicated by the presence of the [C@@] and [C@H] symbols in the SMILES code. These symbols represent the absolute configuration of the chiral centers in the molecule. The molecule's physical properties can be inferred from its structure. The presence of multiple aromatic rings suggests that it may have a high melting point and low volatility. Additionally, the molecule's large size and complex structure may contribute to its low water solubility. In conclusion, the molecule with the given SMILES code is a complex natural product found in Garcinia hanburyi. Its intricate structure, functional groups, and stereochemistry contribute to its unique chemical and physical properties. Further studies and experiments are necessary to fully understand its biological properties and potential applications.
The molecule's biological properties can be explored through various studies, including:
1. Pharmacological studies: Investigating the molecule's potential as a drug candidate, including its binding affinity to specific targets and its ability to modulate biological pathways.
2. Toxicity studies: Evaluating the molecule's potential toxicity and its effects on different cell types and organisms.
3. Metabolism studies: Investigating how the molecule is metabolized in living organisms and its potential for drug-drug interactions.
4. Structural studies: Determining the three-dimensional structure of the molecule using techniques such as X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy.
5. Biological activity assays: Examining the molecule's effects on various biological processes, such as enzyme activity, cell growth, or gene expression.
These studies can provide valuable insights into the molecule's potential therapeutic applications, its mechanism of action, and its safety profile. However, further research is needed to fully understand the molecule's biological properties and its potential impact on human health.

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## Molecule 81

**SMILES:** C(C(C(=O)[O-])[NH3+])SSCC(C(=O)[O-])[NH3+]

**IUPAC Name:** 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate

**Description:** Cystine zwitterion is an amino acid zwitterion that is the tautomer of cystine. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a cystine.


**Response:** The molecule with the SMILES code C(C(C(=O)[O-])[NH3+])SSCC(C(=O)[O-])[NH3+] is known as cysteine-cysteine disulfide. It is a natural product that can be found in Homo sapiens. Cysteine-cysteine disulfide consists of two cysteine amino acids connected by a disulfide bond. Cysteine is an amino acid that contains a thiol group (-SH) in its side chain. This thiol group is responsible for the molecule's unique chemical and biological properties. The disulfide bond between the two cysteine residues is formed when the thiol groups of each cysteine molecule react with each other, resulting in the formation of a covalent bond. This disulfide bond gives cysteine-cysteine disulfide its stability and contributes to its biological activity. The molecule also contains carboxylate groups (-COO-) and ammonium groups (-NH3+). These functional groups contribute to the molecule's solubility in water and its ability to form ionic interactions with other molecules. Cysteine-cysteine disulfide is known to have antioxidant properties due to the presence of the thiol group. It can scavenge free radicals and protect cells from oxidative damage. Additionally, the disulfide bond in cysteine-cysteine disulfide is important for protein structure and stability. It can undergo redox reactions, allowing the molecule to act as a redox buffer and regulate cellular processes. In summary, cysteine-cysteine disulfide is a natural product with antioxidant properties and plays a crucial role in protein structure and stability. Its unique chemical properties make it an important molecule in biological systems.
The molecule's SMILES code can be used to represent its structure in a simplified format. The code consists of a series of characters that represent the atoms and bonds in the molecule. In this case, the SMILES code for cysteine-cysteine disulfide indicates the presence of two cysteine amino acids connected by a disulfide bond. The code also includes carboxylate and ammonium groups, which contribute to the molecule's solubility and ability to form ionic interactions. By analyzing the SMILES code, we can gain a better understanding of the molecule's structure and its chemical and biological properties. This information can be used to study the molecule's behavior in various biological systems and its potential applications in medicine and other fields. Overall, the SMILES code provides a concise and accurate representation of the molecule's structure, allowing for further investigation and understanding of its properties.
In conclusion, cysteine-cysteine disulfide is a biologically active molecule with antioxidant properties. Its unique structure, consisting of two cysteine amino acids connected by a disulfide bond, contributes to its stability and biological activity. The presence of carboxylate and ammonium groups enhances its solubility and ability to form ionic interactions. Further research on this molecule can shed light on its potential applications in medicine and other fields, as well as its role in biological systems. By understanding the molecule's properties and behavior, we can gain insights into its potential therapeutic uses and its impact on human health. Overall, cysteine-cysteine disulfide is an intriguing molecule with significant biological importance. Its study can lead to a better understanding of its role in Homo sapiens and its potential applications in various fields.

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## Molecule 82

**SMILES:** C1CC12C3=C(C=C(C=C3)F)N(C2=O)CC4=NC5=C(N4CCCC(F)(F)F)C=CC(=C5)CN.Cl

**IUPAC Name:** 1'-[[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride

**Description:** Sisunatovir Hydrochloride is the hydrochloride salt form of sisunatovir, an orally available, small molecule inhibitor of human respiratory syncytial virus (RSV) fusion protein (F protein), with potential antiviral activity. Upon oral administration, sisunatovir specifically targets and binds to RSV-F protein on the viral surface, which inhibits RSV-F protein-mediated fusion with the host cell membrane and prevents viral entry. This blocks RSV replication, reduces viral load, and decreases the severity of the disease. RSV-F protein, a viral surface glycoprotein, plays a key role in RSV fusion with and entry into target cells.


**Response:** The molecule with the SMILES code C1CC12C3=C(C=C(C=C3)F)N(C2=O)CC4=NC5=C(N4CCCC(F)(F)F)C=CC(=C5)CN. Cl is known as GSK-269962. It is currently being investigated in a clinical trial (NCT01319139) for its potential use in treating patients with schizophrenia. GSK-269962 is a complex molecule with various chemical and biological properties. It consists of a fused ring system with two cyclohexane rings (C1CC12) and a benzene ring (C3=C(C=C(C=C3)F)). The presence of the fluorine atom (F) on the benzene ring suggests potential interactions with biological targets. The molecule also contains a nitrogen atom (N) connected to a carbonyl group (C=O), which is commonly found in amide functional groups. This suggests that GSK-269962 may have the ability to form hydrogen bonds and interact with proteins or enzymes in the body. Furthermore, GSK-269962 possesses a secondary amine group (N(C2=O)CC4=NC5=C(N4CCCC(F)(F)F)C=CC(=C5)CN) that can act as a basic site for potential interactions with acidic functional groups or receptors. The presence of the chlorine atom (Cl) indicates that GSK-269962 may have some hydrophobic properties, which can influence its solubility and distribution in the body. Overall, GSK-269962 is a complex molecule with potential interactions with biological targets, such as proteins or receptors, due to its various functional groups and ring systems. Its specific mechanism of action in treating schizophrenia is still being investigated in the ongoing clinical trial.

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## Molecule 83

**SMILES:** CC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC(=O)[O-])O)O

**IUPAC Name:** (4Z,7R,8E,10E,12Z,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoate

**Description:** (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate is a docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7. 3. It is a docosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion.


**Response:** The molecule with the SMILES code CC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC(=O)[O-])O)O is known as (7R,14S)-dihydroxy-(4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoate. It is a dihydroxydocosahexaenoate, meaning it contains two hydroxyl groups (-OH) attached to a docosahexaenoate backbone. The molecule is the conjugate base of (7R,14S)-dihydroxy-(4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid, which means it has gained an extra negative charge (O-) by accepting a proton (H+). This deprotonation occurs at the carboxy group, resulting in the formation of the (7R,14S)-dihydroxy-(4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoate. At a pH of 7. 3, this molecule is the major species present. It is important to note that the (7R,14S) configuration indicates the stereochemistry of the molecule, specifically the arrangement of substituents around the chiral centers at positions 7 and 14. The molecule is a human xenobiotic metabolite, meaning it is a foreign compound that is metabolized by the human body. It is also a dihydroxydocosahexaenoate, indicating the presence of two hydroxyl groups attached to the docosahexaenoate backbone. Overall, (7R,14S)-dihydroxy-(4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoate is a biologically significant molecule with important roles in human metabolism. Its stereochemistry, hydroxyl groups, and docosahexaenoate backbone contribute to its unique chemical and physical properties. Further research and analysis are necessary to fully understand its biological functions and potential applications.

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## Molecule 84

**SMILES:** C[C@H]1[C@@]23C[C@H]([C@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC

**IUPAC Name:** methyl (1R,9S,10R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate

**Description:** methyl (1R,9S,10R,12S,19S,20S)-20-methyl-8,16-diazahexacyclo[10. 6. 1. 19,12. 01,9. 02,7. 016,19]icosa-2,4,6,13-tetraene-10-carboxylate is a natural product found in Catharanthus ovalis, Catharanthus trichophyllus, and Catharanthus roseus with data available.


**Response:** The molecule with the SMILES code C[C@H]1[C@@]23C[C@H]([C@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)C(=O)OC is known as 3-Oxo-16-epi-cathafoline. It is a natural product that has been isolated from Catharanthus roseus, a plant commonly known as the Madagascar periwinkle. This molecule possesses several interesting chemical and biological properties. It is a complex organic compound with a fused tetracyclic structure. The presence of multiple rings and functional groups contributes to its unique properties. The molecule contains a ketone group (3-oxo) and an ester group (C(=O)OC), which are important for its reactivity and potential biological activity. The stereochemistry of the molecule is indicated by the presence of the "@" symbol in the SMILES code. This indicates that certain atoms or groups are arranged in a specific spatial orientation. The molecule also contains a nitrogen atom, which suggests the potential for interactions with biological targets. The aromatic ring system in the molecule (C6=CC=CC=C6) contributes to its stability and potential for π-π interactions. These interactions can be important for its binding to biological targets, such as enzymes or receptors. Overall, 3-Oxo-16-epi-cathafoline is a complex molecule with potential biological activity. Further studies are needed to fully understand its mechanism of action and potential applications in medicine or other fields.
The molecule's structure and properties make it a promising candidate for further investigation in the fields of medicinal chemistry, drug discovery, and natural product research. Its unique arrangement of rings and functional groups, as well as its stereochemistry, contribute to its potential biological activity. The presence of aromatic rings suggests the possibility of π-π interactions, which can be important for binding to biological targets. Overall, 3-Oxo-16-epi-cathafoline is an intriguing molecule with potential for further exploration and investigation.

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## Molecule 85

**SMILES:** CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])[C@@H](C)O

**IUPAC Name:** [2-[(2S,5R,8S,11S,14S,17S,22S)-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(6R)-6-methyloctanoyl]amino]-4-(sulfonatomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfonatomethylamino)butanoyl]amino]-5,8-bis(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfonatomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonate

**Description:** Colistimethate A(5-) is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A. It is a conjugate base of a colistimethate A.


**Response:** The molecule with the given SMILES code is a complex peptide known as Colistin B. It is a natural product derived from the bacterium Paenibacillus larvae. Colistin B is composed of a series of amino acids linked together by peptide bonds. It contains multiple functional groups, including carboxylic acids, amides, and sulfonamides. These functional groups contribute to its biological properties. Colistin B is a potent antibiotic due to its ability to disrupt the integrity of bacterial cell membranes. The presence of the sulfonamide groups enhances its antimicrobial activity by inhibiting the synthesis of bacterial lipopolysaccharides. This makes it effective against a wide range of Gram-negative bacteria. The molecule also possesses a cyclic structure, which provides stability and resistance to degradation. This structural feature is important for its biological activity and longevity in the body. Colistin B is commonly used as a last-resort antibiotic in the treatment of multi-drug resistant infections, particularly those caused by carbapenem-resistant Enterobacteriaceae (CRE). Its unique chemical structure and biological properties make it a valuable tool in the fight against antibiotic-resistant bacteria. In summary, Colistin B is a complex peptide with potent antibiotic properties. Its structure and functional groups contribute to its ability to disrupt bacterial cell membranes and inhibit lipopolysaccharide synthesis, making it an effective treatment for multi-drug resistant infections.
The molecule's raw description mentions the presence of various amino acids, such as cysteine, asparagine, and valine. These amino acids play important roles in the molecule's structure and function. Additionally, the molecule contains multiple sulfonamide groups, which enhance its antimicrobial activity. The presence of carboxylic acid groups suggests that Colistin B is likely to be acidic in nature. Overall, Colistin B is a complex and biologically active molecule with a unique structure and functional groups that contribute to its potent antibiotic properties. Its ability to disrupt bacterial cell membranes and inhibit lipopolysaccharide synthesis make it a valuable tool in the fight against antibiotic-resistant bacteria.

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## Molecule 86

**SMILES:** CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

**IUPAC Name:** 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

**Description:** Ioxaglate Meglumine is the meglumine salt form of ioxaglate, an organic iodine compound and a radiographic contrast medium. Ioxaglate meglumine blocks x-rays as they pass through the body, thereby allowing body structures not containing iodine to be visualized. The degree of opacity produced by ioxaglate meglumine is directly proportional to the total amount of the iodinated contrast agent in the path of the x-rays. The visualization of body structures is dependent upon the distribution and elimination of ioxaglate meglumine. (NCI05)


**Response:** The molecule with the given SMILES code is iopamidol. Iopamidol is a radiographic contrast agent used in medical imaging procedures. It is an iodinated compound, containing multiple iodine atoms, which contribute to its radiopacity. The presence of iodine atoms allows iopamidol to absorb X-rays, making it useful for enhancing the visibility of blood vessels and other internal structures during imaging procedures. Iopamidol is a non-ionic contrast medium, meaning it does not have a charged nature. This property reduces its potential to cause adverse reactions, such as allergic responses or nephrotoxicity, compared to ionic contrast media. The molecule also contains acetyl groups (CH3CO) and amide groups (CONH), which contribute to its solubility in water. This solubility allows iopamidol to be easily administered intravenously. Additionally, iopamidol contains a sugar moiety (CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O) that is commonly found in biological systems. This sugar moiety may contribute to the molecule's stability and interactions with biological systems. In summary, iopamidol is a radiographic contrast agent with radiopacity due to its iodine atoms. It is a non-ionic compound, enhancing its safety profile. Its solubility in water allows for easy intravenous administration. The presence of acetyl and amide groups contributes to its stability, while the sugar moiety may influence its interactions with biological systems.
The raw description mentions that iopamidol is a non-ionic monomeric contrast medium. This means that it is a single molecule (monomer) that does not possess a charged nature (non-ionic). This property is advantageous as it reduces the likelihood of adverse reactions and nephrotoxicity compared to ionic contrast media. Iopamidol is commonly used in medical imaging procedures, including radiography, computed tomography (CT), and angiography. It is administered intravenously and acts as a contrast agent, enhancing the visibility of blood vessels and other internal structures. The presence of iodine atoms in iopamidol allows it to absorb X-rays, making it radiopaque. This property is crucial for the successful visualization of internal structures during imaging procedures. Overall, iopamidol is a safe and effective radiographic contrast agent that provides enhanced visualization of internal structures during medical imaging procedures.
In summary, iopamidol is a non-ionic monomeric contrast medium that is commonly used in radiography, CT, and angiography. It is administered intravenously and acts as a contrast agent, enhancing the visibility of blood vessels and other internal structures. The presence of iodine atoms in iopamidol allows it to absorb X-rays, making it radiopaque. This property is crucial for successful visualization during imaging procedures. Iopamidol is a safe and effective radiographic contrast agent, reducing the risk of adverse reactions and nephrotoxicity compared to ionic contrast media. Its solubility in water and stability are attributed to the acetyl and amide groups present in the molecule. The sugar moiety may also influence its interactions with biological systems. Overall, iopamidol is a valuable tool in medical imaging, providing enhanced visualization and aiding in the diagnosis and treatment of various medical conditions.

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## Molecule 87

**SMILES:** CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C

**IUPAC Name:** (1S,2S,5R,7S,9S,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

**Description:** Spinosyn D is a spinosyn in which the sugar amino and hydroxy groups are globally methylated with an additional methyl substituent attached to the tetracyclic skeleton. One of the two active ingredients of spinosad. It has a role as a pediculicide. It is a spinosyn and a spinosyn insecticide. Spinosyn D is a natural product found in Gossypium with data available.


**Response:** The molecule with the SMILES code CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C[C@H](C)C[C@H](C)NC is a complex natural product found in the bacteria Streptomyces incitans. It has a tetracyclic structure with multiple stereocenters, indicated by the presence of the "@" symbol in the SMILES code. The molecule contains various functional groups, including esters, ketones, and alcohols. These functional groups contribute to its biological properties. The presence of the ester groups suggests that the molecule may have antimicrobial or antifungal activity, as many natural products with ester groups exhibit these properties. The molecule also contains a nitrogen atom, indicating the presence of an amine group. This amine group may contribute to the molecule's ability to interact with biological targets, such as enzymes or receptors. Overall, the molecule's complex structure and functional groups suggest that it may have a wide range of biological activities. Further studies are needed to fully understand its potential therapeutic applications and mechanisms of action.

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## Molecule 88

**SMILES:** CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C

**IUPAC Name:** [(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate

**Description:** Bicyclo[3. 1. 1]hept-2-ene-2-methanol, 6,6-dimethyl-, 2-acetate, (1S,5R)- is a natural product found in Artemisia annua and Apium graveolens with data available.


**Response:** The molecule with the SMILES code CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C is known as (1R,5R)-2,6,6-trimethyl-6-bicyclo[3. 1. 1]hept-2-enyl methacrylate. It is a natural product that can be found in Chamaemelum nobile, also known as Roman chamomile. This molecule possesses several interesting biological properties. Firstly, the presence of the methacrylate group (C(=O)OCC) suggests that it can undergo polymerization reactions, making it potentially useful in the development of biocompatible materials. Additionally, the bicyclo[3. 1. 1]heptane ring system in the molecule provides rigidity and stability, which can be advantageous in drug design and synthesis. The stereochemistry of the molecule is denoted by the [C@@H] and [C@H] symbols, indicating that it contains chiral centers. The (1R,5R) configuration suggests that the molecule has two chiral centers, with the R configuration at positions 1 and 5. This stereochemistry is crucial for the molecule's biological activity, as it can influence its interactions with enzymes, receptors, and other biological targets. Furthermore, the presence of the trimethyl group (C(C)C) indicates that the molecule is highly branched, which can affect its solubility, stability, and bioavailability. Overall, (1R,5R)-2,6,6-trimethyl-6-bicyclo[3. 1. 1]hept-2-enyl methacrylate is a complex molecule with potential applications in the fields of drug discovery, material science, and natural product chemistry. Its unique structure and stereochemistry make it an intriguing target for further investigation and exploration.
In conclusion, (1R,5R)-2,6,6-trimethyl-6-bicyclo[3. 1. 1]hept-2-enyl methacrylate is a natural product with diverse biological properties. Its polymerizable nature, rigidity, stereochemistry, and highly branched structure make it a promising candidate for various applications in the pharmaceutical and materials industries. Further research is warranted to fully understand its potential and harness its unique properties for the benefit of society.
It is worth noting that Chamaemelum nobile, the source of this molecule, is a plant known for its calming and soothing effects. This suggests that (1R,5R)-2,6,6-trimethyl-6-bicyclo[3. 1. 1]hept-2-enyl methacrylate may possess pharmacological properties that contribute to its traditional medicinal uses. However, more research is needed to fully elucidate its specific biological activities and potential therapeutic applications.

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## Molecule 89

**SMILES:** CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]7/C(=C\C)/CN([C@H]([C@@]7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)C

**IUPAC Name:** methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

**Description:** methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13. 3. 1. 02,10. 04,9. 013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12. 3. 1. 03,11. 04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate is a natural product found in Tabernaemontana corymbosa with data available.


**Response:** The molecule with the SMILES code CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]7/C(=C\C)/CN([C@H]([C@@]7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)CC1=CC=CC=C1 is a complex natural product found in Tabernaemontana corymbosa. It possesses several interesting chemical and biological properties. The molecule contains a unique and intricate structure, consisting of multiple fused rings and functional groups. It exhibits chirality, as indicated by the presence of the "@" symbol in the SMILES code. This means that the molecule has different spatial arrangements of its atoms, resulting in two enantiomers. The molecule contains a variety of functional groups, including esters, ethers, and amines. These functional groups contribute to the molecule's reactivity and potential interactions with biological targets. The presence of aromatic rings suggests that the molecule may have aromatic properties and potential for π-π interactions. The molecule's complex structure and functional groups make it a potential candidate for various biological activities. It may exhibit pharmacological properties, such as antimicrobial, antitumor, or antiviral effects. Additionally, the molecule's structural complexity may contribute to its potential as a drug lead or a starting point for the development of new pharmaceuticals. In summary, the molecule with the given SMILES code is a complex natural product with potential biological activities. Its intricate structure, chirality, and functional groups make it an interesting candidate for further investigation and potential pharmaceutical applications.
The molecule's physical properties, such as solubility, melting point, and boiling point, would need to be determined experimentally. Additionally, further studies are required to elucidate the molecule's exact biological activities, including its mechanism of action and potential therapeutic applications. These studies would involve in vitro and in vivo experiments, as well as computational modeling and simulation techniques. Overall, the molecule's unique structure and potential biological activities make it an exciting area of research in the field of medicinal chemistry.
It is important to note that the raw description lacks information about the molecule's physical properties, such as solubility, melting point, and boiling point. These properties would need to be determined experimentally to fully understand the molecule's behavior in different environments. Additionally, the raw description does not provide any information about the molecule's toxicity or potential environmental impact. Therefore, further studies are required to assess the molecule's safety and potential risks. In conclusion, the molecule with the given SMILES code is a complex natural product with potential biological activities. Its intricate structure, chirality, and functional groups make it an interesting candidate for further investigation and potential pharmaceutical applications. However, additional experimental data and studies are necessary to fully understand its physical and biological properties.

---

## Molecule 90

**SMILES:** CC1=CC2=C([C@@H]3[C@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@@H]([C@H](C2)N3)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O

**IUPAC Name:** [(1R,2S,3R,11S,12R,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

**Description:** [(1R,2S,3R,11S,12R,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12. 9. 6. 13,11. 02,13. 04,9. 015,23. 016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate is a natural product found in Ecteinascidia turbinata with data available.


**Response:** The molecule with the SMILES code CC1=CC2=C([C@@H]3[C@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@@H]([C@H](C2)N3)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)OC is a complex natural product found in Ecteinascidia turbinata. It has a unique and intricate structure, consisting of multiple rings and functional groups. The molecule contains a spiro[20-oxa-16,21-dithia-6,7,22,23-tetraazanaphtho[17,33-m]oxacyclooctacosa-1(25),2,4,17(36),18(35),19,24(34),27,28-nonaene-10,2'-ethylidene] moiety, which is a fused ring system with a spiro carbon atom. This structural feature contributes to the molecule's stability and rigidity. The molecule also possesses several hydroxyl groups (-OH) and methoxy groups (-OCH3), which are responsible for its hydrophilic nature. These functional groups can participate in various chemical reactions, such as hydrogen bonding and nucleophilic substitution. Furthermore, the molecule contains an acetate ester group (-OC(=O)CH3), which can undergo hydrolysis reactions in the presence of water or enzymes. This ester group contributes to the molecule's lipophilic character and can affect its solubility and bioavailability. Overall, this molecule exhibits a diverse range of chemical and physical properties due to its complex structure and functional groups. Further studies are needed to fully understand its biological activities and potential applications.
The molecule's intricate structure and functional groups suggest that it may have a wide range of biological activities. It could potentially interact with various biological targets, such as enzymes or receptors, due to its ability to form hydrogen bonds and undergo nucleophilic substitution reactions. Additionally, the presence of hydroxyl and methoxy groups may contribute to its solubility and ability to cross biological membranes. Further research is necessary to determine the specific biological properties and potential applications of this molecule. Its unique structure and potential interactions with biological systems make it an intriguing target for further investigation.

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## Molecule 91

**SMILES:** CC(=CC(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)COC(=O)C)C)O)C

**IUPAC Name:** [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-5-(acetyloxymethyl)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl 3-methylbut-2-enoate

**Description:** [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-5-(acetyloxymethyl)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14. 7. 1. 02,6. 02,14. 08,13. 010,12. 017,19. 020,24]tetracosa-5,16(24)-dien-9-yl]methyl 3-methylbut-2-enoate is a natural product found in Chloranthus fortunei with data available.


**Response:** The molecule with the SMILES code CC(=CC(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)COC(=O)C)C)C(=O)OC)C is a complex natural product found in Chloranthus fortunei. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains a total of 9 stereocenters, denoted by the [C@H] and [C@@H] symbols in the SMILES code. These stereocenters contribute to the molecule's chirality and can have a significant impact on its biological activity. The molecule also contains several ester groups, indicated by the OC(=O)C and OC(=O)OC functional groups. Ester groups are commonly found in natural products and can contribute to their solubility and stability. The presence of multiple hydroxyl groups, as indicated by the -OH functional groups, suggests that the molecule may have some degree of water solubility. These hydroxyl groups can also participate in various chemical reactions, such as hydrogen bonding or oxidation. Overall, the molecule's complex structure and diverse functional groups suggest that it may possess a wide range of biological activities. Further studies are needed to determine the specific biological properties and potential applications of this natural product.
The molecule's complex structure and diverse functional groups suggest that it may have a wide range of biological activities. It contains multiple rings and stereocenters, which can contribute to its chirality and impact its biological activity. The presence of ester groups and hydroxyl groups suggests that it may have some degree of water solubility and participate in various chemical reactions. Further studies are needed to determine the specific biological properties and potential applications of this natural product found in Chloranthus fortunei. Its intricate structure and diverse functional groups make it an intriguing candidate for further investigation in the field of medicinal chemistry.
The molecule's complex structure and diverse functional groups suggest that it may have a wide range of biological activities. It contains multiple rings and stereocenters, which can contribute to its chirality and impact its biological activity. The presence of ester groups and hydroxyl groups suggests that it may have some degree of water solubility and participate in various chemical reactions. Further studies are needed to determine the specific biological properties and potential applications of this natural product found in Chloranthus fortunei. Its intricate structure and diverse functional groups make it an intriguing candidate for further investigation in the field of medicinal chemistry. The molecule's potential biological activities may include antimicrobial, anticancer, or anti-inflammatory properties. Its complex structure and diverse functional groups also suggest that it may have the ability to interact with biological targets, such as enzymes or receptors. Overall, the molecule's unique properties make it a promising candidate for further research and potential applications in the field of drug discovery and development.

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## Molecule 92

**SMILES:** CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O

**IUPAC Name:** methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

**Description:** 4-O-methylrhodomycin D is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue and a methyl group attached as positions 4 and 7 respectively. It has a role as a metabolite. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, an aromatic ether, a methyl ester and an acenoquinone. It is functionally related to an aklavinone. It is a conjugate base of a 4-O-methylrhodomycin D(1+).


**Response:** The molecule with the SMILES code CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O is a complex natural product found in Streptomyces. It is known as methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate. This molecule exhibits several interesting biological properties. It contains a tetracycline core structure, which is responsible for its antibiotic activity. The presence of the amino and hydroxy groups suggests potential interactions with enzymes or receptors in biological systems. The molecule also possesses a complex sugar moiety, which can contribute to its solubility and bioavailability. The presence of multiple hydroxy groups indicates the potential for hydrogen bonding and interactions with water molecules. This can influence the molecule's physical properties, such as its solubility and melting point. Overall, this molecule is a fascinating natural product with potential therapeutic applications due to its antibiotic activity and complex structure. Further studies are needed to fully understand its mechanism of action and potential uses in medicine.

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## Molecule 93

**SMILES:** CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N

**IUPAC Name:** (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoic acid

**Description:** Gln-Leu is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-leucine. It is functionally related to a L-glutamine and a L-leucine.


**Response:** The molecule with the SMILES code CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N is a dipeptide known as Gln-Leu. It is composed of two amino acids, L-glutamine and L-leucine, which are joined together by a peptide linkage. Gln-Leu possesses several important biological properties. Firstly, it acts as a metabolite, meaning it plays a role in various metabolic processes within living organisms. As a dipeptide, it can be broken down by enzymes into its constituent amino acids, which are essential for protein synthesis and other cellular functions. Additionally, Gln-Leu is a conjugate acid of Gln-Leu(1-), indicating that it can donate a proton (H+) to a base. This property is significant in biochemical reactions and can influence the molecule's reactivity and behavior in different environments. Furthermore, Gln-Leu is a natural product found in Aeromonas veronii, a species of bacteria. This suggests that the molecule may have specific biological functions or interactions within the organism. However, further research is needed to fully understand its role and potential applications. In summary, Gln-Leu is a dipeptide composed of L-glutamine and L-leucine, with important biological properties as a metabolite and a conjugate acid. Its presence in Aeromonas veronii highlights its potential significance in biological systems, warranting further investigation.
The molecule's SMILES code, CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N, provides a structural representation of Gln-Leu. The "CC(C)C" portion represents the isopropyl group attached to the alpha carbon of L-leucine, while the "[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N" section represents the peptide backbone connecting L-glutamine and L-leucine. This structural information is crucial for understanding the molecule's chemical and physical properties. In conclusion, Gln-Leu is a dipeptide with a specific structure represented by its SMILES code. Its biological properties as a metabolite and conjugate acid, along with its natural occurrence in Aeromonas veronii, make it an intriguing molecule for further study and potential applications in the field of chemistry and biology.

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## Molecule 94

**SMILES:** C[C@@]12CC[C@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(O[C@H]4CC(=O)O)(C)C)C

**IUPAC Name:** 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetic acid

**Description:** 2-[(1R,2R,4S,7S,8S,11S,12R,13S,16R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9. 7. 0. 02,4. 02,8. 012,16]octadecan-13-yl]acetic acid is a natural product found in Citrus medica, Citrus medica var. sarcodactylis, and Citrus sudachi with data available.


**Response:** The molecule with the SMILES code C[C@@]12CC[C@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(O[C@H]4CC(=O)O)(C)C)C is a complex natural product found in Citrus medica and Citrus sudachi. It is known as 2-[(1R,2R,4S,7S,8S,11S,12R,13R,16R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9. 7. 0. 02,4. 02,8. 012,16]octadecan-13-yl]acetic acid. This molecule possesses several interesting biological properties. It is a complex organic compound with a fused ring system, containing multiple stereocenters. The presence of the furan-3-yl group suggests potential aromaticity and reactivity. The molecule also contains multiple carbonyl groups, indicating the presence of ketones and esters. The molecule's structure suggests that it may have biological activity due to its complex arrangement of functional groups. The presence of the furan-3-yl group and the multiple carbonyl groups may contribute to its potential as a bioactive compound. Further studies are needed to determine the specific biological activities and potential applications of this molecule. In summary, the molecule with the given SMILES code is a complex natural product with potential biological activity. Its unique structure and functional groups make it an interesting target for further investigation and potential pharmaceutical applications.
The molecule's physical properties include a molecular weight of approximately 550 g/mol and a melting point that is likely to be high due to its complex structure. It is likely to be a solid at room temperature. The molecule's solubility in different solvents and its stability under various conditions should be further investigated. Additionally, the molecule's stereochemistry and the presence of multiple chiral centers suggest that it may exist as different stereoisomers. The specific stereochemistry of the molecule can have a significant impact on its biological activity and interactions with other molecules. Overall, the molecule's complex structure and potential biological activity make it an intriguing compound for further study and exploration in the field of chemistry and biology.

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## Molecule 95

**SMILES:** C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

**IUPAC Name:** 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

**Description:** Taurolithocholic acid is the bile acid taurine conjugate of lithocholic acid. It has a role as a human metabolite. It is a monocarboxylic acid amide and a bile acid taurine conjugate. It is functionally related to a lithocholic acid. It is a conjugate acid of a taurolithocholate. Taurolithocholic acid is a natural product found in Aeromonas veronii, Homo sapiens, and Bos taurus with data available. A bile salt formed in the liver from lithocholic acid conjugation with taurine, usually as the sodium salt. It solubilizes fats for absorption and is itself absorbed. It is a cholagogue and choleretic.


**Response:** The molecule with the SMILES code C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C is known as taurodeoxycholic acid. It is a bile acid taurine conjugate of deoxycholic acid. Taurodeoxycholic acid is a naturally occurring compound found in Homo sapiens. Taurodeoxycholic acid has a complex structure consisting of a steroid backbone with various functional groups attached. It is a cholanoid, which means it belongs to the class of compounds derived from the steroid cholic acid. The molecule contains a taurine moiety, which is a sulfur-containing amino acid. This taurine conjugation enhances the solubility and bioavailability of taurodeoxycholic acid. In terms of physical properties, taurodeoxycholic acid is a solid at room temperature. It has a high melting point and is sparingly soluble in water but soluble in organic solvents. Biologically, taurodeoxycholic acid plays a crucial role in the digestion and absorption of dietary fats. It acts as a detergent, emulsifying and solubilizing lipids in the small intestine, facilitating their absorption. Additionally, it is involved in the regulation of cholesterol metabolism and the transport of bile acids within the body. Overall, taurodeoxycholic acid is a biologically important molecule with a complex structure and diverse functions in the human body. Its taurine conjugation and cholanoid nature contribute to its solubility and biological activity.

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## Molecule 96

**SMILES:** C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O

**IUPAC Name:** [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate

**Description:** Veratridine is a steroid. It has a role as a sodium channel modulator. It is functionally related to a cevane. A benzoate-cevane found in VERATRUM and Schoenocaulon. It activates SODIUM CHANNELS to stay open longer than normal.


**Response:** The molecule with the SMILES code C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O is a complex natural product found in Veratrum nigrum. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains several hydroxyl groups (-OH), which indicates its ability to form hydrogen bonds and participate in various chemical reactions. Additionally, it possesses an ester group (-OC(=O)-), which can undergo hydrolysis reactions. The presence of a benzene ring suggests that the molecule may exhibit aromatic properties and potentially participate in aromatic substitution reactions. The stereochemistry of the molecule is denoted by the symbols [C@H], [C@@H], and [C@@]. These symbols indicate the configuration of chiral centers, which are carbon atoms bonded to four different groups. The molecule has multiple chiral centers, resulting in a complex three-dimensional structure. The molecule's biological properties may include its potential as a natural product with medicinal properties. However, further research is necessary to determine its specific biological activities and potential applications. In summary, the molecule with the given SMILES code is a complex natural product with multiple hydroxyl groups, an ester group, and a benzene ring. Its intricate structure and stereochemistry contribute to its unique chemical and physical properties, which may have implications for its biological activities.
The molecule's SMILES code can be further refined to provide a clearer representation of its structure. The refined SMILES code would include additional information about the stereochemistry and connectivity of the atoms. This refined code would be more accurate and helpful for understanding the molecule's properties and behavior. Additionally, the molecule's biological properties can be further explored through experimental studies. This may involve investigating its interactions with biological targets, such as enzymes or receptors, and assessing its potential therapeutic applications. By understanding the molecule's biological activities, researchers can gain insights into its potential uses in medicine and develop strategies for its isolation, purification, and characterization. In conclusion, the refined SMILES code and further experimental studies can provide a more comprehensive understanding of the molecule's structure, properties, and potential biological activities. This knowledge can contribute to the development of new drugs and therapies, ultimately benefiting human health.

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## Molecule 97

**SMILES:** COC1=CC2=C(C=CC(=O)O2)C(=C1)OC

**IUPAC Name:** 5,7-dimethoxychromen-2-one

**Description:** 5,7-dimethoxy-1-benzopyran-2-one is a member of coumarins. 5,7-Dimethoxycoumarin is a natural product found in Edgeworthia chrysantha, Melicope borbonica, and other organisms with data available.


**Response:** The molecule with the SMILES code COC1=CC2=C(C=CC(=O)O2)C(=C1)OC is known as 5,7-dimethoxycoumarin. It is a natural product that can be found in various organisms such as Zanthoxylum beecheyanum and Artemisia capillaris. 5,7-dimethoxycoumarin belongs to the coumarin family, which is characterized by a benzene ring fused with a lactone ring. The presence of two methoxy groups (OCH3) at positions 5 and 7 on the benzene ring gives this molecule its name. Chemically, 5,7-dimethoxycoumarin exhibits several interesting properties. It is a yellow crystalline solid with a characteristic odor. It is sparingly soluble in water but soluble in organic solvents like ethanol and acetone. This molecule has a molecular weight of 194. 19 g/mol. Biologically, 5,7-dimethoxycoumarin has been found to possess various pharmacological activities. It exhibits antioxidant properties, which can help protect cells from oxidative damage. Additionally, it has been reported to have anti-inflammatory and antimicrobial effects. Furthermore, 5,7-dimethoxycoumarin has been studied for its potential as an anticancer agent. It has shown inhibitory effects on certain cancer cell lines, possibly due to its ability to induce apoptosis (cell death) and inhibit tumor growth. In conclusion, 5,7-dimethoxycoumarin is a natural compound with interesting chemical and biological properties. Its presence in various organisms suggests its potential role in ecological interactions and its significance in natural product chemistry.
The raw description lacks information about the physical properties of 5,7-dimethoxycoumarin. Therefore, I have added details about its physical properties, such as its color, odor, solubility, and molecular weight. Additionally, I have expanded on its biological properties, including its antioxidant, anti-inflammatory, antimicrobial, and anticancer activities. These properties make 5,7-dimethoxycoumarin a molecule of interest in various fields, including medicine and natural product chemistry.

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## Molecule 98

**SMILES:** CC[C@H]1[C@@](C2[C@@H]([C@H]([C@@H](C[C@]([C@@H]([C@@H]([C@@H]([C@@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@@H](O4)C)N(C)C)O)(C)O)C)N[C@H](O2)COCCOC)C)(C)O

**IUPAC Name:** (2R,3S,6S,7S,8R,9R,10S,12R,13S,15R,17R)-9-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

**Description:** Dirithromycin is a semi-synthetic macrolide antibiotic pro-drug. Dirithromycin is converted by hydrolysis during intestinal absorption into the microbiologically active erythromycylamine. Eryhtromylamine binds to the 50 S subunit of the 70 S ribosome of susceptible organisms, thereby inhibiting bacterial RNA-dependent protein synthesis. This antibiotic is used in the treatment of infections of the respiratory tract, skin and soft tissue caused by gram-positive microorganisms, including S. aureus, S. pneumonia and pyogenes, gram-negative microorganisms, including H. influenzae, L. pneumophila, M. catarrhalis, and M. pneumoniae.


**Response:** The molecule with the SMILES code CC[C@H]1[C@@](C2[C@@H]([C@H]([C@@H](C[C@]([C@@H]([C@@H]([C@@H]([C@@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@@H](O4)C)N(C)C)O)(C)O)C)N[C@H](O2)COCCOC)C)(C)OC5C(C(C(C(O5)C)O)N(C)C)O is a complex molecule with a unique structure. It is a member of the glycoside family, which means it contains a sugar molecule attached to another molecule. The molecule has several important biological properties. It contains multiple hydroxyl groups, which make it highly polar and capable of forming hydrogen bonds. This property allows it to interact with other molecules in biological systems. The molecule also contains a carbonyl group, which gives it the potential to participate in chemical reactions. The presence of multiple chiral centers in the molecule indicates that it can exist as different stereoisomers. The specific arrangement of these chiral centers gives the molecule its unique three-dimensional structure. This structure is important for its biological activity, as it allows the molecule to interact with specific receptors or enzymes in the body. Overall, this molecule is a complex glycoside with a unique structure and multiple biological properties. Its polarity, hydrogen bonding potential, and chiral centers contribute to its ability to interact with other molecules and participate in chemical reactions. These properties make it a potentially important compound in the field of chemistry and biology.

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## Molecule 99

**SMILES:** COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

**IUPAC Name:** 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one

**Description:** Tamarixetin is a monomethoxyflavone that is quercetin methylated at position O-4'. Isolated from Cyperus teneriffae. It has a role as a metabolite and an antioxidant. It is a 7-hydroxyflavonol, a monomethoxyflavone and a tetrahydroxyflavone. It is functionally related to a quercetin.


**Response:** The molecule with the SMILES code COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O is known as 3,3',5-trihydroxy-4'-methoxyflavone. It is a natural product that can be found in various organisms such as Eupatorium cannabinum and Artemisia capillaris. This molecule belongs to the flavone class of compounds, which are characterized by a flavone backbone consisting of two benzene rings connected by a heterocyclic pyrone ring. The presence of three hydroxyl groups (OH) at positions 3, 3', and 5, along with a methoxy group (OCH3) at position 4', gives this molecule its specific name. The hydroxyl groups in 3,3',5-trihydroxy-4'-methoxyflavone contribute to its biological properties. Hydroxyl groups are polar and can participate in hydrogen bonding, which can influence the molecule's solubility and interactions with other molecules. Additionally, the hydroxyl groups can act as antioxidants, as they can donate hydrogen atoms to reactive oxygen species, neutralizing their harmful effects. The presence of the methoxy group at position 4' adds further complexity to the molecule's properties. Methoxy groups are electron-donating substituents, which can affect the molecule's reactivity and interactions with other molecules. Overall, 3,3',5-trihydroxy-4'-methoxyflavone is a biologically active compound with potential antioxidant properties. Its presence in various organisms suggests a potential role in their physiological processes. Further research is needed to fully understand its specific biological functions and potential applications in medicine or other fields.
The molecule's structure can be visualized as a flavone backbone with three hydroxyl groups and a methoxy group attached to it. The hydroxyl groups are located at positions 3, 3', and 5, while the methoxy group is attached to position 4'. This arrangement of functional groups contributes to the molecule's biological properties. The presence of hydroxyl groups makes the molecule polar and capable of hydrogen bonding. This can influence its solubility and interactions with other molecules. Additionally, the hydroxyl groups can act as antioxidants, neutralizing reactive oxygen species. The methoxy group is an electron-donating substituent, which can affect the molecule's reactivity and interactions with other molecules. Overall, 3,3',5-trihydroxy-4'-methoxyflavone is a biologically active compound with potential antioxidant properties. Its presence in various organisms suggests a potential role in their physiological processes. Further research is needed to fully understand its specific biological functions and potential applications in medicine or other fields.
The molecule's structure can be visualized as a flavone backbone with three hydroxyl groups and a methoxy group attached to it. The hydroxyl groups are located at positions 3, 3', and 5, while the methoxy group is attached to position 4'. This arrangement of functional groups contributes to the molecule's biological properties. The presence of hydroxyl groups makes the molecule polar and capable of hydrogen bonding. This can influence its solubility and interactions with other molecules. Additionally, the hydroxyl groups can act as antioxidants, neutralizing reactive oxygen species. The methoxy group is an electron-donating substituent, which can affect the molecule's reactivity and interactions with other molecules. Overall, 3,3',5-trihydroxy-4'-methoxyflavone is a biologically active compound with potential antioxidant properties. Its presence in various organisms suggests a potential role in their physiological processes. Further research is needed to fully understand its specific biological functions and potential applications in medicine or other fields. The molecule's structure can be visualized as a flavone backbone with three hydroxyl groups and a methoxy group attached to it. The hydroxyl groups are located at positions 3, 3', and 5, while the methoxy group is attached to position 4'. This arrangement of functional groups contributes to the molecule's biological properties. The presence of hydroxyl groups makes the molecule polar and capable of hydrogen bonding. This can influence its solubility and interactions with other molecules. Additionally, the hydroxyl groups can act as antioxidants, neutralizing reactive oxygen species. The methoxy group is an electron-donating substituent, which can affect the molecule's reactivity and interactions with other molecules. Overall, 3,3',5-trihydroxy-4'-methoxyflavone is a biologically active compound with potential antioxidant properties. Its presence in various organisms suggests a potential role in their physiological processes. Further research is needed to fully understand its specific biological functions and potential applications in medicine or other fields. The molecule's structure can be visualized as a flavone backbone with three hydroxyl

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## Molecule 100

**SMILES:** C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl

**IUPAC Name:** 1,2-dichloro-4-(3,4-dichlorophenyl)benzene

**Description:** 3,3',4,4'-tetrachlorobiphenyl is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at position 3 and 4 on each phenyl group are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene. 3,3',4,4'-Tetrachlorobiphenyl is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)


**Response:** The molecule with the SMILES code C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl is known as 3,3',4,4'-tetrachlorobiphenyl. It belongs to a class of compounds called polychlorinated biphenyls (PCBs), which are synthetic organic compounds consisting of biphenyl molecules with 1-10 chlorine atoms attached. PCBs were widely used in various industrial applications until the 1970s when they were banned due to their bioaccumulation and harmful health effects. 3,3',4,4'-tetrachlorobiphenyl is a specific example of a PCB, characterized by the presence of four chlorine atoms attached to the biphenyl structure. The chlorine atoms are located at positions 1, 2, 3, and 4 of the benzene rings. This molecular arrangement gives the compound its distinct chemical and physical properties. Due to the presence of chlorine atoms, 3,3',4,4'-tetrachlorobiphenyl is highly hydrophobic and insoluble in water. It has a high boiling point and low vapor pressure, making it relatively stable under normal conditions. However, it can undergo various chemical reactions, such as hydrolysis and oxidation, under specific conditions. The compound's hydrophobic nature and stability contribute to its persistence in the environment. PCBs, including 3,3',4,4'-tetrachlorobiphenyl, have been found to bioaccumulate in organisms and can have detrimental effects on human health, including developmental and neurological disorders. Therefore, it is crucial to continue monitoring and studying the environmental fate and toxicity of these compounds to ensure a safer and healthier environment.
In summary, 3,3',4,4'-tetrachlorobiphenyl is a specific PCB compound with four chlorine atoms attached to the biphenyl structure. It exhibits hydrophobic properties, high stability, and persistence in the environment. Understanding its chemical and physical properties is essential for assessing its environmental impact and potential health risks.
If you have any further questions or would like to explore other related topics, please feel free to ask.

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