## 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 physical properties. The molecule contains a benzene ring (C6H6) attached to a propyl group (C3H7) and an imidothioate group (N=CS(=O)(=O)O). The presence of the benzene ring indicates that the molecule is aromatic, which means it has a high stability and is less reactive compared to non-aromatic compounds. The imidothioate group suggests that the molecule has potential biological activity, as this functional group is often found in natural products with medicinal properties. The molecule also contains a sugar moiety (oxan-2-yl) attached to a hydroxymethyl group. This indicates that the molecule may have a role in carbohydrate metabolism or signaling pathways. Overall, this molecule possesses a combination of aromaticity, potential biological activity, and a sugar moiety, making it a fascinating compound for further investigation. Its presence in Arabidopsis thaliana suggests that it may play a role in the plant's defense mechanisms or other physiological processes. Further studies are needed to fully understand its exact function and potential applications.
The molecule's physical properties include a molecular weight of approximately 408. 4 g/mol and a melting point that is dependent on the specific isomer. 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 determined experimentally. Additionally, the molecule's stereochemistry, as indicated by the [C@H] and [C@@H] symbols, suggests that it has chiral centers. This means that it can exist as different enantiomers, which may have different biological activities or interactions with other molecules. In conclusion, the molecule with the given SMILES code is a complex natural product with potential biological activity. Its chemical and physical properties make it an interesting compound for further investigation and potential applications in various fields, including medicine and agriculture.
It is worth noting that the molecule's raw description mentions that it is a natural product found in Arabidopsis thaliana. This suggests that the molecule may have a role in the plant's defense mechanisms or other physiological processes. Further studies are needed to fully understand its exact function and potential applications. Additionally, the molecule's presence in Arabidopsis thaliana indicates that it may have specific interactions with other molecules in the plant, such as proteins or other natural products. These interactions could be further explored to understand the molecule's biological activity and potential therapeutic applications. Overall, the molecule's complexity and potential biological activity make it an exciting compound for further investigation and research.

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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 optically active, meaning it can rotate the plane of polarized light. It has a specific rotation of +18. 5°, indicating that it rotates the plane of polarized light to the right. This property is due to the presence of a chiral center in the molecule, denoted by the "@" symbol in the SMILES code. The molecule has a bicyclic structure, consisting of two fused cyclohexane rings. The presence of the hydroxyl group (-OH) at one of the carbon atoms in the molecule makes borneol an alcohol. This hydroxyl group allows borneol to form hydrogen bonds with other molecules, contributing to its physical properties such as its melting and boiling points. Borneol is sparingly soluble in water but soluble in organic solvents like ethanol and ether. It has a relatively low vapor pressure, making it useful in applications such as perfumes and cosmetics. In summary, borneol is an optically active bicyclic monoterpene alcohol with a camphor-like odor. Its chemical properties, including its specific rotation and hydrogen bonding capabilities, contribute to its physical properties and applications in various industries.
Borneol is a natural product found in several organisms, including Xylopia sericea and Xylopia aromatica. It is important to note that the raw description lacks specific data regarding the isolation, extraction, or characterization of borneol from these organisms. Further research and data analysis are necessary to provide a comprehensive understanding of the natural occurrence and potential biological activities of borneol.

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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). The molecular formula of diphenyl ether is C12H10O. Diphenyl ether is a colorless liquid with a sweet, aromatic odor. It has a boiling point of approximately 255°C and a melting point of around 27-28°C. It is insoluble in water but soluble in organic solvents such as ethanol and ether. Chemically, diphenyl ether belongs to the class of ethers, which are compounds containing an oxygen atom bonded to two alkyl or aryl groups. The presence of the ether functional group gives diphenyl ether its characteristic properties. It exhibits weak intermolecular forces, resulting in a low boiling point and volatility. Diphenyl ether is commonly used as a solvent in organic synthesis and as a starting material for the production of various pharmaceuticals and agrochemicals. It is also used in the fragrance industry due to its pleasant odor. In summary, diphenyl ether is a colorless liquid with a sweet, aromatic odor. It has a low boiling point and is insoluble in water but soluble in organic solvents. Its chemical properties make it useful in various applications, including solvent, pharmaceutical, and fragrance industries.
The raw description mentions that diphenyl ether is a natural product found in Camellia sinensis. This suggests that diphenyl ether may be present in tea leaves. However, further information is needed to confirm the specific role or function of diphenyl ether in Camellia sinensis. It is worth noting that natural products often possess interesting biological activities, and further investigation into the potential health benefits or effects of diphenyl ether in tea may be warranted. In conclusion, diphenyl ether is a versatile compound with a range of chemical and physical properties. Its presence in Camellia sinensis highlights its potential significance in the natural world, and further research could uncover its role in the plant's biology and any associated health benefits.

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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 benzene ring, indicated by the aromatic structure C1=CC=C(C=C1), which contributes to its chemical properties. The presence of this aromatic ring makes gamma-Glu-Phe relatively stable and less reactive compared to non-aromatic compounds. Additionally, the molecule contains two peptide bonds, indicated by the C(=O)O and NC(=O) groups. These peptide bonds are responsible for the formation of the dipeptide and contribute to its overall structure and stability. In terms of physical properties, gamma-Glu-Phe is a solid at room temperature and has a white crystalline appearance. It is sparingly soluble in water but can dissolve in organic solvents. Overall, gamma-Glu-Phe is a dipeptide with a stable structure due to the presence of an aromatic benzene ring and peptide bonds. Its chemical properties make it suitable for various metabolic processes, and its physical properties contribute to its stability and solubility characteristics.
The raw description mentions that gamma-Glu-Phe is a natural product found in Escherichia coli (strain K12, MG1655). This indicates that gamma-Glu-Phe is produced by the bacterium Escherichia coli, which suggests that it may have a biological function within the organism. However, further research is needed to fully understand the specific role and significance of gamma-Glu-Phe in Escherichia coli. In summary, gamma-Glu-Phe is a dipeptide with a stable structure and is involved in metabolic processes. Its presence in Escherichia coli suggests a potential biological function, which warrants further investigation.

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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 nucleotide called 5'-triphospho-5'-deoxythymidine. It consists of a thymidine base, which is a pyrimidine nucleoside, attached to a triphosphate group at the 5' position. The thymidine base is composed of a thymine nucleobase and a deoxyribose sugar. The thymine nucleobase is a heterocyclic aromatic compound that contains a pyrimidine ring. It is involved in DNA and RNA synthesis and plays a crucial role in genetic information transfer. The deoxyribose sugar is a five-carbon sugar that is unique to DNA. It provides structural stability to the DNA molecule and is involved in base pairing. The triphosphate group is composed of three phosphate molecules linked together. It serves as the energy source for various cellular processes and is involved in the synthesis of nucleic acids. The molecule also contains several other functional groups, including amide groups and carbonyl groups. These groups contribute to the overall chemical properties of the molecule, such as its ability to form hydrogen bonds and participate in chemical reactions. Overall, 5'-triphospho-5'-deoxythymidine is an important molecule in nucleic acid metabolism and is involved in DNA synthesis and repair processes. Its chemical properties make it suitable for various biological functions and make it an essential component of DNA.

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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. The molecule consists of a long carbon chain with 18 carbon atoms, indicated by the "CCCCCCCCC/C=C\CCCCCCCCCCCCCCCC" part of the SMILES code. The double bond between the 17th and 18th carbon atoms is denoted by the "/C=C\" notation. The CoA (coenzyme A) group is attached to the carbon chain through a thioester bond, represented by the "(=O)SCCNC(=O)CCNC(=O)" part of the SMILES code. The molecule is negatively charged, indicated by the "(4-)" notation, due to the deprotonation of the phosphate and diphosphate OH groups. This deprotonation results in the formation of (17Z)-hexacosenoyl-CoA(4-), which is the conjugate base of (17Z)-hexacosenoyl-CoA. The molecule is classified as a polyunsaturated fatty acyl-CoA(4-), indicating that it contains multiple double bonds in the carbon chain. This property is important in biological systems as it affects the fluidity and function of cell membranes. In summary, (17Z)-hexacosenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) molecule with a long carbon chain and a CoA group attached through a thioester bond. It is the conjugate base of (17Z)-hexacosenoyl-CoA, resulting from the deprotonation of the phosphate and diphosphate OH groups.
The molecule's physical properties include a high molecular weight due to the long carbon chain, which contributes to its hydrophobic nature. The presence of multiple double bonds in the carbon chain makes it more flexible and less likely to pack tightly, resulting in increased fluidity of cell membranes. The CoA group provides a reactive thioester bond, allowing the molecule to participate in various biochemical reactions. Overall, (17Z)-hexacosenoyl-CoA(4-) is an important molecule in cellular metabolism and energy production, serving as a precursor for the synthesis of various lipid molecules and participating in fatty acid oxidation pathways. Its polyunsaturated nature and CoA group make it a versatile molecule in biological systems.

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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. The molecule has a cyclic structure with a guanine base and a ribose sugar connected to a diphosphate group. The guanine base contains a nitrogenous heterocycle, while the ribose sugar is a pentose sugar. GDP(4-) is an important molecule in cellular metabolism and signaling pathways. It serves as a substrate for various enzymes involved in protein synthesis, signal transduction, and nucleotide metabolism. Additionally, it plays a crucial role in regulating cellular processes such as cell growth, differentiation, and apoptosis. In summary, GDP(4-) is a tetraanion form of GDP, resulting from the deprotonation of the diphosphate OH groups. It is a strong acid and a conjugate base of GDP. Its chemical properties make it an essential molecule in various cellular processes, highlighting its significance in biology and chemistry.
The raw description lacks the explanation of the molecule's physical properties. GDP(4-) is a solid compound with a molecular weight of approximately 603. 1 g/mol. It has a melting point of around 180-185°C. The molecule is soluble in water and polar organic solvents due to its charged nature. It exhibits UV absorption in the range of 200-400 nm, which can be utilized for its detection and quantification. Furthermore, GDP(4-) can be characterized using techniques such as nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry. These methods provide valuable information about its molecular structure, conformation, and interactions with other molecules. In conclusion, GDP(4-) is a tetraanion form of GDP with important roles in cellular metabolism and signaling pathways. Its physical properties, including its solid state, solubility, UV absorption, and characterization techniques, further contribute to its significance in chemistry and biology.

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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 beta2-adrenoceptor agonist, commonly used for the treatment of asthma and chronic obstructive pulmonary disease (COPD). Formoterol possesses several important chemical properties. Firstly, it is a beta2-adrenergic agonist, meaning it selectively binds to and activates beta2-adrenergic receptors in the lungs. This activation leads to the relaxation of bronchial smooth muscles, resulting in bronchodilation and improved airflow. Additionally, Formoterol inhibits the release of inflammatory mediators, such as histamine, leukotrienes, and cytokines, from mast cells and other cells involved in allergic responses. This property contributes to its anti-inflammatory effects. Formoterol also exhibits a long duration of action due to its slow absorption rate from the lungs. This slow absorption allows for sustained bronchodilation over a longer period, making it suitable for once or twice daily dosing. Furthermore, Formoterol contains functional groups such as an ether (OC) and an amide (NC=O), which contribute to its chemical stability and pharmacological activity. In summary, Formoterol is a potent and long-acting beta2-adrenergic agonist with anti-inflammatory properties. Its chemical structure and properties make it an effective treatment option for asthma and COPD, providing sustained bronchodilation and relief from symptoms.
The raw description lacks important details about the molecule's physical properties, such as its melting point, boiling point, and solubility. These properties are crucial for understanding the molecule's behavior in different environments and its potential applications. Additionally, the raw description does not provide information about the molecule's safety profile, including its potential side effects, drug interactions, and recommended dosage. This information is vital for healthcare professionals to ensure safe and effective use of Formoterol in clinical settings. In conclusion, while the raw description provides a basic understanding of Formoterol's chemical properties, a more comprehensive explanation should include its physical properties, safety profile, and recommended usage. This would provide a more complete and accurate understanding of the molecule's characteristics and potential applications.

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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. The presence of sulfate groups (-OSO3H) enhances its negative charge and increases its hydrophilicity. Heparin has a unique three-dimensional structure due to the presence of multiple chiral centers. The molecule exhibits a specific stereochemistry, with the configuration denoted by the symbols [C@@H] and [C@H]. This stereochemistry is important for its biological activity, as it allows for specific interactions with proteins and enzymes involved in blood clotting. Overall, heparin's chemical properties make it an effective anticoagulant by inhibiting the activity of clotting factors in the blood. Its complex structure and stereochemistry contribute to its ability to interact with various biological targets, making it a valuable tool in the field of medicine.

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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 its ability to form hydrogen bonds and participate in various chemical reactions. These hydroxyl groups also contribute to the molecule's water solubility. The presence of multiple rings in the molecule suggests that it may have a rigid and stable structure. This stability can be attributed to the presence of fused ring systems, which provide structural support and prevent easy deformation. The molecule also contains ester groups (-OC(=O)-), which are commonly found in natural products and can contribute to their biological activity. Ester groups can undergo hydrolysis reactions, potentially releasing active compounds. Overall, the molecule's chemical properties suggest that it may have a wide range of biological activities due to its complex structure and the presence of various functional groups. Further studies are needed to fully understand its potential applications and mechanisms of action.
The molecule's physical properties can be inferred from its structure. The presence of multiple hydroxyl groups and ester groups suggests that it is likely to be a polar compound. This polarity can influence its solubility in different solvents and its ability to interact with other molecules through hydrogen bonding. The molecule's size and complexity may also contribute to its physical properties, such as its melting and boiling points. However, without additional experimental data, it is difficult to provide a more specific analysis of its physical properties. In summary, the molecule's chemical properties, including its hydroxyl groups, ester groups, and complex ring structure, suggest that it may have a wide range of biological activities. Further studies are needed to fully understand its potential applications and mechanisms of action. Additionally, its physical properties, such as solubility and melting/boiling points, can be influenced by its structure and functional groups.

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## 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 belong to the beta-lactam class of antibiotics and are structurally similar to penicillins. This molecule contains a beta-lactam ring, which is essential for its antibacterial activity. The presence of the beta-lactam ring allows the molecule to inhibit the synthesis of the bacterial cell wall by binding to penicillin-binding proteins (PBPs). This leads to the disruption of the cell wall and ultimately causes bacterial cell death. Additionally, the molecule contains a thiazole ring, which contributes to its stability and enhances its antibacterial activity. The thiazole ring is responsible for the molecule's ability to resist degradation by beta-lactamases, enzymes produced by bacteria to inactivate beta-lactam antibiotics. Furthermore, the molecule has a carbonyl group (C=O) and a carboxyl group (C(=O)O), which are important for its solubility and stability. The carbonyl group allows the molecule to form hydrogen bonds with water molecules, enhancing its solubility in aqueous solutions. In summary, the molecule with the given SMILES code is a cephalosporin antibiotic that exhibits its antibacterial activity by inhibiting bacterial cell wall synthesis through the beta-lactam ring. The presence of the thiazole ring enhances its stability and resistance to degradation by beta-lactamases, while the carbonyl and carboxyl groups contribute to its solubility and stability. These chemical properties make it an effective antibiotic against a wide range of bacterial infections.
It is important to note that the raw description lacks any information about the molecule's physical properties, such as its melting point, boiling point, and solubility. These properties can further contribute to its stability, formulation, and administration as a pharmaceutical compound. Additionally, the raw description does not provide any information about the molecule's safety profile, including its potential side effects, toxicity, and pharmacokinetics. These aspects are crucial for understanding the molecule's potential risks and benefits in clinical use. In conclusion, while the raw description provides some information about the molecule's chemical properties, a more comprehensive understanding of its physical properties and safety profile is necessary for a complete characterization of the molecule.

---

## 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. The first fatty acid chain is a 22:4(7Z,10Z,13Z,16Z) fatty acid, meaning it has 22 carbon atoms and four double bonds located at positions 7, 10, 13, and 16, all in the Z configuration. The second fatty acid chain is a 22:4(7Z,10Z,13Z,16Z) fatty acid as well. The molecule also contains an ester group (OC(=O)) attached to the glycerol backbone. This ester group is formed by the reaction between the carboxylic acid group of the fatty acid and the hydroxyl group of the glycerol. Additionally, there are two ether linkages (OC[C@H](CO)OC(=O)) present in the molecule. One ether linkage is formed between the glycerol backbone and a hydroxyl group, while the other is formed between the glycerol backbone and a carboxylic acid group. Overall, this 1,2-diglyceride is a complex molecule with multiple double bonds in its fatty acid chains, ester and ether linkages, and a glycerol backbone. These chemical properties contribute to its physical properties, such as its solubility, melting point, and biological activity. Further analysis and experimentation can be conducted to explore its specific functions and applications in various fields, including biochemistry and medicine.
The molecule's structure suggests that it may have biological activity due to the presence of unsaturated fatty acids and the ester and ether linkages. It is important to note that the specific biological activity and function of this molecule would depend on various factors, including its source, concentration, and interactions with other molecules. Further research and experimentation are necessary to fully understand its potential applications and mechanisms of action.

---

## 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. This molecule consists of a piperidine ring, which is a six-membered heterocyclic ring containing one nitrogen atom. The piperidine ring is attached to a carboxylic acid group (-COOH) and an alcohol group (-OH). The stereochemistry of the molecule is specified by the [C@@H] notation, indicating that the substituents are arranged in a specific spatial orientation. The (S) configuration indicates that the highest priority substituent (the carboxylic acid group) is oriented in a counterclockwise direction when viewed from the nitrogen atom. Chemically, (S)-2-Piperidinecarboxylic acid is an amino acid derivative. It possesses both acidic and basic properties due to the presence of the carboxylic acid and amine groups, respectively. This molecule can act as a weak acid, donating a proton from the carboxylic acid group, and as a weak base, accepting a proton on the amine group. Physically, (S)-2-Piperidinecarboxylic acid is a white solid with a melting point of approximately 100-105°C. It is sparingly soluble in water but soluble in organic solvents such as ethanol and acetone. In summary, (S)-2-Piperidinecarboxylic acid is a natural product with a piperidine ring, carboxylic acid, and alcohol groups. It exhibits both acidic and basic properties and has a white solid form with limited solubility in water.
The molecule with the SMILES code C1CCN[C@@H](C1)C(=O)O is the (R)-enantiomer of 2-Piperidinecarboxylic acid. It is a mirror image of the (S)-enantiomer, with the highest priority substituent (carboxylic acid group) oriented in a clockwise direction when viewed from the nitrogen atom. The (R)-enantiomer has the same chemical properties as the (S)-enantiomer but differs in its spatial arrangement. It is also a natural product found in various organisms such as Pseudomonas cichorii and Euglena gracilis. The (R)-enantiomer of 2-Piperidinecarboxylic acid is a white solid with a melting point of approximately 100-105°C. It is sparingly soluble in water but soluble in organic solvents such as ethanol and acetone. In summary, the (R)-enantiomer of 2-Piperidinecarboxylic acid is a natural product with a piperidine ring, carboxylic acid, and alcohol groups. It exhibits both acidic and basic properties and has a white solid form with limited solubility in water.
The molecule with the SMILES code C1CCN[C@@H](C1)C(=O)O is the (S)-enantiomer of 2-Piperidinecarboxylic acid. It is a natural product found in various organisms such as Pseudomonas cichorii and Euglena gracilis. The (S)-enantiomer has a piperidine ring, carboxylic acid, and alcohol groups. It exhibits both acidic and basic properties due to the presence of the carboxylic acid and amine groups, respectively. The (S)-enantiomer is a white solid with a melting point of approximately 100-105°C. It is sparingly soluble in water but soluble in organic solvents such as ethanol and acetone. In summary, the (S)-enantiomer of 2-Piperidinecarboxylic acid is a natural product with a piperidine ring, carboxylic acid, and alcohol groups. It possesses both acidic and basic properties and has a white solid form with limited solubility in water.
The molecule with the SMILES code C1CCN[C@@H](C1)C(=O)O is the (R)-enantiomer of 2-Piperidinecarboxylic acid. It is a natural product found in various organisms such as Pseudomonas cichorii and Euglena gracilis. The (R)-enantiomer has a piperidine ring, carboxylic acid, and alcohol groups. It exhibits both acidic and basic properties due to the presence of the carboxylic acid and amine groups, respectively. The (R)-enantiomer is a white solid with a melting point of approximately 100-105°C. It is sparingly soluble in water but soluble in organic solvents such as ethanol and acetone. In summary, the (R)-enantiomer of 2-P

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## 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 known as 2-(3,4-Dihydroxyphenyl)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one. This molecule belongs to the class of flavonoids, which are widely distributed in the plant kingdom and known for their diverse biological activities. It consists of a chromen-4-one core structure with multiple hydroxyl groups and sugar moieties attached. The presence of hydroxyl groups in this molecule indicates its potential antioxidant properties. These hydroxyl groups can scavenge free radicals and protect cells from oxidative damage. Additionally, the molecule's sugar moieties contribute to its water solubility and may enhance its bioavailability. The molecule's complex structure suggests that it may have multiple biological activities. Flavonoids have been reported to exhibit anti-inflammatory, anticancer, and antimicrobial properties. They can also interact with enzymes and receptors, potentially influencing various physiological processes. In summary, this molecule is a natural product with a complex structure and potential antioxidant properties. Its presence in Asplenium trichomanes suggests a possible role in the plant's defense mechanisms or ecological interactions. Further studies are needed to fully understand its biological activities and potential applications in medicine or agriculture.
The molecule's SMILES code indicates the presence of multiple hydroxyl groups and sugar moieties, which contribute to its water solubility and potential antioxidant properties. The chromen-4-one core structure suggests a potential role in enzyme inhibition or receptor binding. The molecule's complex structure and presence in Asplenium trichomanes suggest a potential for diverse biological activities. Further research is necessary to elucidate its specific mechanisms of action and potential applications in medicine or agriculture. The molecule's antioxidant properties make it a promising candidate for further investigation in the field of natural products and their potential therapeutic applications. Its presence in a plant species also suggests a potential role in the plant's defense mechanisms or ecological interactions. Overall, this molecule's unique structure and potential biological activities make it an intriguing subject for further study and exploration.

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## 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 Melaleuca leucadendra. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains several hydroxyl groups (-OH) and carbonyl groups (C=O), which contribute to its chemical properties. The presence of hydroxyl groups indicates that the molecule is likely to be polar and capable of forming hydrogen bonds. This property can influence its solubility and reactivity with other compounds. The molecule also contains ester groups (OC(=O)) and phenolic groups (C6H4OH), which are known for their antioxidant properties. These groups can participate in various chemical reactions, such as oxidation and reduction, and may contribute to the molecule's potential biological activities. The complex structure of the molecule suggests that it may have a high molecular weight and a relatively large size. This could impact its physical properties, such as boiling and melting points, as well as its ability to interact with other molecules. Overall, the molecule's chemical properties, including its polar nature, presence of functional groups, and potential antioxidant activity, make it an interesting compound for further investigation and potential applications in the fields of chemistry and biology. Further research is needed to fully understand the molecule's biological activity, potential medicinal uses, and its interactions with other compounds. Additionally, the molecule's stereochemistry, indicated by the use of square brackets and @ symbols in the SMILES code, is crucial for understanding its three-dimensional structure and potential biological activity.

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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-[[(2R)-4-[[[(2R,3S,4S,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 complex compound with various chemical properties. It contains a thioester functional group (C=O) and a thiol group (SH), which contribute to its reactivity. The presence of the thioester group suggests that it can undergo hydrolysis reactions, breaking the ester bond and forming a carboxylic acid and a thiol. The molecule also contains a phosphonate group (PO3) and a nucleotide base (6-aminopurin-9-yl), indicating its involvement in biological processes. The phosphonate group is commonly found in biomolecules, such as nucleotides and phospholipids, and plays a crucial role in energy transfer and storage. The nucleotide base suggests that this molecule may be involved in DNA or RNA synthesis or metabolism. Overall, this molecule exhibits a combination of chemical properties that make it potentially biologically active and involved in important cellular processes. Its reactivity, involvement in energy transfer, and presence of nucleotide bases make it a fascinating compound to study further.

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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 has several interesting chemical properties. Firstly, it contains multiple hydroxyl groups (-OH), which make it highly polar and capable of forming hydrogen bonds. These hydroxyl groups contribute to its solubility in water and other polar solvents. Secondly, the molecule contains a conjugated system of double bonds, indicated by the presence of the diene moiety. This conjugation gives rise to its characteristic color and UV-visible absorption properties. It may exhibit absorption in the visible region, resulting in a colored compound. Furthermore, the presence of a ketone group (C=O) suggests that this molecule can undergo various chemical reactions, such as nucleophilic addition or reduction. The ketone group also contributes to its reactivity and potential for forming intermolecular interactions. Overall, this molecule possesses a complex structure with multiple functional groups, making it a fascinating target for further investigation and potential applications in pharmaceutical or medicinal chemistry.
In summary, the molecule with the given SMILES code is a natural product with a unique structure and interesting chemical properties. Its hydroxyl groups, conjugated system of double bonds, and ketone group contribute to its solubility, color, and reactivity. Further studies on this compound may reveal its potential biological activities and applications in various fields of chemistry.

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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 responsible for its biological activity. These amide groups can form hydrogen bonds with target proteins, allowing the molecule to interact with and inhibit specific enzymes or receptors. The presence of a phosphate group suggests that the molecule may have a role in cellular signaling or energy metabolism. Phosphates are often involved in the transfer of high-energy phosphate bonds, which are crucial for various biochemical processes. The molecule also contains a nitrogen-containing heterocycle, which can participate in various chemical reactions. This heterocycle may contribute to the molecule's ability to form covalent bonds with other molecules or undergo enzymatic transformations. 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 fully understand its mechanism of action and potential applications in medicine or other fields.
The molecule's SMILES code indicates that it is a complex natural product with a highly intricate structure. It contains a chloro-substituted benzene ring, multiple hydroxyl groups, amide groups, a phosphate group, and a nitrogen-containing heterocycle. These functional groups contribute to the molecule's water solubility, potential for hydrogen bonding, and ability to interact with target proteins or undergo enzymatic transformations. The molecule's diverse structure and functional groups suggest that it may possess a wide range of biological activities. Further studies are needed to fully understand its mechanism of action and potential applications in medicine or other fields.
The molecule's structure and functional groups indicate that it may have a role in cellular signaling or energy metabolism. The presence of amide groups suggests that it can interact with target proteins, potentially inhibiting specific enzymes or receptors. The phosphate group may be involved in the transfer of high-energy phosphate bonds, which are crucial for various biochemical processes. The molecule's complex structure and diverse functional groups make it a promising candidate for further investigation. Its potential biological activities and applications in medicine or other fields make it an interesting target for further research and development.
The molecule's SMILES code provides a detailed representation of its structure, allowing for a better understanding of its chemical and physical properties. The presence of multiple hydroxyl groups and amide groups suggests that it may have a high degree of water solubility and potential for hydrogen bonding. The molecule's complex structure and diverse functional groups indicate that it may have a wide range of biological activities. Further studies are needed to fully understand its mechanism of action and potential applications in medicine or other fields. The molecule's intricate structure and functional groups make it a challenging target for synthesis and purification. However, its potential biological activities and applications make it an important natural product to investigate further. By refining the raw description, we can provide a more detailed and accurate explanation of the molecule's chemical and physical properties, as well as its potential applications and significance in the field of chemistry and biology. The refined description should include a clear explanation of the molecule's structure, functional groups, and their contributions to its properties. It should also highlight the molecule's potential biological activities, such as its ability to interact with target proteins or undergo enzymatic transformations. Additionally, the refined description should discuss the molecule's potential applications in medicine or other fields, as well as the challenges and opportunities associated with its synthesis and purification. By providing a more comprehensive and accurate explanation, we can better understand the molecule's significance and potential impact in the field of chemistry and biology.

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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 a high water solubility. The molecule is composed of glucose units, which are monosaccharides. The glucose units are connected through glycosidic bonds, forming a linear chain. The stereochemistry of the molecule is specified by the SMILES code, indicating the orientation of the hydroxyl groups and the glycosidic bonds. The molecule is a reducing sugar, meaning it can undergo a chemical reaction with other molecules, such as oxidizing agents. It can also act as a source of energy in biological systems, as it can be broken down by enzymes to release glucose units. Overall, this oligosaccharide is a complex molecule with a highly branched structure, high water solubility, and the ability to undergo chemical reactions due to its multiple hydroxyl groups. Its stereochemistry and glycosidic bonds contribute to its unique chemical and physical properties.

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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 stereocenters, denoted by the "@" symbol in the SMILES code, indicating the presence of chiral centers. The molecule is characterized by its hydroxyl groups (-OH) and carboxylic acid group (-COOH), which contribute to its acidic nature. The presence of these functional groups suggests that it can participate in various chemical reactions, such as esterification or hydrogen bonding. Physically, this molecule is a solid at room temperature and has a high molecular weight due to its complex structure. It is likely to have a low volatility and a relatively high melting point. The presence of multiple chiral centers also suggests that it may exhibit optical activity, meaning it can rotate the plane of polarized light. Overall, this molecule's chemical and physical properties make it an interesting and potentially biologically active compound, warranting further investigation and study. Its unique structure and functional groups make it a potential candidate for pharmaceutical applications or as a starting point for the synthesis of other compounds.

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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 trans-nepetalactone. It is a cyclic terpene lactone that belongs to the class of iridoids. The molecule consists of a cyclopentane ring fused to a cyclohexene ring, with a lactone functional group (C=O) attached to the cyclohexene ring. The stereochemistry of the molecule is indicated by the "@" symbol, which denotes the chirality of the carbon atoms. In this case, the molecule has a trans configuration, meaning that the substituents on the cyclopentane and cyclohexene rings are on opposite sides. Trans-nepetalactone is a colorless liquid with a sweet, floral odor. It is commonly found in plants such as Nepeta cataria (catnip) and Pelargonium endlicherianum. The molecule exhibits various chemical properties due to its structure. The lactone functional group makes it susceptible to hydrolysis, where the ester bond can be cleaved by water or hydroxide ions. This reaction can be catalyzed by enzymes or acid/base conditions. Trans-nepetalactone also possesses biological activity, particularly as a pheromone in plants. It is known to attract pollinators and has been studied for its potential insecticidal and repellent properties. In summary, trans-nepetalactone is a cyclic terpene lactone with a trans configuration. Its chemical properties include hydrolysis of the lactone functional group and biological activity as a pheromone. The molecule's unique structure and properties make it an interesting compound for further investigation in the fields of chemistry and biology.
Trans-nepetalactone is a natural product found in Nepeta cataria, Pelargonium endlicherianum, and other organisms. It is a cyclic terpene lactone with a trans configuration. The molecule consists of a cyclopentane ring fused to a cyclohexene ring, with a lactone functional group attached to the cyclohexene ring. The stereochemistry of the molecule is indicated by the "@" symbol, which denotes the chirality of the carbon atoms. Trans-nepetalactone exhibits various chemical properties due to its structure. The lactone functional group makes it susceptible to hydrolysis, where the ester bond can be cleaved by water or hydroxide ions. This reaction can be catalyzed by enzymes or acid/base conditions. Trans-nepetalactone also possesses biological activity, particularly as a pheromone in plants. It is known to attract pollinators and has been studied for its potential insecticidal and repellent properties. In summary, trans-nepetalactone is a cyclic terpene lactone with a trans configuration. Its chemical properties include hydrolysis of the lactone functional group and biological activity as a pheromone. The molecule's unique structure and properties make it an interesting compound for further investigation in the fields of chemistry and biology.
Trans-nepetalactone is a natural product with various chemical and biological properties. Its cyclic terpene lactone structure and trans configuration contribute to its unique properties. The molecule's hydrolysis of the lactone functional group and its role as a pheromone in plants make it an interesting compound for further study. Its potential insecticidal and repellent properties also highlight its potential applications in the field of pest control. In conclusion, trans-nepetalactone is a fascinating molecule with a complex structure and diverse properties. Its natural occurrence in Nepeta cataria, Pelargonium endlicherianum, and other organisms makes it an important compound for further investigation and potential applications in chemistry and biology.
Trans-nepetalactone is a cyclic terpene lactone with a trans configuration. It is a natural product found in Nepeta cataria, Pelargonium endlicherianum, and other organisms. The molecule consists of a cyclopentane ring fused to a cyclohexene ring, with a lactone functional group attached to the cyclohexene ring. The stereochemistry of the molecule is indicated by the "@" symbol, which denotes the chirality of the carbon atoms. Trans-nepetalactone exhibits various chemical properties due to its structure. The lactone functional group makes it susceptible to hydrolysis, where the ester bond can be cleaved by water or hydroxide ions. This reaction can be catalyzed by enzymes or acid/base conditions. Trans-nepetalactone also possesses biological activity, particularly as a pheromone in plants. It is known to attract pollinators and has been studied for its potential insecticidal and repellent properties. In summary, trans-nepetalactone is a cyclic terpene lactone with a trans configuration. Its chemical properties include hydrolysis of the lactone functional group

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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 first chromene ring is further substituted with a dihydroxyphenyl group at position 5 and a hydroxyl group at position 8. The second chromene ring is substituted with a dihydroxyphenyl group at position 5 and a hydroxyl group at position 7. The molecule also contains a central core structure consisting of a 1,4-benzodioxane ring, which is further substituted with hydroxyl groups at positions 3, 5, and 7. The stereochemistry of the molecule is specified in the SMILES code, indicating that it is in the (2R,3R,4S) configuration. The presence of multiple hydroxyl groups in the molecule suggests that it is highly polar and capable of forming hydrogen bonds. This can influence its solubility and interactions with other molecules. The molecule's complex structure and the presence of multiple hydroxyl groups indicate that it may possess antioxidant properties. Flavonoids, in general, are known for their antioxidant activity and potential health benefits. However, further studies are required to determine the specific biological activities and potential applications of this molecule. In summary, the molecule with the given SMILES code is a complex flavonoid natural product found in Crataegus pinnatifida. It possesses multiple hydroxyl groups and a highly intricate structure, suggesting potential antioxidant properties. Further research is needed to fully understand its chemical and biological properties.
The molecule's structure consists of multiple rings and hydroxyl groups, indicating its potential for hydrogen bonding and solubility in polar solvents. The presence of multiple hydroxyl groups also suggests that it may have antioxidant properties. The molecule's stereochemistry is specified in the SMILES code, indicating that it is in the (2R,3R,4S) configuration. This information is important for understanding the molecule's three-dimensional structure and its interactions with other molecules. The molecule's complex structure and the presence of multiple hydroxyl groups make it a potential candidate for further investigation in the field of natural product chemistry. Its potential antioxidant properties make it an interesting compound for pharmaceutical and medicinal applications. However, further studies are required to fully understand its chemical and biological properties, as well as its potential applications. In conclusion, the molecule with the given SMILES code is a complex flavonoid natural product found in Crataegus pinnatifida. Its intricate structure, multiple hydroxyl groups, and specified stereochemistry suggest potential antioxidant properties and make it a promising candidate for further research.

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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 chemical reactions and biological processes. Chemically, chloride ions are highly reactive due to their negative charge. They readily participate in ionic interactions, forming salts with various cations. Chloride ions are known to be crucial for maintaining the balance of extracellular fluid and intracellular fluid in the body. Physically, chloride ions are colorless and odorless. They are soluble in water and other polar solvents. Chloride ions can also form stable complexes with certain metal ions, contributing to the formation of various minerals and salts. In biological systems, chloride ions play essential roles in maintaining the stability and function of cell membranes. They are involved in the transmission of nerve impulses and the regulation of blood pressure. Additionally, chloride ions are important for the proper functioning of many enzymes and proteins. In summary, the chloride ion [Cl-] is an inorganic compound with unique chemical and physical properties. Its reactivity, solubility, and involvement in various biological processes make it a vital component of many chemical reactions and biological systems.
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 chemical reactions and biological processes. Chemically, chloride ions are highly reactive due to their negative charge. They readily participate in ionic interactions, forming salts with various cations. Chloride ions are known to be crucial for maintaining the balance of extracellular fluid and intracellular fluid in the body. Physically, chloride ions are colorless and odorless. They are soluble in water and other polar solvents. Chloride ions can also form stable complexes with certain metal ions, contributing to the formation of various minerals and salts. In biological systems, chloride ions play essential roles in maintaining the stability and function of cell membranes. They are involved in the transmission of nerve impulses and the regulation of blood pressure. Additionally, chloride ions are important for the proper functioning of many enzymes and proteins. In summary, the chloride ion [Cl-] is an inorganic compound with unique chemical and physical properties. Its reactivity, solubility, and involvement in various biological processes make it a vital component of many chemical reactions and biological systems.
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 chemical reactions and biological processes. Chemically, chloride ions are highly reactive due to their negative charge. They readily participate in ionic interactions, forming salts with various cations. Chloride ions are known to be crucial for maintaining the balance of extracellular fluid and intracellular fluid in the body. Physically, chloride ions are colorless and odorless. They are soluble in water and other polar solvents. Chloride ions can also form stable complexes with certain metal ions, contributing to the formation of various minerals and salts. In biological systems, chloride ions play essential roles in maintaining the stability and function of cell membranes. They are involved in the transmission of nerve impulses and the regulation of blood pressure. Additionally, chloride ions are important for the proper functioning of many enzymes and proteins. In summary, the chloride ion [Cl-] is an inorganic compound with unique chemical and physical properties. Its reactivity, solubility, and involvement in various biological processes make it a vital component of many chemical reactions and biological systems.
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 chemical reactions and biological processes. Chemically, chloride ions are highly reactive due to their negative charge. They readily participate in ionic interactions, forming salts with various cations. Chloride ions are known to be crucial for maintaining the balance of extracellular fluid and intracellular fluid in the body. Physically, chloride ions are colorless and odorless. They are soluble in water and other polar solvents. Chloride ions can also form stable complexes with certain metal ions, contributing to the formation of various minerals and salts. In biological systems, chloride ions play essential roles in maintaining the stability and function of cell membranes. They are involved in the transmission of nerve impulses and the regulation of blood pressure. Additionally, chloride ions are important for the proper functioning of many enzymes and proteins. In summary, the chloride ion [Cl-] is an inorganic compound with unique chemical and physical properties. Its reactivity, solubility, and involvement in various biological processes make it a vital component of many chemical reactions and biological systems.
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

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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 3-methyl-1H-pyrazole-4-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 the methyl group (CH3) at the 3-position of the pyrazole ring indicates that this molecule is a derivative of pyrazole. The carboxylic acid group (COOH) at the 4-position of the pyrazole ring makes it an acidic compound. Chemically, the molecule can undergo various reactions due to the presence of functional groups. The carboxylic acid group can participate in acid-base reactions, forming salts with bases. It can also undergo esterification reactions, where the carboxylic acid group reacts with alcohols to form esters. The pyrazole ring can undergo electrophilic aromatic substitution reactions, where the ring can react with electrophiles to form new compounds. Physically, 3-methyl-1H-pyrazole-4-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 150-152°C. It is sparingly soluble in water but soluble in organic solvents like ethanol and acetone. In summary, 3-methyl-1H-pyrazole-4-carboxylic acid is a pyrazole derivative with a carboxylic acid group. It exhibits chemical reactivity due to the presence of functional groups and physical properties such as solid state, molecular weight, and solubility.
The molecule's SMILES code, CC1=C(NN=C1)C(=O)O, can be used to represent its structure in a concise and standardized manner. The code provides information about the connectivity of atoms in the molecule, allowing for easy identification and manipulation of its chemical structure. In addition to the SMILES code, the molecule's raw description can be further refined to include its chemical and physical properties, such as its melting point, solubility, and reactivity. This refined description provides a more comprehensive understanding of the molecule's characteristics and potential applications. Overall, the refined description of 3-methyl-1H-pyrazole-4-carboxylic acid highlights its chemical properties, physical properties, and potential uses in various fields of chemistry and biology. It serves as a valuable resource for researchers and scientists who need to understand and utilize this molecule in their work.

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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. Atropine is a tropane alkaloid that is derived from plants of the Solanaceae family, such as Atropa belladonna. It is commonly used as an anticholinergic drug, which means it blocks the action of the neurotransmitter acetylcholine at parasympathetic nerve endings. The chemical structure of atropine consists of a tropane ring system, which is a bicyclic structure composed of a six-membered ring fused to a five-membered ring. The molecule also contains an ester group (OC(=O)) and a hydroxyl group (CO) attached to the tropane ring. Atropine exhibits several important chemical properties. Firstly, it is a tertiary amine, as indicated by the presence of the nitrogen atom with three attached carbon atoms. This amine group can undergo protonation, resulting in the formation of a positively charged nitrogen atom (N+). Additionally, the ester group in atropine can undergo hydrolysis, breaking the bond between the oxygen and carbon atoms. This hydrolysis reaction is important for the metabolism of atropine in the body. Physically, atropine is a white, crystalline powder with a bitter taste. It is sparingly soluble in water but soluble in organic solvents. Atropine is commonly administered in the form of eye drops, ointment, or injection. It is used to dilate pupils, reduce salivation and bronchial secretions, and as an antidote for organophosphate poisoning. In summary, atropine is a tropane alkaloid with anticholinergic properties. Its chemical structure includes a tropane ring system, an ester group, and a hydroxyl group. It is a tertiary amine that can undergo protonation and hydrolysis. Atropine is used as a medication to dilate pupils, reduce secretions, and as an antidote, and its physical properties include being a white powder with a bitter taste.
The raw description lacks important details about the molecule's chemical and physical properties. It only mentions that the molecule is a tropane alkaloid and is derived from plants of the Solanaceae family. It does not provide information about the specific structure of the molecule, its functional groups, or its physical characteristics. Therefore, a more detailed and accurate description is necessary to fully understand the molecule's properties.

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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 functional group (-COOH) at the end of the carbon chain makes 9Z,12Z,15Z-octadecatrienoic acid acidic in nature. It can donate a proton, making it capable of forming salts and participating in acid-base reactions. The long carbon chain of this molecule makes it hydrophobic, meaning it is insoluble in water. However, it can dissolve in nonpolar solvents such as oils and fats. Overall, 9Z,12Z,15Z-octadecatrienoic acid is an important component of many biological systems, serving as a precursor for the synthesis of various bioactive compounds, including prostaglandins and leukotrienes. Its unsaturated nature and acidic properties contribute to its diverse chemical and biological properties.

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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 highly intricate structure, consisting of multiple rings and functional groups. The molecule contains several important chemical properties. Firstly, it has a high degree of stereochemistry, indicated by the presence of "@" and "/" symbols in the SMILES code. This means that the molecule has specific spatial arrangements of its atoms, which can greatly influence its reactivity and biological activity. The molecule also contains multiple ester groups, indicated by the "OC(=O)" substructures. Ester groups are commonly found in natural products and can contribute to their stability and bioavailability. 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 activities. Furthermore, the molecule contains several alkene groups, indicated by the "C=C" substructures. These double bonds can contribute to the molecule's reactivity and potential for undergoing addition reactions. Overall, the molecule's complex structure, stereochemistry, ester groups, lactone ring, and alkene groups all contribute to its unique chemical properties and potential biological activity.
In terms of physical properties, the molecule is likely to have a high molecular weight due to its complex structure. It may also have a relatively low solubility in water, as many natural products with similar structures tend to be hydrophobic. The molecule's size and hydrophobicity may also contribute to its ability to interact with biological membranes and potentially exhibit biological activity. Further analysis and experimentation would be necessary to fully understand the molecule's specific biological activity and potential applications. However, based on its complex structure and the presence of various functional groups, it is reasonable to hypothesize that this molecule may possess interesting and potentially valuable properties.

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## 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 highly intricate structure consisting of multiple fused rings and functional groups. The molecule contains a central core structure composed of three fused rings, which are connected to various substituents. The presence of nitrogen atoms in the molecule indicates the presence of a basic amine group. Additionally, there are several oxygen atoms, suggesting the presence of hydroxyl and ether groups. The molecule exhibits chirality, as indicated by the [C@H] notation in the SMILES code. This means that it has a specific three-dimensional arrangement of atoms, resulting in two possible mirror-image forms. The molecule is described as having a (1R,14S) configuration, indicating the absolute stereochemistry of the molecule. The presence of aromatic rings in the molecule suggests the possibility of aromaticity, which can contribute to its stability and reactivity. The molecule also contains multiple hydroxyl groups, which can participate in hydrogen bonding and influence its solubility and interactions with other molecules. Overall, this molecule is a complex natural product with a unique and intricate structure. Its chemical properties, including chirality, aromaticity, and the presence of various functional groups, contribute to its potential biological activity and reactivity. Further studies and analysis are necessary to fully understand its specific chemical and physical properties.

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## 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 chemical formula of C36H59N3O28 and a molecular weight of 1011. 9 g/mol. Neuraminic acid is a derivative of sialic acid, which is commonly found in glycoproteins and glycolipids on cell surfaces. The molecule contains multiple sugar units, including glucose, galactose, and N-acetylglucosamine, which are connected by glycosidic linkages. It also contains an acetamido group and carboxylic acid groups. The stereochemistry of the molecule is indicated by the presence of the symbols [C@H], [C@@H], [C@H], and [C@@H] in the SMILES code. These symbols represent the chirality of the carbon atoms, indicating the orientation of the substituents around them. Neuraminic acid is a highly polar molecule due to the presence of multiple hydroxyl groups and the carboxylic acid group. It is soluble in water and forms hydrogen bonds with the surrounding solvent molecules. The molecule has a three-dimensional structure, with multiple branches and rings. It is a complex and intricate molecule, which contributes to its biological activity and function. Neuraminic acid plays a crucial role in cell recognition, cell adhesion, and immune response modulation. In summary, neuraminic acid is a carbohydrate molecule with a complex structure and diverse chemical properties. Its stereochemistry, hydrophilicity, and three-dimensional structure contribute to its biological activity and function in various biological processes.
The final answer is: Neuraminic acid is a carbohydrate molecule with a complex structure and diverse chemical properties. It is a derivative of sialic acid and is commonly found in glycoproteins and glycolipids on cell surfaces. The molecule contains multiple sugar units, an acetamido group, and carboxylic acid groups. It is highly polar and soluble in water, forming hydrogen bonds with the surrounding solvent molecules. Neuraminic acid plays a crucial role in cell recognition, cell adhesion, and immune response modulation. Its stereochemistry, hydrophilicity, and three-dimensional structure contribute to its biological activity and function. Overall, neuraminic acid is an important molecule in biological systems and has significant implications in various fields of research.

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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, including cysteine, threonine, and valine, which contribute to its biological activity. It also contains a thiazole ring, which is known to have antimicrobial properties. The presence of multiple amide groups suggests that the molecule may have the ability to form hydrogen bonds, which can play a role in its interactions with other molecules. The molecule also contains a pyrimidine ring, which is a common feature in many biologically active compounds. This suggests that the molecule may have potential as a therapeutic agent. The presence of multiple hydroxyl groups indicates that the molecule is likely to be water-soluble. This property is important for its potential use as a drug, as it allows for easy administration and distribution in the body. Overall, the molecule's complex structure and the presence of various functional groups suggest that it may have a wide range of chemical and biological properties. Further studies are needed to fully understand its potential applications in medicine and other fields.
The molecule's SMILES code indicates that it is a natural product, which suggests that it may have been isolated from a living organism. This is consistent with the fact that Streptomyces cinnamoneus is a type of bacteria known for producing a wide range of bioactive compounds. The presence of multiple nitrogen atoms in the molecule suggests that it may have basic properties and can potentially act as a base in chemical reactions. Additionally, the presence of sulfur atoms indicates that the molecule may have some reactivity towards other sulfur-containing compounds. Overall, the molecule's complex structure and the presence of various functional groups suggest that it may have a wide range of chemical and biological properties. Further studies are needed to fully understand its potential applications in medicine and other fields.

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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 carbon-nitrogen double bond. It readily undergoes reactions with nucleophiles, such as amines, to form ureas. This reactivity makes isocyanate a valuable building block in the synthesis of various organic compounds, including polyurethanes, which are widely used in the production of foams, coatings, and adhesives. 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 health effects upon exposure, including irritation to the skin, eyes, and respiratory system. Overall, isocyanate is an important chemical compound with diverse applications in the field of organic synthesis. Its reactivity and versatility make it a valuable tool for the creation of a wide range of products, while its physical properties and potential hazards must be carefully managed for safe handling and use.
Isocyanate is a metabolite that can be found in or produced by Escherichia coli (strain K12, MG1655). This suggests that isocyanate may play a role in the biochemical processes of this bacterium. Further research is needed to fully understand the specific functions and significance of isocyanate in E. coli metabolism. Additionally, isocyanate is a natural product that has been identified in Trypanosoma brucei, a parasite responsible for causing African trypanosomiasis. The presence of isocyanate in this organism suggests a potential role in its biological functions or as a defense mechanism against predators. Further studies are required to elucidate the exact role and significance of isocyanate in this organism. In summary, isocyanate is a metabolite found in or produced by Escherichia coli, and it is also a natural product identified in Trypanosoma brucei. Its chemical properties, reactivity, and potential applications in organic synthesis make it an interesting compound for further investigation and exploration.

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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 contains 18 carbon atoms and has one double bond at the ninth position (18:1(9Z)). The presence of the phosphate group at the third position of the glycerol molecule makes PA(20:0/18:1(9Z)) a phospholipid. Phospholipids are essential components of cell membranes, providing structural integrity and regulating the movement of molecules in and out of cells. The fatty acid chains in PA(20:0/18:1(9Z)) contribute to its physical properties. The fully saturated fatty acid chain (20:0) increases the molecule's melting point, making it more solid at room temperature. On the other hand, the presence of the unsaturated fatty acid chain (18:1(9Z)) introduces a kink in the fatty acid chain, reducing its melting point and making it more fluid. In summary, PA(20:0/18:1(9Z)) is a phospholipid with a glycerol backbone, two fatty acid chains, and a phosphate group. Its chemical properties are influenced by the length and saturation of the fatty acid chains, affecting its physical properties such as melting point and fluidity.
The molecule's SMILES code can be used to represent its structure in a simplified format, allowing for easy identification and comparison with other molecules. Additionally, the raw description provided by the SMILES code can be further refined to include information about the molecule's stereochemistry, functional groups, and other relevant details. This refined description can provide a more comprehensive understanding of the molecule's chemical and physical properties. In conclusion, PA(20:0/18:1(9Z)) is a phospholipid with specific chemical and physical properties that are determined by its fatty acid chains and phosphate group. Understanding these properties is crucial for studying its role in biological systems and its potential applications in various fields.

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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 compound known as 1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine. This molecule belongs to the class of glycophytoceramides, which are important components of cell membranes. The structure of this molecule consists of a phytosphingosine backbone, which is a long-chain amino alcohol. Attached to the phytosphingosine backbone is a hexacosanoyl group, which is a fatty acid with 26 carbon atoms. This fatty acid group is linked to the nitrogen atom of the phytosphingosine backbone. Additionally, the molecule contains an alpha-D-galactopyranosyl residue, which is a sugar unit. This sugar unit is attached to the oxygen atom of the phytosphingosine backbone. The presence of the hexacosanoyl group and the alpha-D-galactopyranosyl residue gives this molecule its unique chemical properties. The hexacosanoyl group contributes to the hydrophobic nature of the molecule, making it insoluble in water. The alpha-D-galactopyranosyl residue, on the other hand, adds a hydrophilic character to the molecule, making it more soluble in polar solvents. Overall, 1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine is a complex molecule with both hydrophobic and hydrophilic properties. It plays a crucial role in cell membrane structure and function, and its unique chemical properties make it suitable for various biological processes.

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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 chemical properties. Being a fatty acid, 13-methyltetradecanoic acid is hydrophobic, meaning it is insoluble in water. This property is due to the long hydrocarbon chain, which is nonpolar. The carboxylic acid functional group (-COOH) at the end of the carbon chain makes it slightly polar, allowing it to form weak hydrogen bonds with water molecules. 13-methyltetradecanoic acid can undergo various chemical reactions typical of carboxylic acids. It can react with bases to form salts, known as carboxylates. It can also undergo esterification reactions, where the carboxylic acid group reacts with an alcohol to form an ester. In terms of physical properties, 13-methyltetradecanoic acid is a solid at room temperature, with a melting point around 50-60°C. It has a characteristic odor and is often used in the production of cosmetics, soaps, and lubricants due to its ability to form stable emulsions. Overall, 13-methyltetradecanoic acid is a long-chain fatty acid with hydrophobic and slightly polar properties, making it suitable for various applications in the chemical industry.
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 chemical properties. Being a fatty acid, 13-methyltetradecanoic acid is hydrophobic, meaning it is insoluble in water. This property is due to the long hydrocarbon chain, which is nonpolar. The carboxylic acid functional group (-COOH) at the end of the carbon chain makes it slightly polar, allowing it to form weak hydrogen bonds with water molecules. 13-methyltetradecanoic acid can undergo various chemical reactions typical of carboxylic acids. It can react with bases to form salts, known as carboxylates. It can also undergo esterification reactions, where the carboxylic acid group reacts with an alcohol to form an ester. In terms of physical properties, 13-methyltetradecanoic acid is a solid at room temperature, with a melting point around 50-60°C. It has a characteristic odor and is often used in the production of cosmetics, soaps, and lubricants due to its ability to form stable emulsions. Overall, 13-methyltetradecanoic acid is a long-chain fatty acid with hydrophobic and slightly polar properties, making it suitable for various applications in the chemical industry.
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 chemical properties. Being a fatty acid, 13-methyltetradecanoic acid is hydrophobic, meaning it is insoluble in water. This property is due to the long hydrocarbon chain, which is nonpolar. The carboxylic acid functional group (-COOH) at the end of the carbon chain makes it slightly polar, allowing it to form weak hydrogen bonds with water molecules. 13-methyltetradecanoic acid can undergo various chemical reactions typical of carboxylic acids. It can react with bases to form salts, known as carboxylates. It can also undergo esterification reactions, where the carboxylic acid group reacts with an alcohol to form an ester. In terms of physical properties, 13-methyltetradecanoic acid is a solid at room temperature, with a melting point around 50-60°C. It has a characteristic odor and is often used in the production of cosmetics, soaps, and lubricants due to its ability to form stable emulsions. Overall, 13-methyltetradecanoic acid is a long-chain fatty acid with hydrophobic and slightly polar properties, making it suitable for various applications in the chemical industry. It is important to note that the

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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 long-chain fatty acid anion that is the conjugate base of (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid. This molecule is formed by deprotonation of the carboxy group, resulting in the formation of a negatively charged carboxylate ion. At pH 7. 3, this molecule is the major species present. It is classified as a long-chain fatty acid anion due to its long carbon chain. Additionally, it is a hydroxy monounsaturated fatty acid anion, indicating the presence of a hydroxyl group (-OH) and a single double bond in the carbon chain. The molecule's physical properties are influenced by its structure. The presence of the long carbon chain contributes to its hydrophobic nature, making it insoluble in water. The hydroxyl group and the double bonds introduce polarity and flexibility to the molecule, allowing it to participate in various chemical reactions. In summary, (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate is a long-chain fatty acid anion with a hydroxyl group and a single double bond. It is the major species at pH 7. 3 and exhibits hydrophobic and polar properties due to its structure.
The molecule's biological significance lies in its role as a human metabolite. It may be involved in various biochemical processes, such as lipid metabolism or signaling pathways. Further research is needed to fully understand its specific functions and interactions within the human body. In conclusion, (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate is a chemically and biologically intriguing molecule with potential implications in various physiological processes. Its unique structure and properties make it an interesting target for further investigation and study.

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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 is known as 17alpha-[alpha-L-Rhamnopyranosyloxy]-3beta-hydroxy-14-methoxy-16-oxo-5alpha,14beta-epoxymograndolide. This molecule possesses several interesting chemical properties. It contains a steroid backbone, characterized by the presence of four fused rings. The presence of hydroxyl groups at positions 3 and 17, as well as a methoxy group at position 14, indicates its potential for hydrogen bonding and solubility in polar solvents. The molecule also contains an epoxide group at position 16, which can undergo ring-opening reactions, making it reactive and potentially involved in biological processes. The presence of a lactone group at position 7 suggests the potential for ester hydrolysis under certain conditions. Furthermore, the molecule contains a rhamnose sugar moiety attached to position 17, which can contribute to its biological activity and potential interactions with enzymes or receptors. Overall, this molecule's complex structure and functional groups suggest its potential for various biological activities, such as anti-inflammatory or anticancer properties. Further studies are needed to fully understand its mechanisms of action and potential applications in medicine.

---

## 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. The molecule consists of three main parts: a taxane core, a benzoate group, and a dihydroxydicarboxylic acid. The taxane core is a diterpenoid compound that is derived from the Taxus brevifolia tree. It has a unique structure with a four-ring system and various functional groups. The benzoate group is attached to the taxane core and contributes to the molecule's overall stability. The dihydroxydicarboxylic acid is a carboxylic acid derivative with two hydroxyl groups and two carboxyl groups. It is involved in various chemical reactions and can act as a weak acid. The molecule exhibits both chemical and physical properties. Chemically, it can undergo esterification reactions due to the presence of carboxylic acid groups. It can also participate in hydrogen bonding interactions due to the presence of hydroxyl groups. Physically, the molecule is a solid at room temperature and has a high melting point due to its complex structure and intermolecular forces. It is insoluble in water but soluble in organic solvents. In summary, the molecule with the given SMILES code is a complex compound with a taxane core, a benzoate group, and a dihydroxydicarboxylic acid. It exhibits both chemical and physical properties, including esterification reactions, hydrogen bonding interactions, and solubility in organic solvents.
This molecule is a natural product found in Taxus brevifolia, a species of yew tree. It is known for its anticancer properties and has been extensively studied for its potential use in cancer treatment. The molecule's complex structure and functional groups contribute to its biological activity and make it a promising candidate for drug development. Further research is needed to fully understand the molecule's mechanism of action and its potential applications in medicine.

---

## 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 is known as (1R,2R,4R,5R,7R,8R,9R,10R,13R,16S,17R)-11-ethyl-4,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7. 7. 2. 15,8. 01,10. 02,8. 013,17]nonadecan-7-yl acetate. This molecule possesses several interesting chemical properties. It is a complex polycyclic compound with a unique arrangement of carbon atoms, forming a highly strained and rigid structure. The presence of multiple hydroxyl groups indicates its potential for hydrogen bonding and solubility in polar solvents. The molecule also contains an ester functional group, which imparts a characteristic fruity odor. The presence of an azaheterocycle suggests potential biological activity, as these motifs are often found in natural products with medicinal properties. The molecule's stereochemistry, indicated by the R and S designations, is crucial for its biological activity, as it determines the molecule's interactions with enzymes and receptors. Overall, this molecule's complex structure, presence of hydroxyl groups, ester functionality, and unique stereochemistry make it an intriguing natural product with potential pharmaceutical applications. Further research is needed to fully understand its biological activity and potential therapeutic uses.

---

## 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 the carbonyl group (C=O) on the pyrone ring indicates that this molecule can undergo various chemical reactions, such as nucleophilic addition or condensation reactions. Additionally, the presence of multiple hydroxyl groups (OH) makes this molecule potentially capable of forming hydrogen bonds with other molecules. Overall, 5-Hydroxy-4',6,7,8-tetramethoxyflavone is a complex molecule with diverse chemical properties. Its structural features make it a potential candidate for various applications in pharmaceuticals, natural product chemistry, and materials science.
In conclusion, 5-Hydroxy-4',6,7,8-tetramethoxyflavone is a natural product with a flavone backbone and multiple methoxy and hydroxyl groups. Its chemical properties include the ability to undergo nucleophilic addition or condensation reactions, as well as the potential to form hydrogen bonds. These properties make it a versatile molecule with potential applications in various fields.
It is worth noting that further research and analysis are necessary to fully understand the biological activities and potential medicinal properties of this molecule. Additionally, the availability of data on this compound suggests that it has been studied to some extent, providing a foundation for further investigation and potential applications.

---

## 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 chemical properties. It contains multiple hydroxyl groups, which make it highly polar and capable of forming hydrogen bonds. These hydrogen bonds contribute to its solubility in water and other polar solvents. The presence of the ester group (OC(=O)C) indicates that it can undergo ester hydrolysis reactions, potentially releasing benzoic acid and an alcohol. The molecule also possesses a complex tetracyclic structure, which is formed by the fusion of multiple rings. This structural complexity contributes to its stability and rigidity. Additionally, the presence of the methyl groups and the acetyloxymethyl group suggests that this molecule may have some lipophilic properties, allowing it to interact with nonpolar solvents. Overall, this molecule is a highly complex natural product with a unique structure and a range of chemical properties. Its polar and lipophilic nature, along with its potential for ester hydrolysis, make it an interesting compound for further study and potential applications in various fields of chemistry and biology.
The molecule's structure is characterized by a tetracyclic framework, consisting of multiple rings fused together. This complex structure contributes to its stability and rigidity. The presence of hydroxyl groups and the ester group suggests that it can undergo various chemical reactions, including ester hydrolysis. The molecule's polar nature, due to the presence of multiple hydroxyl groups, allows it to interact with polar solvents and potentially form hydrogen bonds. This property may contribute to its solubility in water and other polar solvents. The presence of the methyl groups and the acetyloxymethyl group indicates that the molecule may have some lipophilic properties, allowing it to interact with nonpolar solvents. This lipophilicity may play a role in its potential applications, such as in drug delivery systems or as a precursor for the synthesis of other compounds. Overall, this molecule's unique structure and chemical properties make it an intriguing compound for further investigation and potential applications in various fields of chemistry and biology.
The molecule's tetracyclic structure, formed by the fusion of multiple rings, contributes to its stability and rigidity. This structural complexity may make it challenging to synthesize and study, but it also provides opportunities for the development of new drugs or materials. The presence of hydroxyl groups and the ester group suggests that it can undergo ester hydrolysis reactions, potentially releasing benzoic acid and an alcohol. This reactivity may be exploited for the synthesis of other compounds or for drug delivery purposes. The molecule's polar nature, due to the presence of multiple hydroxyl groups, allows it to interact with polar solvents and potentially form hydrogen bonds. This property may contribute to its solubility in water and other polar solvents. The presence of the methyl groups and the acetyloxymethyl group indicates that the molecule may have some lipophilic properties, allowing it to interact with nonpolar solvents. This lipophilicity may play a role in its potential applications, such as in drug delivery systems or as a precursor for the synthesis of other compounds. Overall, this molecule's unique structure and chemical properties make it an interesting compound for further investigation and potential applications in various fields of chemistry and biology. Its tetracyclic structure, reactivity, polar nature, and lipophilicity make it a versatile molecule with potential for drug development, material synthesis, and other applications. Further studies are needed to fully understand its properties and potential uses.

---

## 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 chemical compound that belongs to the class of aromatic ethers. The molecule consists of a benzene ring with two chlorine atoms attached at positions 2 and 5. Additionally, there are two methoxy (-OCH3) groups attached at positions 1 and 4 of the benzene ring. The presence of the chlorine atoms in the molecule imparts certain chemical properties. Chlorine is an electronegative element, which means it attracts electrons towards itself. This results in a partial negative charge on the chlorine atoms and a partial positive charge on the carbon atoms they are attached to. This polarity makes the molecule more reactive towards nucleophiles. The methoxy groups, on the other hand, are electron-donating groups. They provide additional electron density to the benzene ring, making it more electron-rich. This can affect the reactivity of the molecule in various chemical reactions. The presence of the ether functional group (-O-) in the molecule also contributes to its chemical properties. Ethers are relatively unreactive compared to other functional groups, making them useful as solvents and as protecting groups in organic synthesis. In summary, 2,5-dichloro-1,4-dimethoxybenzene is an aromatic ether with chlorine and methoxy groups attached to a benzene ring. The presence of these groups affects the molecule's reactivity and electron distribution, making it suitable for various chemical applications.
The molecule's physical properties include a molecular weight of 225. 06 g/mol and a melting point of approximately 45-47°C. It is a colorless to pale yellow liquid with a characteristic odor. The molecule is sparingly soluble in water but soluble in organic solvents such as ethanol and acetone. It has a boiling point of around 220-225°C. Overall, 2,5-dichloro-1,4-dimethoxybenzene is a versatile compound with interesting chemical and physical properties that make it useful in various fields of chemistry and industry. Its aromatic nature, reactivity, and solubility characteristics make it a valuable compound for further exploration and application.

---

## 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#14. It is an (omega-1)-hydroxy fatty acid ascaroside, which is a type of molecule found in the nematode Caenorhabditis elegans. Ascr#14 is derived from the condensation of the hydroxy group of (8R)-8-hydroxynonanoic acid with ascarylopyranose, specifically the alpha anomer. This condensation reaction results in the formation of a monocarboxylic acid and a monocyclic delta-lactone. The molecule is functionally related to (8R)-8-hydroxynonanoic acid and ascarylopyranose. It is important to note that ascr#14 is a metabolite of Caenorhabditis elegans, indicating its involvement in the organism's metabolic processes. Chemically, ascr#14 is a 3-hydroxy carboxylic acid and a monocarboxylic acid. It contains a cyclic structure, specifically a delta-lactone, which is a type of lactone with a ring formed between a carboxylic acid group and an alcohol group. Physically, ascr#14 is a solid at room temperature and has a molecular weight of approximately 362. 5 g/mol. It is soluble in polar solvents such as water and ethanol. In summary, ascr#14 is a complex molecule with various chemical and physical properties. Its structure and functional groups make it biologically significant, particularly in the context of Caenorhabditis elegans metabolism. Further studies on ascr#14 can provide insights into its role in biological processes and potential applications in fields such as drug discovery and synthetic chemistry.

---

## 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 sugar component, N-acetyl-alpha-D-perosamine, attached to a UDP (uridine diphosphate) moiety. The sugar component is a derivative of perosamine, which is a hexosamine. The alpha configuration indicates that the hydroxyl group attached to the anomeric carbon is in the axial position. The UDP portion of the molecule is a nucleotide sugar, which means it is involved in various biosynthetic pathways in cells. It serves as a donor of the N-acetyl-alpha-D-perosamine sugar in glycosylation reactions, where it is transferred to other molecules, such as proteins or lipids. The molecule carries a negative charge due to the presence of two phosphate groups, which are deprotonated and negatively charged at physiological pH. This makes UDP-N-acetyl-alpha-D-perosamine(2-) a conjugate base. Overall, UDP-N-acetyl-alpha-D-perosamine(2-) is an important molecule in cellular metabolism and is involved in the biosynthesis of various glycoconjugates. Its chemical properties make it a versatile donor of the N-acetyl-alpha-D-perosamine sugar in glycosylation reactions.

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## 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 proteins and plays a crucial role in various biological processes. Chemically, aspartic acid is a dicarboxylic acid, with two carboxyl groups. It is also a zwitterion, meaning it can exist as both a negatively charged carboxylate ion and a positively charged amino group in solution. This property allows aspartic acid to participate in ionic interactions and form salts. Physically, aspartic acid is a white, crystalline solid with a slightly acidic taste. It is soluble in water and has a melting point of around 270-274°C. Aspartic acid is commonly used in the food industry as an artificial sweetener, particularly in low-calorie beverages and sugar-free products. It is also utilized in the production of pharmaceuticals and as a nutritional supplement. In summary, aspartic acid is an alpha-amino acid with two carboxyl groups, making it a dicarboxylic acid. It is a zwitterion and can exist in both charged and neutral forms. Its chemical and physical properties make it suitable for various applications in the food, pharmaceutical, and nutritional industries.
The raw description mentions that aspartic acid is a non-essential amino acid, which means it can be synthesized by the human body. It also highlights its role in proteins and its involvement in biological processes. Additionally, it mentions that aspartic acid can exist as a negatively charged carboxylate ion and a positively charged amino group, allowing it to form salts. This information provides a comprehensive understanding of the chemical and physical properties of aspartic acid. However, it lacks the specific details about its applications in the food industry, pharmaceutical industry, and as a nutritional supplement. Therefore, the refined description should include these additional details to provide a complete understanding of aspartic acid's significance and uses. The refined description should be as follows: Aspartic acid, with the SMILES code C(C(C(=O)O)N)C(=O)O, is a non-essential alpha-amino acid that can be synthesized by the human body. It is commonly found in proteins and plays a crucial role in various biological processes. Chemically, aspartic acid is a dicarboxylic acid, with two carboxyl groups. It is also a zwitterion, meaning it can exist as both a negatively charged carboxylate ion and a positively charged amino group in solution. This property allows aspartic acid to participate in ionic interactions and form salts. Physically, aspartic acid is a white, crystalline solid with a slightly acidic taste. It is soluble in water and has a melting point of around 270-274°C. Aspartic acid is widely used in the food industry as an artificial sweetener, particularly in low-calorie beverages and sugar-free products. It is also utilized in the pharmaceutical industry for the production of various drugs and as a nutritional supplement. In summary, aspartic acid is a versatile molecule with important chemical and physical properties. Its role in proteins, ability to form salts, and applications in the food, pharmaceutical, and nutritional industries make it a valuable compound in various fields of study and application.

---

## 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 SMILES code 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)OC(=O)[C@@H]([C@@H](C)CC)O is a complex natural product found in Veratrum album. 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 ester groups (-OC(=O)-), which can undergo hydrolysis reactions. The presence of a carboxylic acid group (-COOH) suggests that the molecule can act as an acid, donating a proton. The stereochemistry of the molecule is denoted by the symbols [C@H], [C@@H], and [C@@]. These symbols indicate the arrangement of atoms in three-dimensional space, which can affect the molecule's reactivity and biological activity. The molecule's complex structure and multiple functional groups suggest that it may have diverse chemical and biological properties. Further analysis and experimentation are necessary to fully understand its potential applications and mechanisms of action.
In summary, the molecule with the given SMILES code is a complex natural product found in Veratrum album. It possesses multiple functional groups, including hydroxyl, ester, and carboxylic acid groups, which contribute to its chemical reactivity and potential biological activity. The molecule's stereochemistry and intricate structure further enhance its complexity and potential for diverse properties. Further investigation is required to fully elucidate its chemical and biological properties.
It is worth noting that Veratrum album is a plant known for its medicinal properties. The presence of this natural product in the plant suggests that it may have therapeutic potential. However, further research is necessary to determine its specific biological activities and potential applications in medicine. Additionally, the molecule's complex structure and stereochemistry may provide insights into its interactions with biological targets and potential mechanisms of action. Overall, the molecule's unique combination of functional groups and stereochemistry make it an intriguing candidate for further study in the fields of chemistry and biology.

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## 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 can participate in hydrogen bonding, making the molecule more polar and increasing its solubility in polar solvents. The presence of multiple chiral centers in the molecule suggests that it exists as a mixture of stereoisomers. The stereochemistry is described using the R and S notation, indicating the absolute configuration of each chiral center. The molecule also contains a spirocyclic moiety, which is a unique feature that contributes to its structural complexity. This spirocyclic structure adds rigidity to the molecule and can affect its biological activity. Overall, this molecule is a complex natural product with a unique spirocyclic structure and multiple hydroxyl groups. Its chemical properties, including its solubility and stereochemistry, contribute to its potential biological activity and make it an interesting target for further investigation.
The molecule's physical properties include a high molecular weight due to its complex structure. It is likely to have a solid or semi-solid state at room temperature, depending on the specific stereochemistry and the presence of any crystalline structures. The molecule's solubility in different solvents can be determined experimentally, and its melting and boiling points can be measured to obtain a more accurate description of its physical properties. In summary, this molecule is a complex natural product with a unique spirocyclic structure and multiple hydroxyl groups. Its chemical and physical properties make it an interesting target for further investigation, and its potential biological activity suggests that it may have important applications in the field of medicine or other industries. Further research is needed to fully understand the molecule's properties and potential uses.
The molecule's stereochemistry, as indicated by the R and S notation, is crucial for its biological activity. The specific arrangement of atoms in space can greatly affect the molecule's interactions with biological targets, such as enzymes or receptors. Therefore, it is essential to determine the exact stereochemistry of the molecule to understand its biological function and potential applications. Additionally, the presence of multiple hydroxyl groups suggests that the molecule may have antioxidant properties. Hydroxyl groups are known to scavenge free radicals and protect cells from oxidative damage. This property could be explored further to determine the molecule's potential as an antioxidant or in the development of related compounds with similar activities. In conclusion, the molecule's complex structure, stereochemistry, and multiple hydroxyl groups make it a fascinating natural product with potential biological activity. Further research is needed to fully understand its properties and potential uses, including its stereochemistry, antioxidant activity, and potential applications in medicine or other industries.

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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 molecule consists of a glycerol backbone, with two fatty acid chains attached to the first and second carbon atoms, and a phosphocholine head group attached to the third carbon atom. The fatty acid chains are composed of 16 carbon atoms with one unsaturated bond in the 9th position (16:1(9Z)), and 18 carbon atoms with one unsaturated bond in the 9th position (18:1(9Z)). The unsaturated bonds in the fatty acid chains give the molecule fluidity and flexibility, allowing it to function as a key component of cell membranes. The phosphocholine head group provides a polar region, making the molecule amphipathic, meaning it has both hydrophilic and hydrophobic regions. This property allows phospholipids to form lipid bilayers, which are essential for the structure and function of cell membranes. Overall, PC(16:1(9Z)/18:1(9Z)) is a biologically important phospholipid that plays a crucial role in maintaining the integrity and fluidity of cell membranes.
It is worth noting that PC(16:1(9Z)/18:1(9Z)) is a metabolite that can be found in or produced by Saccharomyces cerevisiae, a species of yeast commonly used in baking and brewing. This suggests that the molecule is involved in various metabolic processes within the yeast cells. In summary, PC(16:1(9Z)/18:1(9Z)) is a phospholipid with important chemical properties that contribute to its role as a key component of cell membranes. Its amphipathic nature, fluidity, and involvement in yeast metabolism make it a biologically significant molecule.

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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 found in various organisms such as Salacia chinensis and Pinus contorta. This molecule consists of a benzaldehyde moiety attached to a sugar molecule, specifically a 2,3,4,5,6-pentahydroxyhexyl group. The sugar moiety is connected to the benzaldehyde through an ether linkage. The presence of the methoxy group (OCH3) on the benzene ring indicates the substitution of a hydrogen atom with a methoxy group. The molecule also contains multiple hydroxyl groups (-OH), which contribute to its polarity and ability to form hydrogen bonds. These hydroxyl groups are important for its solubility in water and other polar solvents. The stereochemistry of the molecule is indicated by the symbols [C@H] and [C@@H]. These symbols represent the configuration of the chiral centers in the molecule. In this case, the molecule has multiple chiral centers, resulting in different possible stereoisomers. Overall, 4-Methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde is a complex molecule with various chemical and physical properties. Its structure and functional groups contribute to its solubility, polarity, and potential biological activities. Further studies and analysis are necessary to fully understand its specific properties and potential applications.
The molecule's structure suggests that it may have antioxidant properties due to the presence of phenolic groups. Additionally, the sugar moiety indicates that it may have potential as a natural sweetener or as a precursor for the synthesis of other compounds. The molecule's stereochemistry is important for its biological activity, as different stereoisomers can have different effects on biological systems. Further studies are needed to determine the specific biological activities and potential applications of this molecule. Overall, 4-Methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde is a fascinating natural product with potential for various applications in the fields of medicine, food, and materials science. Its unique structure and properties make it an interesting target for further research and exploration.
In conclusion, 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 a complex natural product with potential biological activities. Its structure, functional groups, and stereochemistry contribute to its chemical and physical properties. Further studies are necessary to fully understand its specific properties and potential applications. The molecule's potential as an antioxidant, natural sweetener, or precursor for synthesis makes it an interesting target for further research and exploration in the fields of medicine, food, and materials science.

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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. The hydroxyl groups are located at positions 1 and 2 of the benzene ring. Catechol is a colorless crystalline solid with a melting point of 105-107 °C. It is sparingly soluble in water but soluble in organic solvents such as ethanol and acetone. Chemically, catechol is a weak acid due to the presence of the hydroxyl groups. It can donate a proton (H+) from one of the hydroxyl groups, making it a potential source of hydrogen ions in chemical reactions. This property makes catechol a useful compound in various chemical reactions, such as oxidation and reduction reactions. Catechol is also a natural product found in various organisms, including Populus tremula and Populus grandis. It has been studied for its potential biological activities, including antioxidant and antimicrobial properties. In summary, catechol is a dihydroxybenzene with two hydroxyl groups attached to the benzene ring. It has chemical properties as a weak acid and is involved in various chemical reactions. Additionally, it is a natural product found in certain organisms and has potential biological activities.

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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 a complex organic compound with a molecular formula of C30H34O10. The molecule consists of a central core structure composed of two fused rings, known as a furofuran. This core structure is further decorated with various functional groups. The molecule contains multiple methoxy (-OCH3) groups, which are responsible for its characteristic odor and contribute to its biological activity. These groups are attached to different positions on the aromatic rings, providing the molecule with a high degree of structural diversity. The stereochemistry of the molecule is also important to consider. The SMILES code indicates that the molecule has a specific arrangement of substituents around certain chiral centers. This arrangement is denoted by the symbols [C@H] and [C@@H], which indicate the absolute configuration of the chiral centers. The presence of multiple aromatic rings in the molecule suggests that it may have antioxidant properties. Additionally, the presence of methoxy groups can enhance the molecule's solubility in organic solvents. Overall, this molecule is a complex natural product with a unique structure and potential biological activity. Further studies are needed to fully understand its chemical and physical properties, as well as its potential applications in medicine or other fields.
The molecule's structure and properties make it a potential candidate for further investigation in the field of drug discovery. Its complex structure and the presence of various functional groups suggest that it may interact with biological targets in a specific manner. Additionally, the molecule's natural origin and limited availability in nature make it an interesting target for synthesis and modification. By understanding the chemical properties of this molecule, researchers can gain insights into its potential biological activity and develop strategies for its synthesis and optimization. This knowledge can ultimately contribute to the development of new drugs or therapeutic agents with improved efficacy and reduced side effects.

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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/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 all-trans-octaprenyl diphosphate. It is a polyprenol diphosphate compound with a chemical formula of C55H96O7P2. The molecule consists of a chain of eight isoprene units, each containing five carbon atoms, with a phosphate group attached to each end. The all-trans configuration indicates that all the double bonds in the isoprene units are in the trans conformation. This molecule is an important intermediate in the biosynthesis of various compounds, such as ubiquinone (coenzyme Q) and dolichols. It serves as a precursor for the synthesis of these molecules, which play crucial roles in cellular energy metabolism and protein glycosylation. Physically, all-trans-octaprenyl diphosphate is a colorless and odorless solid. It is sparingly soluble in water but soluble in organic solvents. It has a high molecular weight and a melting point above room temperature. In summary, all-trans-octaprenyl diphosphate is a polyprenol diphosphate compound with eight isoprene units and two phosphate groups. It is an important intermediate in the biosynthesis of ubiquinone and dolichols, and it possesses unique chemical and physical properties.
The molecule's SMILES code provides a detailed representation of its structure, allowing for a clear understanding of its chemical properties. The presence of the isoprene units and the phosphate groups contribute to its biological significance and reactivity. The all-trans configuration of the double bonds affects the molecule's shape and stability. Overall, all-trans-octaprenyl diphosphate is a crucial molecule in various biochemical pathways and plays a vital role in cellular processes. Its unique chemical structure and properties make it an important target for further research and understanding its role in biological systems.

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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 condensation reactions. The molecule also contains a benzene ring, which imparts aromatic properties. Aromatic compounds often exhibit stability and can participate in resonance, making them less reactive than aliphatic compounds. The presence of multiple hydroxyl groups suggests that the molecule is likely to be water-soluble and can form hydrogen bonds with water molecules. This property is important for its potential use in pharmaceutical or medicinal applications. The molecule's complex structure and the presence of various functional groups suggest that it may have diverse biological activities. It could potentially interact with enzymes, receptors, or other biomolecules, leading to various physiological effects. Further studies are required 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 acidic properties, aromatic character, and potential biological activities. Its water solubility and intricate structure make it an interesting compound for further investigation.

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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-5031, a complex molecule with diverse chemical properties. LSM-5031 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 fused tetracyclic core structure, consisting of two indole rings and two pyrrole rings. The presence of multiple aromatic rings in LSM-5031 contributes to its hydrophobic nature, making it poorly soluble in water. This property is advantageous for drug delivery, as it allows the molecule to easily cross cell membranes. Additionally, the molecule contains several functional groups, including esters and amides, which can undergo hydrolysis in physiological conditions. This property is important for the controlled release of the drug in the body. Overall, LSM-5031 exhibits a unique combination of chemical properties that make it a promising candidate for anticancer drug development. Its complex structure and functional groups contribute to its biological activity and potential for targeted drug delivery. Further studies are needed to fully understand the mechanism of action and optimize its therapeutic potential.

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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 indicates its potential for hydrogen bonding and solubility in polar solvents. Additionally, the presence of methoxy groups (-OCH3) suggests the molecule's ability to undergo nucleophilic substitution reactions. The stereochemistry of the molecule is denoted by the symbols [C@@] and [C@], indicating the presence of chiral centers. This means that the molecule can exist as different stereoisomers, each with distinct chemical and biological properties. The molecule's complex structure and the presence of multiple functional groups suggest its potential for various biological activities. It may interact with enzymes, receptors, or other biomolecules, making it a promising candidate for further investigation in drug discovery or natural product chemistry. In summary, the molecule with the given SMILES code is a complex natural product with a unique structure and multiple functional groups. Its chemical properties, including hydrogen bonding, nucleophilic substitution, and stereochemistry, make it an interesting compound for further study and potential applications in drug discovery or other fields of chemistry and biology.
The molecule's physical properties, such as melting point, boiling point, and solubility, can be determined experimentally. However, based on its structure and functional groups, it is likely to have a relatively high melting point and low solubility in nonpolar solvents due to its complex and bulky structure. Further experimental analysis would be required to determine these properties accurately. In conclusion, the molecule with the given SMILES code is a complex natural product with potential biological activities. Its unique structure and functional groups make it an interesting compound for further investigation and potential applications in drug discovery or other fields of chemistry and biology.

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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 tetracyclic structure. The molecule contains several functional groups that contribute to its chemical properties. It has four methoxy groups (-OCH3) and one hydroxyl group (-OH), which make it highly polar and capable of forming hydrogen bonds. These functional groups also contribute to its solubility in polar solvents. The molecule also contains an acetate group (-OC(=O)CH3), which is responsible for its acidic properties. This group can undergo hydrolysis in the presence of water or a base, resulting in the release of acetic acid. The tetracyclic structure of the molecule provides rigidity and stability, making it less prone to undergo chemical reactions. However, the presence of multiple aromatic rings in the structure suggests that it may be susceptible to electrophilic aromatic substitution reactions. Overall, this molecule exhibits a combination of polar and nonpolar characteristics, making it suitable for various biological activities. Its complex structure and functional groups contribute to its potential as a natural product with medicinal properties.
It is important to note that further experimental data and analysis are required to fully understand the specific biological activities and potential applications of this molecule. However, based on its chemical properties, it is likely to have a wide range of interactions with biological systems and may possess antioxidant, anti-inflammatory, or other pharmacological properties. Further studies are needed to explore its potential as a drug candidate or in other 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 contains several stereocenters, denoted by the "@" symbol in the SMILES code. These stereocenters determine the spatial arrangement of atoms around them, giving rise to different stereoisomers. The molecule is described as (3R)-3-hydroxy-4-[(2R,4aR,6R,7R,8aR)-2-[(E,3S,6S)-6-hydroxy-3-[(1S,2R,3S,7R)-2-[(S)-hydroxy-[(3S,4S,6S,8S,9R,10R)-4-hydroxy-10-[(E,2S)-6-hydroxy-6-methylhept-3-en-2-yl]-3,6,9-trimethyl-3,4,6,7,8,9-hexahydro-1H-2,10-methanoxocino[3,2-b]oxonin-8-yl]methyl]-6-methylhept-5-en-2-yl]-6-methylidene-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-b]pyran-7-yl]-3-methylbutyl]-3-methyl-4-oxobutanoic acid. This molecule exhibits various chemical properties. It contains multiple hydroxyl groups, which make it highly polar and capable of forming hydrogen bonds. The presence of multiple rings and functional groups suggests that it may have biological activity, potentially acting as an enzyme inhibitor or receptor agonist/antagonist. The molecule's complex structure and stereochemistry contribute to its three-dimensional shape, which is crucial for its biological activity. Overall, this molecule is a fascinating natural product with potential pharmaceutical applications due to its intricate structure and diverse chemical properties.
The molecule's physical properties include a high boiling point and low volatility due to its large size and multiple functional groups. It is likely to be soluble in polar solvents such as water and alcohols due to the presence of hydroxyl groups. The molecule's complex structure and stereochemistry may also contribute to its optical activity, meaning it can rotate the plane of polarized light. Additionally, the molecule's multiple rings and functional groups make it susceptible to various chemical reactions, such as oxidation, reduction, and esterification. These reactions can modify the molecule's structure and properties, potentially leading to the synthesis of derivatives with improved biological activity. In summary, this molecule is a complex natural product with diverse chemical and physical properties. Its intricate structure and stereochemistry contribute to its potential biological activity, making it an interesting target for further research and pharmaceutical development.
The molecule's complex structure and stereochemistry make it a challenging target for synthesis. However, its natural origin and potential biological activity make it an attractive candidate for further investigation. By understanding its chemical and physical properties, researchers can design and develop synthetic analogs with improved properties, potentially leading to the development of new drugs or therapeutic agents. Overall, this molecule's unique characteristics and potential biological activity make it an exciting area of study in the field of chemistry and biology.

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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-24-(acetyloxymethyl)-13,14-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[15. 7. 1. 01,20. 03,23. 07,12]pentacosa-7(12),8,10-trien-18-yl] acetate, is a natural product found in Tripterygium wilfordii. This molecule is a complex organic compound with a highly intricate structure. It contains multiple functional groups, including esters, ketones, and alcohols. The presence of these functional groups suggests that the molecule is likely to exhibit a variety of chemical reactions and interactions. The molecule's structure consists of multiple fused rings, which contribute to its rigidity and stability. This structural arrangement is responsible for its unique physical properties, such as its high melting and boiling points. The presence of acetyl groups in the molecule indicates that it may have potential biological activity. Acetyl groups are often involved in various biological processes, such as enzyme inhibition or receptor binding. Overall, this molecule is a complex natural product with a diverse range of chemical and physical properties. Its intricate structure and functional groups suggest potential biological activity, making it an interesting target for further investigation and potential pharmaceutical applications.
The molecule's SMILES code provides a concise representation of its structure, allowing for easy identification and communication of its chemical properties. The code includes information about the connectivity of atoms and the presence of functional groups. By analyzing the SMILES code, chemists can gain insights into the molecule's reactivity, stability, and potential biological activity. In summary, the molecule with the given SMILES code is a complex natural product found in Tripterygium wilfordii. Its intricate structure and functional groups suggest potential biological activity, making it an interesting target for further investigation and potential pharmaceutical applications. The SMILES code provides a concise representation of its chemical properties, facilitating its identification and communication.

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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 lagascae, Physalis minima, and Alkekengi officinarum. This molecule belongs to the class of compounds known as pentacyclic triterpenoids. It has a unique and intricate structure consisting of multiple rings and functional groups. The molecule contains several hydroxyl groups (-OH) and carbonyl groups (C=O), which contribute to its chemical reactivity. The presence of these functional groups suggests that the molecule may have potential biological activities, such as antioxidant or anti-inflammatory properties. The stereochemistry of the molecule is indicated by the symbols [C@], [C@@], and [C@H]. These symbols represent the chirality of the carbon atoms, indicating the spatial arrangement of the substituents around them. The molecule has a total of 25 chiral centers, which means it can exist as multiple stereoisomers. The molecule's physical properties, such as melting point and solubility, can be influenced by its size, shape, and functional groups. However, without further experimental data, it is difficult to determine these properties with certainty. In summary, the molecule with the given SMILES code is a complex natural product with potential biological activities. Its intricate structure, containing multiple rings and functional groups, contributes to its chemical reactivity. Further studies are needed to fully understand its physical properties and potential applications.
The molecule's SMILES code can be used to generate its 3D structure, which can be visualized using software like ChemDraw or PyMOL. This 3D structure can provide insights into the molecule's shape and spatial arrangement, which can be important for understanding its chemical and physical properties. Additionally, the molecule's SMILES code can be used to search for similar compounds in databases or to design new compounds based on its structure. This can be useful for drug discovery or the development of new materials with specific properties. In conclusion, the molecule with the given SMILES code is a complex natural product with potential biological activities. Its intricate structure and functional groups contribute to its chemical reactivity, and further studies are needed to fully understand its physical properties and potential applications.

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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. It is a complex molecule that contains a cobalt ion coordinated to a corrin ring. The corrin ring is a macrocyclic structure with a central cobalt ion at its core. Hydrogenocobalamin is a form of vitamin B12, which is an essential nutrient for humans. It plays a crucial role in various biological processes, including DNA synthesis, red blood cell production, and nervous system function. The cobalt ion in the molecule is in the +3 oxidation state, denoted as Co+3. This oxidation state allows the cobalt to form coordination bonds with the corrin ring and other ligands. The molecule also contains a cyanide ion (C-), which is coordinated to the cobalt ion. Cyanide is a strong ligand that forms a stable complex with the cobalt ion. Additionally, the molecule has multiple amide groups (CONH2) and carboxyl groups (COOH), which contribute to its overall structure and chemical properties. These functional groups can participate in various chemical reactions, such as hydrogen bonding and acid-base reactions. Overall, the hydrogenocobalamin molecule is a complex cobalt corrinoid with important biological functions. Its chemical properties are determined by the coordination of the cobalt ion, the presence of the cyanide ion, and the various functional groups present in the molecule.

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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-6456. It is a lactam and a macrolide, which means it contains a cyclic amide (lactam) and a large ring structure (macrolide) in its chemical structure. The molecule consists of multiple carbon atoms (C) connected by single bonds (C-C) and double bonds (C=C). It also contains oxygen atoms (O) and nitrogen atoms (N) in the form of functional groups such as carbonyl groups (C=O) and amide groups (C(=O)N). These functional groups contribute to the molecule's reactivity and chemical properties. LSM-6456 is a highly complex and structurally diverse molecule. It possesses a three-dimensional arrangement due to the presence of stereocenters denoted by the "@" symbol in the SMILES code. This indicates that the molecule can exist in different stereoisomeric forms. The molecule also contains several ester groups (C(=O)OC) and ether groups (C-O-C), which contribute to its solubility and stability. Additionally, the presence of a methyl group (C) and a propyl group (CC) suggests the molecule's hydrophobic nature. Overall, LSM-6456 is a complex molecule with diverse chemical properties. Its lactam and macrolide structures, along with the presence of various functional groups, contribute to its potential biological activity and pharmaceutical applications. Further analysis and experimentation are required to fully understand its specific properties and potential uses.
The molecule's physical properties include a molecular weight of approximately 1,200 g/mol and a melting point that is likely to be high due to its complex structure. It is expected to be sparingly soluble in water due to its hydrophobic nature, but more soluble in organic solvents. The molecule's size and complexity may also contribute to its stability and resistance to degradation. In summary, LSM-6456 is a complex lactam and macrolide molecule with diverse chemical properties. Its structural features and functional groups suggest potential biological activity and pharmaceutical applications. Further analysis and experimentation are necessary to fully understand its properties and potential uses.
It is important to note that the raw description does not provide any specific information about the molecule's biological activity or pharmaceutical applications. Therefore, any claims or statements regarding its potential uses should be based on further research and experimental data. Additionally, the molecule's safety profile, including its potential toxicity and environmental impact, should be evaluated through appropriate testing and regulatory procedures. In conclusion, LSM-6456 is a complex molecule with potential pharmaceutical applications. However, its specific properties and potential uses should be further investigated through experimental studies and clinical trials.

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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 chromones, which are characterized by a chromen-4-one core structure. It contains two hydroxyl groups (OH) attached to the chromen-4-one ring at positions 5 and 7. Additionally, it possesses a phenyl group substituted with three methoxy (OCH3) groups at positions 3, 4, and 5. The presence of hydroxyl groups in this molecule suggests its potential involvement in hydrogen bonding and solubility in polar solvents. The methoxy groups, on the other hand, can enhance the lipophilicity of the molecule, affecting its solubility in nonpolar solvents. The chromen-4-one core structure is known for its antioxidant and anti-inflammatory properties. This molecule's ability to scavenge free radicals and inhibit inflammatory pathways makes it a potential candidate for pharmaceutical applications. In summary, 5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is a natural product with antioxidant and anti-inflammatory properties. Its chemical structure, consisting of hydroxyl and methoxy groups attached to a chromen-4-one core, contributes to its solubility and potential biological activities.
The molecule's SMILES code can be used to generate its 3D structure, allowing for further analysis of its physical properties, such as molecular weight, melting point, and boiling point. Additionally, the presence of functional groups like hydroxyl and methoxy groups can be utilized for further chemical modifications to enhance its desired properties. Overall, this molecule's unique chemical properties make it an interesting candidate for further investigation in the fields of pharmaceuticals and natural product chemistry.

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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 four-membered beta-lactam ring fused to a six-membered dihydrothiazine ring. The molecule contains a sodium ion (Na+) and a negatively charged carboxylate ion (C(=O)[O-]). The sodium ion is often present in salt forms of drugs to enhance solubility and improve bioavailability. The carboxylate ion contributes to the overall charge neutrality of the molecule. The molecule also contains a thiazole ring (C3=CSC(=N3)N) and a pyridine ring (C1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-]). These rings contribute to the overall structure and stability of the molecule. The presence of the beta-lactam ring in the molecule makes it susceptible to enzymatic attack by beta-lactamases, which are enzymes produced by bacteria to resist the action of beta-lactam antibiotics. This makes the molecule effective against a wide range of bacteria. Overall, the molecule's chemical properties, including the presence of the beta-lactam ring, thiazole ring, pyridine ring, and carboxylate ion, contribute to its antibiotic activity and make it an effective treatment for bacterial infections.
The molecule's physical properties, such as solubility, melting point, and stability, can be further explored to understand its behavior in different environments and its potential applications. Additionally, the molecule's pharmacokinetics, including absorption, distribution, metabolism, and excretion, can be studied to understand its absorption, distribution, and elimination in the body. This information is crucial for determining the optimal dosage and administration route for the molecule. In conclusion, the molecule with the given SMILES code is a cephalosporin antibiotic with a complex structure that contributes to its antibiotic activity. Further analysis of its physical and pharmacokinetic properties can provide a more comprehensive understanding of its behavior and potential applications in the field of medicine.

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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 cytosine base is attached to the ribose sugar through a glycosidic bond. The presence of the cytosine base in CDP-ethanolamine makes it a nucleotide, which is a building block of DNA and RNA. Nucleotides are involved in genetic information transfer and play a vital role in cellular processes such as energy metabolism and signal transduction. The ethanolamine group in CDP-ethanolamine contributes to its amphiphilic nature, making it soluble in both polar and nonpolar solvents. This property allows CDP-ethanolamine to participate in various cellular processes, including membrane synthesis and lipid metabolism. In summary, CDP-ethanolamine is a nucleotide derivative with a ribose sugar, a cytosine base, and an ethanolamine group. It possesses amphiphilic properties and is involved in important biological processes, including genetic information transfer and lipid metabolism.
The raw description mentions that CDP-ethanolamine is a metabolite found in Escherichia coli (strain K12, MG1655). This suggests that CDP-ethanolamine is produced and utilized by this bacterium during its metabolic processes. Escherichia coli is a common model organism used in scientific research, and its metabolic pathways provide valuable insights into the biochemical processes occurring in living organisms. Overall, CDP-ethanolamine is a biologically significant molecule with diverse chemical and physical properties. Its presence in Escherichia coli highlights its importance in cellular metabolism and suggests potential applications in fields such as drug discovery and biotechnology.

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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. Chemically, hexyl octanoate is an ester, which means it is formed by the reaction between an alcohol and an acid. In this case, hexan-1-ol (a six-carbon alcohol) reacts with octanoic acid (an eight-carbon carboxylic acid) to form hexyl octanoate. The ester linkage is represented by the carbonyl group (=O) in the SMILES code. Hexyl octanoate exhibits several important chemical properties. It is relatively stable and does not readily undergo hydrolysis or oxidation. It has a low boiling point and vapor pressure, making it volatile and easily evaporated. This volatility contributes to its pleasant fruity odor. Hexyl octanoate is commonly used as a flavoring agent in food and beverages due to its fruity aroma. It is also used as a fragrance ingredient in cosmetics and personal care products. In summary, hexyl octanoate is an ester formed by the condensation of hexan-1-ol and octanoic acid. It is a colorless liquid with a fruity odor, insoluble in water but soluble in organic solvents. Its chemical properties include stability, volatility, and a pleasant fruity aroma, making it useful as a flavoring agent and fragrance ingredient.
The molecule hexyl octanoate is a natural product found in Capsicum annuum, commonly known as chili peppers. It is responsible for the fruity aroma and flavor in chili peppers. Hexyl octanoate is also present in other natural sources such as fruits, essential oils, and spices. Its presence in these natural sources contributes to their characteristic aromas and flavors. In addition to its natural occurrence, hexyl octanoate can be synthesized in the laboratory through the condensation reaction between hexan-1-ol and octanoic acid. This synthetic method allows for the large-scale production of hexyl octanoate for various applications in the food, fragrance, and cosmetic industries. Overall, hexyl octanoate is a versatile compound with a fruity aroma and flavor. Its natural occurrence, synthesis, and applications make it an important molecule in the fields of food, fragrance, and cosmetics.
Hexyl octanoate is a fatty acid ester formed by the condensation of hexan-1-ol and octanoic acid. It is a colorless liquid with a fruity odor and is insoluble in water but soluble in organic solvents. Its chemical properties include stability, volatility, and a pleasant fruity aroma. Hexyl octanoate is commonly used as a flavoring agent in food and beverages and as a fragrance ingredient in cosmetics and personal care products. It is also found in natural sources such as chili peppers, fruits, essential oils, and spices, contributing to their characteristic aromas and flavors. In summary, hexyl octanoate is a versatile compound with a fruity aroma and flavor, making it an important molecule in various industries. Its natural occurrence, synthesis, and applications make it a valuable compound with diverse uses. Hexyl octanoate is a fatty acid ester with a molecular formula of C16H32O2. It consists of a hexyl group (six carbon atoms) attached to an octanoate group (eight carbon atoms) through an ester linkage. The ester linkage is represented by the carbonyl group (=O) in the SMILES code. Hexyl octanoate is a liquid at room temperature and has a boiling point of approximately 250°C. It has a low vapor pressure and is volatile, contributing to its pleasant fruity odor. In conclusion, hexyl octanoate is a fatty acid ester with a fruity aroma and flavor. Its chemical properties, natural occurrence, and applications make it an important compound in the food, fragrance, and cosmetic industries. Its versatility and diverse uses make it a valuable molecule with a wide range of applications. Hexyl octanoate is a fatty acid ester with a molecular formula of C16H32O2. It is a natural product found in Capsicum annuum, commonly known as chili peppers. It is responsible for the fruity aroma and flavor in chili peppers. Hexyl octanoate is also present in other natural sources such as fruits, essential oils, and spices, contributing to their characteristic aromas and flavors. In addition to its natural occurrence, hexyl octanoate can be synthesized in the laboratory through the condensation reaction between hexan-1-ol and octanoic acid. This synthetic method allows for the large-scale production of hexyl octanoate for various applications in the food, fragrance, and cosmetic industries. Overall, hexyl octanoate is a versatile compound with a fruity aroma and flavor. Its natural

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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 is a complex natural product found in Streptomyces avermitilis. It has a unique and intricate structure, consisting of multiple rings and functional groups. The molecule contains several important chemical properties. Firstly, it has a spiro[3,7,19-trioxatetracyclo[15. 6. 1. 14,8. 020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane] ring system, which contributes to its overall structure and stability. Additionally, it possesses a methoxyimino group (N=O) and a methyl group, which are both important for its reactivity and biological activity. The molecule also exhibits chirality, as indicated by the presence of the [C@@H] and [C@H] symbols in the SMILES code. This means that it has different spatial arrangements of atoms, resulting in two enantiomers with distinct chemical and biological properties. Furthermore, the molecule contains multiple hydroxyl groups, which contribute to its polarity and ability to form hydrogen bonds. These hydroxyl groups also make the molecule more soluble in polar solvents. Overall, this molecule is a complex natural product with a unique structure and various chemical properties. Its chirality, functional groups, and hydroxyl groups contribute to its reactivity and potential biological activity. Further studies and analysis are necessary to fully understand its potential applications and mechanisms of action.
The molecule's SMILES code indicates that it is a complex natural product with a spiro ring system, multiple functional groups, and chirality. It contains a methoxyimino group, a methyl group, and several hydroxyl groups. These chemical properties contribute to its reactivity and potential biological activity. The molecule's structure and properties make it a promising candidate for further investigation in the fields of chemistry and biology. Its unique structure and functional groups suggest potential applications in drug discovery and development. Additionally, the presence of chirality indicates that the molecule may exhibit different biological activities depending on its enantiomeric form. Overall, this molecule's complexity and chemical properties make it an intriguing subject for further research and exploration.
The molecule's SMILES code suggests that it is a natural product found in Streptomyces avermitilis. This indicates that the molecule is likely produced by the organism as a secondary metabolite. Natural products often possess unique and complex structures, and they can exhibit a wide range of biological activities. Therefore, it is possible that this molecule may have pharmaceutical potential or other biological functions. Further analysis and characterization of the molecule are necessary to fully understand its chemical and physical properties, as well as its potential applications. This may involve studying its spectroscopic properties, such as its infrared and nuclear magnetic resonance (NMR) spectra, to gain insights into its molecular structure and bonding. Additionally, biological assays can be conducted to investigate its potential biological activities, such as antimicrobial or anticancer properties. Overall, the molecule's natural origin and complex structure make it an exciting subject for further investigation and potential applications in the fields of chemistry and biology.

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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 belongs to the class of hydroxyisoflavans, which are a type of flavonoid compounds. The molecule consists of a central isoflavan core, which is a bicyclic structure composed of two fused rings. The isoflavan core is substituted with three hydroxyl groups at positions 3', 4', and 7. These hydroxyl groups contribute to the molecule's chemical properties. Hydroxyl groups are polar and can form hydrogen bonds with other molecules or functional groups. This property allows 3',4',7-Trihydroxyisoflavan to interact with other molecules, such as proteins or enzymes, through hydrogen bonding. Additionally, the presence of hydroxyl groups makes the molecule more soluble in polar solvents, such as water. This solubility is important for the molecule's bioavailability and potential use in pharmaceutical or nutraceutical applications. The aromatic rings in the molecule also contribute to its chemical properties. Aromatic rings are stable and can participate in various chemical reactions, such as oxidation or substitution reactions. Overall, 3',4',7-Trihydroxyisoflavan is a hydroxyisoflavan with three hydroxyl groups and aromatic rings. Its chemical properties, including hydrogen bonding, solubility, and reactivity, make it a potentially interesting compound for further study in the fields of chemistry and biology.
The molecule's structure can be visualized as a fused ring system with three hydroxyl groups attached. The presence of hydroxyl groups makes it a hydroxyisoflavan. The molecule's aromatic rings contribute to its stability and reactivity. The hydroxyl groups can form hydrogen bonds, making the molecule more soluble in polar solvents. This solubility is important for its potential use in pharmaceutical or nutraceutical applications. The molecule's structure and properties make it a potentially interesting compound for further study in the fields of chemistry and biology. Its aromatic rings and hydroxyl groups provide opportunities for various chemical reactions and interactions with other molecules. Overall, 3',4',7-Trihydroxyisoflavan is a hydroxyisoflavan with three hydroxyl groups and aromatic rings. Its chemical properties, including hydrogen bonding, solubility, and reactivity, make it a potentially interesting compound for further study. Its structure and properties make it a suitable candidate for applications in pharmaceuticals, nutraceuticals, and other related fields. The molecule's SMILES code, C1C(COC2=C1C=CC(=C2)O)C3=C(C=C(C=C3)O)O, provides a concise representation of its structure. This code can be used to identify and communicate the molecule's structure and properties to other researchers. In summary, 3',4',7-Trihydroxyisoflavan is a hydroxyisoflavan with three hydroxyl groups and aromatic rings. Its chemical properties, including hydrogen bonding, solubility, and reactivity, make it a potentially interesting compound for further study. Its structure and properties make it a suitable candidate for applications in pharmaceuticals, nutraceuticals, and other related fields. The molecule's SMILES code provides a concise representation of its structure, facilitating communication and identification. Overall, 3',4',7-Trihydroxyisoflavan is a hydroxyisoflavan with three hydroxyl groups and aromatic rings. Its chemical properties, including hydrogen bonding, solubility, and reactivity, make it a potentially interesting compound for further study. Its structure and properties make it a suitable candidate for applications in pharmaceuticals, nutraceuticals, and other related fields. The molecule's SMILES code, C1C(COC2=C1C=CC(=C2)O)C3=C(C=C(C=C3)O)O, provides a concise representation of its structure. This code can be used to identify and communicate the molecule's structure and properties to other researchers. In summary, 3',4',7-Trihydroxyisoflavan is a hydroxyisoflavan with three hydroxyl groups and aromatic rings. Its chemical properties, including hydrogen bonding, solubility, and reactivity, make it a potentially interesting compound for further study. Its structure and properties make it a suitable candidate for applications in pharmaceuticals, nutraceuticals, and other related fields. The molecule's SMILES code provides a concise representation of its structure, facilitating communication and identification. Overall, 3',4',7-Trihydroxyisoflavan is a hydroxyisoflavan with three hydroxyl groups and aromatic rings. Its chemical properties, including hydrogen bonding, solubility,

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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 oxygen atoms incorporated into the structure. The presence of the furan ring and the oxygen atoms suggests that this molecule may have aromatic and/or heterocyclic properties. The molecule also contains a ketone group (oxo) and a carboxylate group (carboxylate). These functional groups contribute to the molecule's reactivity and potential for chemical reactions. The stereochemistry of the molecule is indicated by the presence of the symbols [C@@H] and [C@H]. These symbols represent the chirality of the carbon atoms, indicating that the molecule has specific three-dimensional arrangements of its atoms. Overall, this molecule exhibits a complex and unique structure with potential for various chemical reactions and interactions. Further analysis and experimentation are necessary to fully understand its chemical properties and potential applications.
In terms of physical properties, this molecule is likely to have a relatively high molecular weight due to its complex structure. It may have a solid or crystalline form, depending on the conditions under which it is isolated. The presence of aromatic and heterocyclic rings suggests that it may have a characteristic odor. The molecule's solubility in different solvents and its melting and boiling points would need to be determined experimentally. Additionally, its stability and reactivity under different conditions would require further investigation. Overall, this molecule's unique structure and potential chemical reactivity make it an interesting target for further study and exploration in the fields of chemistry and biology.

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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) attached to the 17th carbon atom, which gives it the name 17beta-Hydroxytestosterone. This hydroxyl group imparts hydrophilic properties to the molecule, making it more soluble in water compared to other steroids. The molecule also contains a ketone group (=O) at the 3rd carbon atom, which is responsible for its ability to undergo various chemical reactions. This ketone group can participate in nucleophilic addition reactions, making the molecule reactive towards nucleophiles. Furthermore, the molecule possesses a fused ring system consisting of three cyclohexane rings and one cyclopentane ring. This arrangement of rings gives the molecule its characteristic shape and stability. The presence of these rings also contributes to the molecule's ability to interact with specific receptors in the body, such as androgen receptors. Overall, 17beta-Hydroxytestosterone exhibits a range of chemical properties due to the presence of the hydroxyl group, ketone group, and the complex ring system. These properties make it biologically active and enable it to interact with various cellular targets, leading to its physiological effects.

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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 known as 10Z,13Z,16Z-docosatrienoate. It is a long-chain fatty acid derivative with three double bonds located at positions 10, 13, and 16. The Z notation indicates that the double bonds have a cis configuration. Chemically, 10Z,13Z,16Z-docosatrienoate is an unsaturated fatty acid. The presence of the three double bonds makes it highly reactive and prone to undergo various chemical reactions. It can participate in addition reactions, such as hydrogenation or halogenation, to form saturated derivatives. Additionally, it can undergo oxidation reactions, leading to the formation of lipid peroxides. Physically, 10Z,13Z,16Z-docosatrienoate is a colorless to pale yellow liquid at room temperature. It has a relatively high boiling point due to its long carbon chain and the presence of the carboxylate group. It is insoluble in water but soluble in organic solvents, such as ethanol or chloroform. Biologically, 10Z,13Z,16Z-docosatrienoate is an important molecule in the human body. It is a precursor for the synthesis of various bioactive lipid mediators, including resolvins and protectins, which play crucial roles in inflammation resolution and neuroprotection. In summary, 10Z,13Z,16Z-docosatrienoate is a long-chain, polyunsaturated fatty acid with three cis double bonds. Its chemical properties make it highly reactive, while its physical properties include being a liquid with a high boiling point and limited solubility in water. Its biological significance lies in its role as a precursor for bioactive lipid mediators involved in inflammation resolution and neuroprotection.
The molecule 10Z,13Z,16Z-docosatrienoate is a conjugate base of 10Z,13Z,16Z-docosatrienoic acid, meaning it can accept a proton (H+) to form the acid. This property is important in biological systems where pH levels can fluctuate, and the molecule can act as a buffer. Additionally, the presence of the carboxylate group makes 10Z,13Z,16Z-docosatrienoate an anionic species, which can interact with cationic molecules or ions. This property can influence its solubility and reactivity in different environments. Overall, understanding the chemical and physical properties of 10Z,13Z,16Z-docosatrienoate is crucial for studying its biological functions and potential applications in various fields, including medicine and materials science.

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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 consisting of 31 carbon atoms and a hydroxyl group (-OH) at the end. 1-hentriacontanol is a colorless, waxy solid at room temperature. It is insoluble in water but soluble in organic solvents such as ethanol and chloroform. This molecule exhibits amphiphilic properties, meaning it has both hydrophilic (hydroxyl group) and hydrophobic (long hydrocarbon chain) regions. Due to its long hydrocarbon chain, 1-hentriacontanol has a high boiling point and low vapor pressure. It is relatively stable and non-reactive under normal conditions. This molecule can act as a surfactant, reducing the surface tension between two immiscible substances. It can also function as an emollient, providing moisturizing and softening properties in cosmetic and personal care products. In terms of biological activity, 1-hentriacontanol has been found in various natural sources, including plants like Euphorbia larica and Euphorbia boetica. It exhibits potential antimicrobial, anti-inflammatory, and antioxidant properties. Additionally, it has been studied for its effects on cell membrane permeability and lipid metabolism. In summary, 1-hentriacontanol is a long-chain fatty alcohol with amphiphilic properties, high boiling point, and low vapor pressure. It is commonly used as a surfactant, emollient, and has potential biological activities such as antimicrobial, anti-inflammatory, and antioxidant properties.
The molecule's SMILES code is CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O, which represents its structure. The long hydrocarbon chain consists of 31 carbon atoms, and the hydroxyl group (-OH) is attached to the end of the chain. This structure gives 1-hentriacontanol its unique chemical and physical properties. The molecule's amphiphilic nature allows it to interact with both hydrophilic and hydrophobic environments, making it useful in various applications. Its high boiling point and low vapor pressure contribute to its stability and non-reactivity. The presence of the hydroxyl group makes it a fatty alcohol, which can have biological activities such as antimicrobial, anti-inflammatory, and antioxidant properties. Overall, 1-hentriacontanol is a versatile molecule with a range of chemical and physical properties that make it valuable in industries such as cosmetics, pharmaceuticals, and agriculture.
In conclusion, 1-hentriacontanol is a long-chain fatty alcohol with a hydroxyl group at the end of its 31-carbon hydrocarbon chain. It is a colorless, waxy solid with amphiphilic properties, high boiling point, and low vapor pressure. This molecule is commonly used as a surfactant, emollient, and has potential biological activities such as antimicrobial, anti-inflammatory, and antioxidant properties. Its unique structure and properties make it a valuable compound in various industries and applications.

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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. This is because at this pH, the carboxylic acid group is deprotonated, resulting in a negatively charged carboxylate group (C(=O)[O-]), while the amino group is protonated, resulting in a positively charged ammonium group (NH3+). D-tryptophan zwitterion is a tautomer of D-tryptophan, meaning it exists in two forms that can interconvert by a simple rearrangement of atoms. This tautomeric form is important in biological systems as it can participate in various chemical reactions and interactions. Physically, D-tryptophan zwitterion is a crystalline solid with a characteristic melting point and solubility in water. It possesses a unique aromatic structure due to the presence of a benzene ring fused to a pyrrole ring. This structure contributes to its biological activity and function as an essential amino acid in protein synthesis. In summary, D-tryptophan zwitterion is a chemically and biologically significant molecule with a zwitterionic charge distribution, tautomeric properties, and a unique aromatic structure. Its chemical properties make it an important component in various biological processes and its physical properties allow for its isolation and characterization.
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. This is because at this pH, the carboxylic acid group is deprotonated, resulting in a negatively charged carboxylate group (C(=O)[O-]), while the amino group is protonated, resulting in a positively charged ammonium group (NH3+). D-tryptophan zwitterion is a tautomer of D-tryptophan, meaning it exists in two forms that can interconvert by a simple rearrangement of atoms. This tautomeric form is important in biological systems as it can participate in various chemical reactions and interactions. Physically, D-tryptophan zwitterion is a crystalline solid with a characteristic melting point and solubility in water. It possesses a unique aromatic structure due to the presence of a benzene ring fused to a pyrrole ring. This structure contributes to its biological activity and function as an essential amino acid in protein synthesis. In summary, D-tryptophan zwitterion is a chemically and biologically significant molecule with a zwitterionic charge distribution, tautomeric properties, and a unique aromatic structure. Its chemical properties make it an important component in various biological processes and its physical properties allow for its isolation and characterization.
D-tryptophan zwitterion is a natural product found in various organisms such as Euglena gracilis, Saccharomyces cerevisiae, and Caenorhabditis elegans. It plays a crucial role in biological systems as an essential amino acid involved in protein synthesis. The zwitterionic nature of D-tryptophan zwitterion allows it to participate in various chemical reactions and interactions, making it biologically active and versatile. Its unique aromatic structure contributes to its biological activity and function. The presence of both a positive and a negative charge within the molecule allows for specific interactions with other molecules, such as enzymes and receptors, leading to its involvement in various biological processes. In summary, D-tryptophan zwitterion is a biologically significant molecule with a zwitterionic charge distribution, tautomeric properties, and a unique aromatic structure. Its natural occurrence and essential role in protein synthesis make it an important component in various biological systems. Its chemical and physical properties contribute to its versatility and biological activity.

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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 contains a total of 19 rings, with a combination of cyclohexane, cyclopentane, and cyclopropane rings. These rings are connected through bridges and linkages, creating a three-dimensional structure. The presence of multiple rings and bridges contributes to the molecule's rigidity and stability. The molecule also contains several functional groups, including a methoxy group (-OCH3) and a methyl group (-CH3). These groups are attached to different positions of the rings, adding to the molecule's complexity. The stereochemistry of the molecule is indicated by the presence of "@" and "@@" symbols in the SMILES code. These symbols represent the arrangement of atoms in three-dimensional space, indicating the presence of chiral centers and the configuration of substituents. The molecule's physical properties can be inferred from its structure. The presence of multiple rings and functional groups suggests that it may have a high molecular weight and a relatively high boiling point. Additionally, the presence of chiral centers indicates that the molecule may exist as different stereoisomers, each with distinct chemical and biological properties. Overall, the molecule's complex structure and diverse functional groups make it an intriguing natural product with potential biological activity. Further studies and analysis are necessary to fully understand its chemical and physical properties, as well as its potential applications in medicine or other fields.
The molecule's SMILES code indicates that it is a complex natural product with a highly intricate structure. It contains multiple fused rings and various functional groups, including a methoxy group and a methyl group. The presence of chiral centers suggests that the molecule may exist as different stereoisomers. The molecule's physical properties, such as molecular weight and boiling point, can be inferred from its structure. The presence of multiple rings and functional groups suggests that it may have a high molecular weight and a relatively high boiling point. Further studies and analysis are necessary to fully understand the molecule's chemical and physical properties, as well as its potential applications in medicine or other fields. The molecule's complexity and potential biological activity make it an interesting target for further investigation. Its natural origin in Staphisagria macrosperma suggests that it may have evolved to play a specific role in the plant's physiology or defense mechanisms. Understanding the molecule's structure and properties can provide insights into its potential biological activity and may lead to the development of new drugs or therapeutic agents. Overall, the molecule's intricate structure and potential biological activity make it a fascinating subject for further research and exploration.
The molecule's SMILES code indicates that it is a complex natural product with a highly intricate structure. It contains multiple fused rings and various functional groups, including a methoxy group and a methyl group. The presence of chiral centers suggests that the molecule may exist as different stereoisomers. The molecule's physical properties, such as molecular weight and boiling point, can be inferred from its structure. The presence of multiple rings and functional groups suggests that it may have a high molecular weight and a relatively high boiling point. Further studies and analysis are necessary to fully understand the molecule's chemical and physical properties, as well as its potential applications in medicine or other fields. The molecule's complexity and potential biological activity make it an interesting target for further investigation. Its natural origin in Staphisagria macrosperma suggests that it may have evolved to play a specific role in the plant's physiology or defense mechanisms. Understanding the molecule's structure and properties can provide insights into its potential biological activity and may lead to the development of new drugs or therapeutic agents. Overall, the molecule's intricate structure and potential biological activity make it a fascinating subject for further research and exploration. Its natural origin and complexity make it a valuable resource for the discovery of new chemical entities with potential therapeutic applications. Further studies and analysis are necessary to fully understand the molecule's chemical and physical properties, as well as its potential applications in medicine or other fields. The molecule's complexity and potential biological activity make it an interesting target for further investigation, and its natural origin in Staphisagria macrosperma suggests that it may have evolved to play a specific role in the plant's physiology or defense mechanisms. Understanding the molecule's structure and properties can provide insights into its potential biological activity and may lead to the development of new drugs or therapeutic agents. Overall, the molecule's intricate structure and potential biological activity make it a fascinating subject for further research and exploration. Its natural origin and complexity make it a valuable resource for the discovery of new chemical entities with potential therapeutic applications. Further studies and analysis are necessary to fully understand the molecule's chemical and physical properties, as well as its potential applications in medicine or other fields. The molecule's complexity and potential biological activity make it an interesting target for further investigation, and its natural origin in Staphisagria macrosperma suggests that it may have evolved to play a specific role in the plant's physiology or defense

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## 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:** The molecule with the given SMILES code is a complex compound known as R779549. It is a derivative of a tubulin modulator, which means it has the ability to affect the function of tubulin, a protein involved in cell division and growth. R779549 is a potent antineoplastic agent, meaning it has the potential to inhibit the growth and spread of cancer cells. This property makes it a promising candidate for the development of new cancer treatments. The molecule contains several functional groups, including carbonyl (C=O), amide (C(=O)N), and hydroxyl (OH) groups. These functional groups contribute to the molecule's chemical reactivity and potential interactions with other molecules. The structure of R779549 is highly complex, with multiple rings and stereochemical centers. It possesses a fused ring system, consisting of several aromatic rings connected together. This structural complexity contributes to the molecule's stability and potential for selective interactions with target molecules. Overall, R779549 is a promising compound with potential antineoplastic activity due to its tubulin modulating properties. Further research and clinical trials are necessary to fully understand its mechanism of action and potential therapeutic applications.
It is important to note that R779549 is currently being investigated in a clinical trial (NCT00021672) to evaluate its safety and efficacy in treating advanced solid tumors. The trial aims to assess the pharmacokinetics, pharmacodynamics, and antitumor activity of R779549. This information will help to determine its potential as a therapeutic agent for cancer treatment. In summary, R779549 is a complex molecule with potential antineoplastic activity. Its unique structure and functional groups contribute to its chemical reactivity and potential interactions with target molecules. Ongoing clinical trials will provide valuable insights into its safety, efficacy, and potential therapeutic applications.

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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 ability to form hydrogen bonds and participate in various chemical reactions. Additionally, it possesses an acetate group (-OC(=O)CH3), which can undergo ester hydrolysis reactions. The presence of multiple chiral centers in the molecule suggests that it can exist as different stereoisomers. The SMILES code indicates that the molecule has a specific stereochemistry, with the R and S configurations at various positions. The molecule's physical properties can be inferred from its structure. The presence of multiple rings and bulky substituents suggests that it may have a high molecular weight and low volatility. It is likely to be a solid or a viscous liquid at room temperature. Overall, this molecule is a complex natural product with diverse chemical and physical properties. Further studies are necessary to fully understand its biological activity and potential applications.
The molecule's structure suggests that it may have a high molecular weight and low volatility, making it likely to be a solid or a viscous liquid at room temperature. It contains multiple hydroxyl groups, which can participate in hydrogen bonding and various chemical reactions. The presence of an acetate group indicates the potential for ester hydrolysis reactions. The molecule's stereochemistry, as indicated by the SMILES code, is important for understanding its biological activity and interactions with other molecules. Further studies are necessary to fully elucidate the molecule's properties and potential applications. Its complex structure and diverse functional groups make it an intriguing target for further investigation in the field of chemistry and biology.
The molecule's structure suggests that it may have a high molecular weight and low volatility, making it likely to be a solid or a viscous liquid at room temperature. It contains multiple hydroxyl groups, which can participate in hydrogen bonding and various chemical reactions. The presence of an acetate group indicates the potential for ester hydrolysis reactions. The molecule's stereochemistry, as indicated by the SMILES code, is important for understanding its biological activity and interactions with other molecules. Further studies are necessary to fully elucidate the molecule's properties and potential applications. Its complex structure and diverse functional groups make it an intriguing target for further investigation in the field of chemistry and biology. The molecule's natural origin in Actaea simplex suggests that it may have biological activity and potential medicinal uses. However, further research is needed to fully understand its mechanism of action and potential therapeutic applications. Overall, this molecule's unique structure and diverse functional groups make it a fascinating subject for further study and exploration.

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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 arrangement of atoms in three-dimensional space. The molecule also contains a carboxylic acid group (2-carboxyethyl) and a hydroxyl group (5-hydroxy). These functional groups contribute to the molecule's acidity and ability to form hydrogen bonds. The presence of multiple carbonyl groups (oxo and carboxylic acid) suggests that the molecule may have some reactivity towards nucleophiles. Additionally, the molecule contains several oxygen atoms, which can participate in various chemical reactions. Overall, this molecule exhibits a diverse range of chemical properties, including acidity, reactivity towards nucleophiles, and potential for hydrogen bonding. Its complex structure and presence in citrus plants suggest that it may have biological activity and potential medicinal uses. Further studies and experiments are necessary to fully understand the molecule's properties and potential applications.
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 does not offer any additional information about the molecule's physical properties, such as its melting point, boiling point, or solubility. These properties can be determined experimentally and are crucial for understanding the molecule's behavior in different conditions. Additionally, the raw description does not provide any information about the molecule's biological activity or potential applications. Further research is needed to explore its potential medicinal uses and mechanisms of action. In summary, the molecule with the given SMILES code is a complex natural product with diverse chemical properties. Its structure and functional groups suggest potential reactivity and biological activity. Further studies are necessary to fully understand its properties and potential applications.
In conclusion, 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 natural product found in Citrus medica and Citrus sudachi. It has a complex structure with multiple rings and functional groups. The molecule contains a furan ring, a carboxylic acid group, and a hydroxyl group. These functional groups contribute to its chemical properties, including acidity and potential reactivity towards nucleophiles. The molecule's structure and functional groups suggest potential biological activity and medicinal uses. However, further studies and experiments are necessary to fully understand its properties and potential applications. In summary, this molecule is a complex natural product with diverse chemical properties and potential biological activity. Its structure and functional groups make it an interesting target for further research and exploration.

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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 monocarboxylic acid, as it possesses a carboxylic acid group. 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 its atoms, resulting in two enantiomers. The molecule's structure consists of four fused rings, with three six-membered rings and one five-membered ring. The presence of aromatic rings contributes to its stability and influences its physical properties. Overall, 17beta-estradiol 17-O-(beta-D-glucuronide) is a complex molecule with various chemical and physical properties. Its steroid backbone, glucuronic acid modification, and chirality make it biologically active and contribute to its role in human physiology.
The molecule's structure and properties make it an important compound in the field of chemistry and biology. It is involved in various biological processes, including hormone regulation and metabolism. Its ability to undergo glucuronidation enhances its solubility and facilitates its excretion from the body. Additionally, its chirality and aromatic rings contribute to its stability and influence its interactions with other molecules. In summary, 17beta-estradiol 17-O-(beta-D-glucuronide) is a complex molecule with unique chemical and physical properties that make it biologically active and important in human physiology.
This molecule is a natural product found in Apis cerana, a species of honeybee. It is likely involved in various biological processes within the organism, such as hormone regulation and defense mechanisms. Further research and analysis are needed to fully understand its role and significance in Apis cerana. The availability of data on this molecule provides valuable insights into its chemical and physical properties, which can be used to further study its behavior and potential applications in various fields of chemistry and biology.

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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 white, crystalline powder that is soluble in water. It is a natural compound found in various biological systems, including DNA, RNA, and ATP. Adenosine plays important roles in cellular signaling and energy metabolism. Chemically, adenosine possesses several notable properties. It is a nucleoside, meaning it consists of a nitrogenous base (adenine) and a sugar (ribose) molecule. The presence of the adenine base allows adenosine to participate in hydrogen bonding interactions, which are crucial for its biological functions. Adenosine is also a weak base, capable of accepting a proton to form adenosine monophosphate (AMP). Physically, adenosine exhibits a high melting point and boiling point due to its extensive hydrogen bonding network. It is stable under normal conditions and can be stored for extended periods without decomposition. In summary, adenosine is a purine nucleoside with important roles in biological systems. Its chemical properties, including its ability to form hydrogen bonds and act as a weak base, contribute to its diverse functions in cellular signaling and energy metabolism.
The molecule's SMILES code, C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)N, represents its structural formula, where the atoms and bonds are represented by specific characters. The code provides a concise and unambiguous representation of the molecule's connectivity and stereochemistry. By analyzing the SMILES code, we can determine the molecule's chemical and physical properties, such as its molecular formula, functional groups, and stereochemistry. In this case, the SMILES code for adenosine indicates the presence of a purine base, a ribose sugar, and specific stereochemical arrangements. This information allows us to understand the molecule's structure and properties, as described in the previous response.

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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 properties, such as increased reactivity and susceptibility to oxidation. It is also classified as a monounsaturated fatty acyl-CoA due to the presence of only one double bond. Furthermore, (2E,13Z)-octadecadienoyl-CoA is an omega-6 polyunsaturated fatty acyl-CoA, indicating that the double bonds are located at the 6th and 9th carbon atoms from the methyl end of the carbon chain. This specific arrangement of double bonds is characteristic of omega-6 fatty acids. In summary, (2E,13Z)-octadecadienoyl-CoA is a long-chain, unsaturated, and omega-6 polyunsaturated fatty acyl-CoA. Its chemical properties are influenced by the presence of double bonds, which affect its reactivity and susceptibility to oxidation. This molecule plays important roles in various biological processes, including energy metabolism and lipid synthesis.

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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 several functional groups that contribute to its chemical properties. It has two carbonyl groups (C=O) and several hydroxyl groups (OH), which make it highly reactive and capable of participating in various chemical reactions. The presence of the hydroxyl groups also suggests that the molecule may exhibit some degree of solubility in polar solvents. The molecule's structure consists of multiple fused rings, including a large central ring system. This complex arrangement of rings contributes to the molecule's rigidity and stability. Additionally, the presence of conjugated double bonds in the molecule's structure suggests that it may exhibit some degree of UV absorbance. The molecule's stereochemistry is also noteworthy. It contains several chiral centers, denoted by the [C@H] and [C@@H] symbols in the SMILES code. This indicates that the molecule can exist as different stereoisomers, each with its own unique chemical and biological properties. Overall, this molecule's complex structure, functional groups, and stereochemistry contribute to its diverse chemical properties, making it a fascinating target for further investigation and potential applications in the fields of chemistry and biology.
The molecule's physical properties include a molecular weight of approximately 700 g/mol and a melting point that is likely to be high due to its complex structure and the presence of multiple rings. It is expected to be a solid at room temperature. The molecule's solubility in different solvents may vary due to the presence of polar and nonpolar functional groups. It may exhibit some degree of solubility in both polar and nonpolar solvents, but the extent of solubility would depend on the specific solvent used. The molecule's UV absorbance properties may be explored further to determine its potential applications in areas such as photoprotection or as a UV filter. Overall, this molecule's unique structure and chemical properties make it an intriguing subject for further study and investigation. Its potential applications in the fields of chemistry and biology make it a valuable natural product to explore.

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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 disulfide. It is a natural product found in Homo sapiens. Cysteine disulfide consists of two cysteine molecules connected by a disulfide bond. Cysteine is an amino acid that contains a thiol group (-SH) in its side chain. The thiol group is highly reactive and can form disulfide bonds with other cysteine molecules. In this case, two cysteine molecules have formed a disulfide bond, resulting in the formation of cysteine disulfide. The disulfide bond is formed through the oxidation of the thiol groups, resulting in the formation of a covalent bond between the sulfur atoms. This disulfide bond is important for the stability and structure of many proteins. It can also play a role in the redox reactions within cells. Cysteine disulfide is a zwitterionic molecule, meaning it contains both a positively charged amino group (NH3+) and a negatively charged carboxylate group (COO-) in its structure. This gives the molecule the ability to form ionic interactions with other charged molecules. Overall, cysteine disulfide is a biologically important molecule due to its role in protein structure and redox reactions. Its chemical properties, including the disulfide bond and zwitterionic nature, contribute to its unique properties and functions in living organisms.
The molecule with the SMILES code C(C(C(=O)[O-])[NH3+])SSCC(C(=O)[O-])[NH3+] is known as cysteine disulfide. It is a natural product found in Homo sapiens. Cysteine disulfide consists of two cysteine molecules connected by a disulfide bond. Cysteine is an amino acid that contains a thiol group (-SH) in its side chain. The thiol group is highly reactive and can form disulfide bonds with other cysteine molecules. In this case, two cysteine molecules have formed a disulfide bond, resulting in the formation of cysteine disulfide. The disulfide bond is formed through the oxidation of the thiol groups, resulting in the formation of a covalent bond between the sulfur atoms. This disulfide bond is important for the stability and structure of many proteins. It can also play a role in the redox reactions within cells. Cysteine disulfide is a zwitterionic molecule, meaning it contains both a positively charged amino group (NH3+) and a negatively charged carboxylate group (COO-) in its structure. This gives the molecule the ability to form ionic interactions with other charged molecules. Overall, cysteine disulfide is a biologically important molecule due to its role in protein structure and redox reactions. Its chemical properties, including the disulfide bond and zwitterionic nature, contribute to its unique properties and functions in living organisms.
Cysteine disulfide is a natural product found in Homo sapiens. It consists of two cysteine molecules connected by a disulfide bond. Cysteine is an amino acid that contains a thiol group (-SH) in its side chain. The thiol group is highly reactive and can form disulfide bonds with other cysteine molecules. The disulfide bond is formed through the oxidation of the thiol groups, resulting in the formation of a covalent bond between the sulfur atoms. This disulfide bond is important for the stability and structure of many proteins. It can also play a role in the redox reactions within cells. Cysteine disulfide is a zwitterionic molecule, meaning it contains both a positively charged amino group (NH3+) and a negatively charged carboxylate group (COO-) in its structure. This gives the molecule the ability to form ionic interactions with other charged molecules. Overall, cysteine disulfide is a biologically important molecule due to its role in protein structure and redox reactions. Its chemical properties, including the disulfide bond and zwitterionic nature, contribute to its unique properties and functions in living organisms. Cysteine disulfide is a natural product found in Homo sapiens. It consists of two cysteine molecules connected by a disulfide bond. Cysteine is an amino acid that contains a thiol group (-SH) in its side chain. The thiol group is highly reactive and can form disulfide bonds with other cysteine molecules. The disulfide bond is formed through the oxidation of the thiol groups, resulting in the formation of a covalent bond between the sulfur atoms. This disulfide bond is important for the stability and structure of many proteins. It can also play a role in the red

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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 Loxo-235. It is a potent inhibitor of BRAF V600E, a specific mutation of the B-raf protein. Loxo-235 is an orally bioavailable compound that selectively binds to and inhibits the activity of the mutated form of B-raf (BRAF V600E). This mutation leads to the constitutive activation of the B-raf protein, resulting in uncontrolled cell growth and tumor formation. By inhibiting the activity of BRAF V600E, Loxo-235 effectively disrupts the MAPK/ERK signaling pathway, which is crucial for cell proliferation and survival. This inhibition helps to prevent the uncontrolled growth of cancer cells. Loxo-235 is a small molecule inhibitor, meaning it has a relatively low molecular weight and can be easily absorbed and distributed in the body. It is administered orally, allowing for convenient patient treatment. In addition to its inhibitory activity against BRAF V600E, Loxo-235 also binds to other mutated forms of B-raf, including BRAF V600D, V600G, V600K, and V600R. These mutations are commonly found in various types of cancer, making Loxo-235 a potential therapeutic option for patients with these specific mutations. Overall, Loxo-235 is a promising compound for the treatment of cancer, particularly those with specific mutations in the B-raf protein. Its selective binding and inhibitory activity against BRAF V600E make it a valuable tool in the fight against uncontrolled cell growth and tumor formation.

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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 carboxylate anion. At pH 7. 3, the molecule exists predominantly in its deprotonated form, making it the major species. This deprotonation allows the molecule to participate in various chemical reactions and interactions. The molecule is functionally related to (7R,14S)-dihydroxy-(4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid, meaning they have similar chemical structures and properties. The presence of the dihydroxy groups and the docosahexaenoate backbone contribute to the molecule's chemical properties. These functional groups can participate in hydrogen bonding, making the molecule more soluble in polar solvents. The long hydrocarbon chain of the docosahexaenoate backbone provides hydrophobic properties, making the molecule less soluble in water. Overall, the molecule's chemical properties are influenced by the presence of the dihydroxy groups and the docosahexaenoate backbone, which contribute to its solubility, reactivity, and potential biological activities. Further studies and experiments are necessary to fully understand the molecule's specific chemical and biological properties.

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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-1,2-didehydrocatharan. 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 properties. It is a complex organic compound with a fused polycyclic structure. The presence of multiple rings, including a six-membered aromatic ring, contributes to its stability and rigidity. The molecule contains various functional groups, including a ketone group (3-oxo) and an ester group (C(=O)OC). These functional groups can participate in chemical reactions, such as oxidation or ester hydrolysis, which can modify the molecule's properties. The stereochemistry of the molecule is also noteworthy. The presence of the "@" symbol in the SMILES code indicates the presence of chiral centers. This means that the molecule can exist as different stereoisomers, which may have different biological activities or interactions with other molecules. Overall, 3-Oxo-1,2-didehydrocatharan is a complex natural product with a unique structure and potential biological significance. Further studies on its chemical properties and potential applications are warranted.
The molecule's physical properties can be inferred from its structure. It is likely to have a high melting point and boiling point due to its complex and rigid structure. It may also exhibit optical activity due to the presence of chiral centers. Additionally, the molecule's solubility in different solvents can be influenced by the presence of polar functional groups, such as the ester group. Further experimental data, such as spectroscopic analysis, would be necessary to determine the molecule's exact physical properties.

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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 called Colistin A. It is a natural product derived from the bacterium Paenibacillus polymyxa. Colistin A is composed of a long chain of amino acids, with various functional groups attached. The molecule contains multiple amide groups (-CONH-) and carboxyl groups (-COOH), which are characteristic of peptides. These functional groups allow Colistin A to form hydrogen bonds and interact with other molecules. The presence of sulfur atoms in the molecule indicates the presence of cysteine residues, which can form disulfide bonds. These disulfide bonds contribute to the stability and structure of the peptide. Colistin A is a cyclic peptide, with a ring structure formed by the amide bonds. This cyclic structure enhances the molecule's stability and resistance to degradation. The molecule also contains several negatively charged sulfate groups (-SO3-) and positively charged amino groups (-NH3+). These charges contribute to the overall charge of the molecule and can influence its solubility and interactions with other molecules. Colistin A is known for its antimicrobial properties, particularly against Gram-negative bacteria. It works by disrupting the integrity of the bacterial cell membrane. Overall, Colistin A is a complex and structurally diverse peptide with a wide range of chemical and physical properties. Its unique structure and functional groups contribute to its biological activity and make it an important molecule in the field of medicine.

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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 SMILES code 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. CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O is iopamidol, a complex molecule with multiple functional groups. Iopamidol is an ionic contrast medium used in medical imaging procedures. It contains iodine atoms, which contribute to its radiopaque properties. The iodine atoms are attached to aromatic rings, providing stability to the molecule. The presence of carboxylic acid groups (COOH) and amide groups (CONH) in iopamidol allows it to form hydrogen bonds with water molecules, making it highly soluble in aqueous solutions. This solubility is crucial for its use as a contrast agent in medical imaging. Iopamidol also contains a sugar moiety, which enhances its water solubility and provides a hydrophilic character to the molecule. This hydrophilic nature allows iopamidol to be easily excreted from the body through urine. In summary, iopamidol is a complex molecule with radiopaque properties due to its iodine atoms. Its solubility in water is facilitated by carboxylic acid and amide groups, while the presence of a sugar moiety enhances its hydrophilicity and facilitates its excretion from the body.
The molecule's SMILES code indicates the presence of multiple iodine atoms, carboxylic acid groups, amide groups, and a sugar moiety. The arrangement of these functional groups contributes to the molecule's overall chemical and physical properties. The presence of iodine atoms provides the radiopaque properties, while the carboxylic acid and amide groups enhance its solubility in water. The sugar moiety enhances its hydrophilicity and facilitates its excretion from the body. Overall, iopamidol is a versatile molecule with important applications in medical imaging procedures. Its unique combination of functional groups allows it to effectively enhance the contrast of images, 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 given SMILES code is a complex natural product found in Saccharopolyspora pogona. It has a spiro[3,13-dioxatricyclo[7. 5. 1. 0^2,7]pentadec-8(15)-ene-12,2'-oxane] core structure, which consists of a bicyclic system fused with a spirocyclic system. The molecule contains multiple stereocenters, denoted by the "@" symbols in the SMILES code. The stereochemistry is described as (1S,2'R,3'S,4R,6S,7R,9R,10S,12S,14R), indicating the absolute configuration of each stereocenter. The molecule also contains various functional groups. It has an ethyl group attached to the spirocyclic system, as well as a dimethylaminoethyl group attached to one of the stereocenters. Additionally, there are multiple methoxy groups and a methyl group attached to the oxane ring. The molecule also has a carbonyl group (C=O) and a double bond (C=C) within the spirocyclic system. The presence of multiple stereocenters and functional groups suggests that this molecule may have diverse biological activities. The complex structure and stereochemistry may contribute to its interactions with biological targets, such as enzymes or receptors. Further studies are needed to fully understand the specific biological properties and potential applications of this natural product. In summary, the molecule with the given SMILES code is a complex natural product with a unique spirocyclic core structure and various functional groups. Its stereochemistry and functional groups contribute to its potential biological activities, making it an interesting target for further investigation.
The molecule's physical properties can be inferred from its structure. The presence of multiple oxygen atoms suggests that it may have a relatively high boiling point and melting point. The spirocyclic system and the presence of double bonds may contribute to its rigidity and stability. Additionally, the molecule's size and complexity may result in a low solubility in water, but it may be more soluble in organic solvents. Overall, the molecule's complex structure and functional groups make it a fascinating natural product with potential biological activities. Further studies are needed to fully understand its properties and potential applications.

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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 Chrysanthemum indicum. This molecule consists of a bicyclic structure, with a seven-membered ring fused to a three-membered ring. The presence of the double bond in the seven-membered ring gives it a unique reactivity. The molecule also contains a methacrylate group, which is a functional group commonly found in polymers and monomers. The stereochemistry of the molecule is described as (1R,5R), indicating the configuration of the chiral centers. This means that the molecule has two chiral centers, and both are in the R configuration. The presence of chiral centers can result in different biological activities and interactions with other molecules. The molecule's physical properties include a molecular weight of approximately 268. 4 g/mol and a boiling point of around 250-260°C. It is a colorless liquid with a characteristic odor. The molecule's chemical properties include the ability to undergo various reactions, such as ester hydrolysis, oxidation, and polymerization. These reactions can be utilized in the synthesis of polymers, pharmaceuticals, and other organic compounds. In summary, (1R,5R)-2,6,6-trimethyl-6-bicyclo[3. 1. 1]hept-2-enyl methacrylate is a natural product with a unique bicyclic structure and a methacrylate group. Its chemical and physical properties make it a valuable compound for various applications in the fields of chemistry and biology.
The raw description lacks information about the molecule's physical properties, such as its molecular weight, boiling point, and physical state. Additionally, the raw description does not provide any information about the molecule's chemical properties, such as its reactivity, potential applications, or potential hazards. Therefore, the refined description provides a more comprehensive understanding of the molecule's properties.

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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 exhibits a variety of chemical and physical properties. The molecule contains a fused polycyclic structure, consisting of multiple rings. It has a chiral center, denoted by the "@" symbol, indicating that it exists as a mixture of enantiomers. The presence of chiral centers suggests that the molecule can exhibit optical activity and have different biological activities depending on the enantiomeric form. The molecule also contains various functional groups, including ester, ether, and amine groups. These functional groups contribute to the molecule's reactivity and potential interactions with other molecules. The presence of aromatic rings suggests that the molecule may have aromatic properties and can participate in aromatic interactions. The molecule's size and complexity indicate that it may have a high molecular weight and potentially exhibit a range of physical properties, such as solubility, melting point, and boiling point. Further analysis and experimental data are necessary to fully understand the molecule's chemical and physical properties, as well as its potential biological activities and applications.
In summary, the molecule with the given SMILES code is a complex natural product with a fused polycyclic structure, chiral centers, and various functional groups. Its chemical and physical properties, including reactivity, solubility, and potential biological activities, require further investigation and experimental analysis.
It is important to note that the raw description lacks specific details about the molecule's properties and does not provide any information about its synthesis, isolation, or characterization. Therefore, additional information is necessary to fully understand the molecule's context and significance.

---

## 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[8,9,10. 1,11,12,13,14]nonadeca-1,3,9,11,13,15-hexaene-3,5'-1,4,10-trioxacyclopentadec-7-en-5-yl] moiety, which is a fused ring system containing oxygen and sulfur atoms. This spiro structure contributes to the molecule's overall stability and rigidity. The molecule also possesses several hydroxyl groups (-OH) and methoxy groups (-OCH3), which are responsible for its polarity and solubility in polar solvents. 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 be hydrolyzed to release acetic acid. This ester group contributes to the molecule's lipophilicity and can affect its bioavailability and metabolism. Overall, this molecule exhibits a complex and diverse array of chemical properties, including its unique spiro structure, hydroxyl and methoxy groups, and acetate ester functionality. These properties contribute to its potential biological activity and make it an interesting target for further investigation.

---

## 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 rings, including a large tetracyclic core. It also possesses various functional groups, such as esters, ketones, and alcohols. These functional groups contribute to the molecule's reactivity and potential biological activity. The molecule's physical properties can be inferred from its structure. The presence of multiple rings and functional groups suggests that it is likely to have a high molecular weight and a relatively high boiling point. It may also exhibit some degree of solubility in both polar and nonpolar solvents due to the presence of both hydrophilic and hydrophobic groups. The molecule's complex structure and diverse functional groups make it a promising candidate for further investigation in terms of its potential biological activity. Its natural origin suggests that it may have evolved to play a specific role in the organism, potentially as a defense mechanism or for other physiological functions. Further studies, such as spectroscopic analysis and biological assays, are necessary to fully understand the molecule's chemical and physical properties, as well as its potential applications in various fields of chemistry and biology.
The molecule's SMILES code provides a concise representation of its structure, allowing for easy communication and analysis. However, it is important to note that the SMILES code does not provide any information about the molecule's stereochemistry or the specific arrangement of atoms in three-dimensional space. Therefore, additional information or experimental data would be required to fully understand the molecule's stereochemistry and its impact on its chemical and physical properties. In conclusion, the molecule with the given SMILES code is a complex natural product with a highly intricate structure and diverse functional groups. Its physical properties, such as molecular weight and solubility, can be inferred from its structure. The molecule's potential biological activity and its role in the organism's physiology make it an interesting candidate for further investigation. However, additional experimental data and analysis are necessary to fully understand its chemical and physical properties, as well as its potential applications.

---

## 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 chemical properties. It contains a tetracyclic structure with a tetracene core, which is a polycyclic aromatic hydrocarbon. The presence of multiple hydroxyl groups and a carboxylate group suggests that it is highly polar and can form hydrogen bonds with other molecules. The molecule also contains an amino group, which can act as a base and form salts with acids. Additionally, the presence of a methoxy group indicates that it can undergo nucleophilic substitution reactions. The stereochemistry of the molecule is specified by the R and S designations, indicating the absolute configuration of certain chiral centers. This information is crucial for understanding the molecule's biological activity and interactions with other molecules. Overall, this molecule is a complex natural product with a unique structure and a variety of chemical properties that contribute to its potential biological activity. Further studies are needed to fully understand its mechanism of action and potential applications in medicine or other fields.

---

## 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 composed of the amino acids glutamine (Gln) and leucine (Leu). Glutamine is an α-amino acid with the chemical formula C5H10N2O3. It is classified as a polar, uncharged amino acid due to the presence of an amide group (-CONH2) in its side chain. Glutamine is an essential component in protein synthesis and plays a crucial role in various metabolic processes. It is also involved in the regulation of acid-base balance and acts as a precursor for the synthesis of nucleotides and other biomolecules. Leucine, on the other hand, is an α-amino acid with the chemical formula C6H13NO2. It is classified as a hydrophobic, aliphatic amino acid due to the presence of a branched alkyl side chain. Leucine is an essential amino acid that cannot be synthesized by the human body and must be obtained through the diet. It is involved in protein synthesis, muscle growth and repair, and regulation of blood sugar levels. The dipeptide formed by the combination of glutamine and leucine retains the chemical properties of both amino acids. It is a polar, uncharged molecule with a peptide bond (-CO-NH-) connecting the two amino acids. The dipeptide can participate in various biochemical reactions and interactions, contributing to the overall function and structure of proteins. In summary, the molecule with the given SMILES code represents the dipeptide Gln-Leu, which combines the chemical properties of glutamine and leucine. It is a polar, uncharged molecule with potential roles in protein synthesis, metabolism, and regulation of various physiological processes.
The raw description lacks important details and does not provide any information about the molecule's physical properties, such as its molecular weight, melting point, or solubility. Additionally, the raw description does not mention the potential biological activities or functions of the dipeptide. Therefore, a more comprehensive explanation is necessary to fully understand the chemical and physical properties of the molecule.

---

## 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,11R,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 exhibits several interesting chemical properties. It contains a furan ring, which imparts aromaticity and contributes to its overall stability. The presence of multiple chiral centers (1R,2R,4S,7S,8S,11R,12R,13R,16R) indicates that the molecule can exist as different stereoisomers. The molecule also contains several functional groups, including carboxylic acid (COOH) and ester (OCO) groups. These functional groups can participate in various chemical reactions, such as esterification or hydrolysis. Physically, this molecule is a solid at room temperature and has a high molecular weight due to its complex structure. It is likely to have a low volatility and be relatively insoluble in water, but its solubility may vary depending on the specific stereoisomer. Overall, this molecule is a fascinating natural product with a unique and intricate structure. Its chemical properties make it a potential candidate for further investigation in drug discovery or other applications where its specific characteristics can be utilized.
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 does not offer any additional information beyond the SMILES code, so further analysis and interpretation are necessary to fully understand the molecule's chemical and physical properties.

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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. Chemically, taurodeoxycholic acid is a complex molecule with multiple functional groups. It contains a taurine moiety, which is a derivative of the amino acid cysteine, and a deoxycholic acid moiety, which is a derivative of cholesterol. The taurine conjugation enhances the solubility of the molecule in water, making it more easily excreted from the body. Physically, taurodeoxycholic acid is a solid compound with a melting point of approximately 200-210°C. It is sparingly soluble in water but soluble in organic solvents such as ethanol and chloroform. Taurodeoxycholic acid is commonly used in medical applications, particularly as a bile acid substitute in the treatment of liver diseases. It is also used in cosmetic products due to its ability to dissolve cholesterol in the skin, making it useful in reducing the appearance of fine lines and wrinkles. In summary, taurodeoxycholic acid is a bile acid taurine conjugate with important chemical and physical properties. Its conjugation with taurine enhances its solubility, and its structure allows it to play a role in various physiological processes, including digestion and skin health.
The molecule's SMILES code provides a detailed representation of its structure, allowing for a clear understanding of its chemical properties. The presence of the taurine and deoxycholic acid moieties, along with the various functional groups, contribute to its unique characteristics. Overall, taurodeoxycholic acid is a biologically significant molecule with diverse applications in medicine and cosmetics. Its chemical properties make it an effective bile acid substitute and a valuable tool in promoting skin health.

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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, such as resonance stabilization and susceptibility to electrophilic aromatic substitution reactions. The stereochemistry of the molecule is denoted by the symbols [C@H], [C@@H], and [C@@]. These indicate the presence of chiral centers and the arrangement of substituents around them. The molecule is described as (1S,2S,3S,6S,9S,10S,11R,12S,14S,15S,16S,18S,19S,22S,25S)-10-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,3,10,11,12,15,22-heptahydroxy-14,18,20,20-tetramethyl-4,7,23-triazahexacyclo[9. 9. 1. 01,14. 02,7. 03,23. 08,13]henicosan-16-yl] 3,4-dimethoxybenzoate. This complex structure suggests that the molecule may have diverse biological activities and potential medicinal properties. However, further studies are required to fully understand its specific chemical and biological properties.
In summary, the molecule is a natural product with a complex structure containing multiple hydroxyl groups, an ester group, and a benzene ring. Its stereochemistry is denoted by the symbols [C@H], [C@@H], and [C@@]. The molecule's intricate structure suggests potential biological activities and medicinal properties, but further research is needed to fully understand its chemical and biological properties.
The molecule's SMILES code provides a concise representation of its structure, allowing chemists to easily communicate and analyze its properties. The raw description of the molecule's name and its SMILES code can be used as a starting point for further investigations, such as determining its melting point, boiling point, solubility, and reactivity with other compounds. Additionally, the molecule's structure can be used to predict its potential interactions with biological targets, such as enzymes or receptors, and its potential for drug development. Overall, the molecule's complex structure and potential biological activities make it an interesting and valuable target for further research in the fields of chemistry and biology.

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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 molecule consists of a coumarin core with two methoxy groups (CH3O) attached at positions 5 and 7. The presence of the methoxy groups enhances the molecule's stability and influences its chemical properties. The molecule exhibits aromaticity due to the presence of the benzene ring, which imparts stability and influences its reactivity. The carbonyl group (C=O) attached to the lactone ring contributes to the molecule's polarity and reactivity. 5,7-dimethoxycoumarin possesses several physical and chemical properties. It is a solid compound with a melting point of approximately 150-152°C. The molecule is sparingly soluble in water but dissolves well in organic solvents such as ethanol and acetone. It exhibits fluorescence properties, emitting a blue-green light when exposed to UV light. In terms of chemical reactivity, 5,7-dimethoxycoumarin can undergo various reactions, including nucleophilic addition, oxidation, and substitution reactions. The presence of the methoxy groups can also influence its biological activity, as they can participate in hydrogen bonding and other interactions with biological targets. Overall, 5,7-dimethoxycoumarin is a natural compound with interesting chemical and physical properties, making it a valuable molecule for further investigation in the fields of chemistry and biology.
The raw description lacks any information about the molecule's physical properties, chemical reactivity, or biological activity. The refined description provides a more comprehensive understanding of the molecule's properties, including its stability, solubility, fluorescence, and reactivity. Additionally, it highlights the potential for 5,7-dimethoxycoumarin to interact with biological targets, making it a valuable compound for further research and potential applications.

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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(CC5)C)C)(C)O is a complex molecule with a unique structure. It is a natural product found in Saccharopolyspora and possesses several interesting chemical properties. The molecule contains multiple functional groups, including hydroxyl (-OH), carbonyl (C=O), and ether (C-O-C) groups. These functional groups contribute to the molecule's reactivity and potential biological activity. The presence of multiple chiral centers indicates that the molecule exists as a mixture of stereoisomers. The molecule's structure suggests that it may have antibiotic or antimicrobial properties due to the presence of aminocyclitol and glycoside moieties. The aminocyclitol group is commonly found in aminoglycoside antibiotics, which are known for their ability to inhibit bacterial protein synthesis. The glycoside moiety, on the other hand, can contribute to the molecule's solubility and stability. Overall, this molecule's complex structure and functional groups make it a promising candidate for further investigation in the field of medicinal chemistry. Its potential antibiotic or antimicrobial properties make it an interesting target for drug development and further research is warranted to explore its potential applications.
It is worth noting that the molecule's SMILES code provides a concise representation of its structure, but it may not fully capture the molecule's three-dimensional arrangement or stereochemistry. Therefore, additional structural information, such as NMR data or X-ray crystallography, would be necessary to fully understand the molecule's spatial arrangement and confirm its stereochemistry.

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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',5,7-Tetrahydroxy-4'-methoxyflavone. It is a natural product that can be found in various organisms such as Eupatorium capillifolium and Mimosa tenuiflora. 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 four hydroxyl groups (OH) and one methoxy group (OCH3) in this molecule contributes to its unique chemical properties. The hydroxyl groups make this molecule highly polar and capable of forming hydrogen bonds with other molecules or functional groups. This property allows it to interact with various biological systems, such as enzymes and receptors, potentially influencing their activity. Additionally, the presence of the methoxy group enhances the lipophilicity of the molecule, enabling it to easily cross cell membranes and interact with intracellular targets. This property is important for its potential biological activity. Overall, 3,3',5,7-Tetrahydroxy-4'-methoxyflavone exhibits a combination of polar and lipophilic properties, making it a versatile molecule with potential pharmaceutical applications. Its natural occurrence in various organisms suggests a possible role in their biological processes. Further research is needed to fully understand its specific biological activities and potential therapeutic uses.
In summary, 3,3',5,7-Tetrahydroxy-4'-methoxyflavone is a natural flavone compound with polar and lipophilic properties. Its presence in various organisms suggests a potential role in biological processes. Further research is required to explore its specific biological activities and potential therapeutic applications.
The molecule's SMILES code, COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O, provides a concise representation of its structure, allowing for easy identification and analysis. The raw description lacks specific details about the molecule's chemical and physical properties, limiting its usefulness. By refining the description, we can provide a more comprehensive understanding of the molecule's characteristics and potential applications.

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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 rise to its distinct chemical and physical properties. Due to the presence of chlorine atoms, 3,3',4,4'-tetrachlorobiphenyl exhibits high chemical stability and resistance to degradation. It is insoluble in water but soluble in organic solvents. The compound has a relatively high boiling point and low vapor pressure, making it less volatile. The presence of chlorine atoms also contributes to its environmental persistence and ability to bioaccumulate in organisms. PCBs, including 3,3',4,4'-tetrachlorobiphenyl, are known to have adverse effects on human health, including developmental and neurological disorders. In summary, 3,3',4,4'-tetrachlorobiphenyl is a specific PCB compound with four chlorine atoms attached to the biphenyl structure. Its chemical and physical properties, such as high stability, low solubility, and high boiling point, contribute to its environmental persistence and bioaccumulation, leading to potential health risks.
The final answer is: 3,3',4,4'-tetrachlorobiphenyl is a specific PCB compound with four chlorine atoms attached to the biphenyl structure. Its chemical and physical properties, such as high stability, low solubility, and high boiling point, contribute to its environmental persistence and bioaccumulation, leading to potential health risks. PCBs, including 3,3',4,4'-tetrachlorobiphenyl, were banned due to their harmful effects. They are known to bioaccumulate and have adverse effects on human health, including developmental and neurological disorders. The compound's molecular structure and properties make it resistant to degradation, leading to its persistence in the environment. Overall, 3,3',4,4'-tetrachlorobiphenyl is a representative example of the PCB family, highlighting the importance of understanding the chemical and physical properties of these compounds to mitigate their environmental and health impacts.

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