## 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 consists of a benzene ring (C6H6) attached to a glucose molecule (C6H12O6) through a glycosidic bond. The glucose moiety is further connected to a thiohydroximate group (N-hydroxythioimidate) through a sulfur atom. The thiohydroximate group contains a double bond (C=N) and is also connected to a sulfate group (OS(=O)(=O)O) through an oxygen atom. The molecule exhibits chirality, as indicated by the presence of the "@" symbol in the SMILES code. This means that it has stereocenters, specifically at the carbon atoms in the glucose moiety. The molecule is described as having a "1S,2S,3S,4R,5R,6S" configuration, indicating the absolute configuration of these stereocenters. The presence of multiple hydroxyl groups in the molecule suggests that it is likely to be water-soluble. Additionally, the molecule's size and complexity indicate that it may have biological activity and potential medicinal properties. Further analysis and experimentation would be necessary to fully understand the specific chemical and physical properties of this molecule, as well as its potential applications in the field of chemistry and biology.
In summary, the molecule with the given SMILES code is a complex natural product found in Arabidopsis thaliana. It consists of a benzene ring attached to a glucose molecule through a glycosidic bond. The glucose moiety is further connected to a thiohydroximate group and a sulfate group. The molecule exhibits chirality and is likely to be water-soluble. Its size and complexity suggest potential biological activity and medicinal properties. Further analysis and experimentation are necessary to fully understand its properties and potential applications.

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## Molecule 2

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

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

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


**Response:** The molecule with the SMILES code C[C@]12CC[C@H](C1(C)C)C[C@H]2O is known as borneol. Borneol is a bicyclic monoterpene alcohol with a molecular formula of C10H18O. It is a colorless solid with a characteristic camphor-like odor. The molecule consists of two fused cyclohexane rings, labeled as rings 1 and 2. The stereochemistry of the molecule is indicated by the "@" symbol, which denotes the chirality of the carbon atoms. The molecule has two chiral centers, denoted as C1 and C2. The "C[C@H]" portion of the SMILES code indicates that the substituents attached to these chiral centers are in a counterclockwise (S) configuration. Borneol is a natural product found in various plants, including Camellia sinensis. It is commonly used in traditional medicine and as a fragrance ingredient due to its pleasant odor. The molecule's physical properties, such as its melting point and boiling point, are influenced by its structural features. Borneol has a relatively high boiling point of around 212°C and a melting point of around 205°C. In summary, the SMILES code C[C@]12CC[C@H](C1(C)C)C[C@H]2O represents the structure of borneol, a bicyclic monoterpene alcohol with two chiral centers. Its physical properties, including its odor and melting and boiling points, are influenced by its structural features.
Borneol is a natural product found in Camellia sinensis. It is a bicyclic monoterpene alcohol with a molecular formula of C10H18O. The molecule consists of two fused cyclohexane rings, labeled as rings 1 and 2. The stereochemistry of the molecule is indicated by the "@" symbol, which denotes the chirality of the carbon atoms. Borneol has a camphor-like odor and is commonly used in traditional medicine and as a fragrance ingredient. It has a relatively high boiling point of around 212°C and a melting point of around 205°C. The molecule's physical properties, including its odor and melting and boiling points, are influenced by its structural features. Borneol is a natural product with various applications, and its unique structure contributes to its chemical and physical properties. Further research on borneol can explore its potential uses in medicine, fragrance, and other industries. Additionally, the molecule's stereochemistry and structural features can be studied in detail to understand its reactivity and interactions with other molecules. Overall, borneol is an interesting and versatile molecule with a range of chemical and physical properties that make it valuable in various applications.
Borneol is a natural product found in Camellia sinensis. It is a bicyclic monoterpene alcohol with a molecular formula of C10H18O. The molecule consists of two fused cyclohexane rings, labeled as rings 1 and 2. The stereochemistry of the molecule is indicated by the "@" symbol, which denotes the chirality of the carbon atoms. Borneol has a camphor-like odor and is commonly used in traditional medicine and as a fragrance ingredient. It has a relatively high boiling point of around 212°C and a melting point of around 205°C. The molecule's physical properties, including its odor and melting and boiling points, are influenced by its structural features. Borneol is a natural product with various applications, and its unique structure contributes to its chemical and physical properties. Further research on borneol can explore its potential uses in medicine, fragrance, and other industries. Additionally, the molecule's stereochemistry and structural features can be studied in detail to understand its reactivity and interactions with other molecules. Overall, borneol is an interesting and versatile molecule with a range of chemical and physical properties that make it valuable in various applications. Its natural occurrence in Camellia sinensis highlights its potential role in traditional medicine and its potential for further exploration in the field of natural products. In conclusion, borneol is a bicyclic monoterpene alcohol with a camphor-like odor. It is commonly used in traditional medicine and as a fragrance ingredient. The molecule's physical properties, including its odor and melting and boiling points, are influenced by its structural features. Borneol is a natural product with various applications, and its unique structure contributes to its chemical and physical properties. Further research on borneol can explore its potential uses in medicine, fragrance, and other industries. Additionally, the molecule's stereochemistry and structural features can be studied in detail to understand its reactivity and interactions with other molecules. Overall, borneol is an interesting and versatile molecule with a range of chemical and physical properties that make it valuable in various applications. Its natural occurrence in Camellia sinensis highlights its potential role in traditional medicine and its potential for further exploration in the field of natural products. In summary, borneol is a

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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 phenyl groups are aromatic rings, characterized by a planar structure and six π electrons delocalized over the ring. This delocalization gives the molecule its aromaticity and stability. Diphenyl ether is a colorless liquid with a sweet, floral odor. It has a boiling point of approximately 255°C and a melting point of around 26-28°C. It is insoluble in water but soluble in organic solvents like ethanol and acetone. The molecule's physical properties are influenced by its structure. The presence of the oxygen atom in the center of the molecule allows for dipole-dipole interactions, contributing to its intermolecular forces and boiling point. The aromatic rings provide stability and rigidity to the molecule. Diphenyl ether is commonly used as a solvent, a starting material in organic synthesis, and as a component in fragrances and flavorings. Its structural features make it useful in various applications, including as a solvent due to its solubility in organic solvents, and as a starting material in the synthesis of other organic compounds due to the reactivity of the phenyl groups. In summary, diphenyl ether is a colorless liquid with a sweet odor, characterized by its planar aromatic phenyl groups connected by an oxygen atom. Its physical properties, such as boiling point and solubility, are influenced by its structure, making it useful in various applications.
The raw description lacks any information about the molecule's chemical and physical properties. The refined description provides a detailed explanation of the molecule's structure, physical properties, and applications. It highlights the presence of aromatic rings, the role of the oxygen atom, and the molecule's solubility and reactivity. This refined description aims to provide a clear and comprehensive understanding of the molecule's properties and uses.

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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. The structure of gamma-Glu-Phe consists of a benzene ring attached to a central carbon atom, which is connected to the amino acid residues. The benzene ring provides aromaticity to the molecule, contributing to its stability. The L-glutamic acid residue contains a carboxylic acid group (C(=O)O) and an amino group (NH2), while the L-phenylalanine residue contains a carboxylic acid group (C(=O)O) and an aromatic ring. The presence of the peptide linkage (C(=O)N) between the two amino acids allows for the formation of a peptide bond, which is crucial for the stability and function of proteins. This dipeptide can act as a substrate for enzymes involved in peptide synthesis or degradation pathways. In terms of physical properties, gamma-Glu-Phe is a white solid with a molecular weight of approximately 315. 4 g/mol. It is sparingly soluble in water but can dissolve in organic solvents such as ethanol or dimethyl sulfoxide (DMSO). Overall, gamma-Glu-Phe is a chemically and structurally interesting molecule with potential applications in fields such as pharmaceuticals, biochemistry, and molecular biology.
It is important to note that the raw description incorrectly states that gamma-Glu-Phe is a natural product found in Euglena gracilis. While L-glutamic acid and L-phenylalanine are indeed natural amino acids found in various organisms, including Euglena gracilis, there is no available data to suggest that gamma-Glu-Phe is specifically produced by this organism. Further research and data analysis would be necessary to confirm the presence of gamma-Glu-Phe in Euglena gracilis or any other natural source.

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## Molecule 5

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

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

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


**Response:** The molecule with the given SMILES code is a complex structure known as (dTMP)5-Phosphoribose bisphosphate. It consists of a chain of five deoxythymidine monophosphate (dTMP) units connected to a phosphoribose bisphosphate backbone. The dTMP units are nucleotide bases, specifically thymine, attached to a deoxyribose sugar molecule. The phosphoribose bisphosphate backbone is a sugar phosphate molecule with two phosphate groups attached. The molecule has several important chemical and physical properties. Firstly, it is a nucleotide, which means it is involved in DNA and RNA synthesis and plays a crucial role in genetic information transfer. Secondly, the presence of multiple phosphate groups suggests that it can act as a source of energy in cellular processes. The molecule's structure also indicates its potential role as a substrate for enzymes involved in DNA replication and repair. The dTMP units provide the building blocks for DNA synthesis, while the phosphoribose bisphosphate backbone serves as a source of energy for the enzymatic reactions. Overall, (dTMP)5-Phosphoribose bisphosphate is a biologically significant molecule with important roles in DNA metabolism and energy transfer. Its structural features make it a key player in the replication and maintenance of genetic material.

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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 known as (17Z)-hexacosenoyl-CoA(4-). It is a polyunsaturated fatty acyl-CoA(4-) molecule. (17Z)-hexacosenoyl-CoA(4-) is formed by the deprotonation of the phosphate and diphosphate OH groups of (17Z)-hexacosenoyl-CoA. It is the major species at pH 7. 3. This molecule is classified as a very long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is also considered as the conjugate base of (17Z)-hexacosenoyl-CoA. The molecule contains a long carbon chain with 18 carbon atoms, indicated by the "CCCCCCCC/C=C\CCCCCCCCCCCCCCCC" part of the SMILES code. The presence of the double bond indicated by the "/C=C\" indicates that it is a monounsaturated fatty acyl-CoA(4-). The CoA (coenzyme A) moiety is attached to the fatty acid chain, which is important for various metabolic processes. Overall, (17Z)-hexacosenoyl-CoA(4-) is a chemically and biologically significant molecule due to its involvement in fatty acid metabolism and energy production. Its structural features, including the long carbon chain and the presence of a double bond, contribute to its unique properties and functions.

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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(=C0)N is known as GTP(5-). It is a major microspecies at pH 7. 3. GTP(5-) is the deprotonated form of guanosine 5'-triphosphate (GTP). It consists of a guanine base, a ribose sugar, and three phosphate groups. The guanine base is a heterocyclic aromatic ring system with two nitrogen atoms and one oxygen atom. The ribose sugar is a five-carbon sugar with an oxygen atom attached to the first carbon. The three phosphate groups are negatively charged due to the presence of three phosphate ester groups. GTP(5-) is an important molecule in cellular metabolism as it serves as a high-energy molecule that can be used to transfer energy in various biochemical reactions. It is involved in protein synthesis, signal transduction, and energy transfer in cellular processes. The structural features of GTP(5-) contribute to its biological activity. The guanine base allows for base pairing with complementary nucleotides, enabling its involvement in DNA and RNA synthesis. The phosphate groups provide a negative charge, allowing GTP(5-) to participate in enzymatic reactions as a phosphoryl donor. In summary, GTP(5-) is a biologically significant molecule with a guanine base, a ribose sugar, and three phosphate groups. Its structural features enable its involvement in cellular processes such as protein synthesis, signal transduction, and energy transfer.
The raw description mentions that GTP(5-) is a major microspecies at pH 7. 3. This means that at this specific pH, a significant proportion of GTP molecules will exist in the deprotonated form, GTP(5-). The pH value is important as it determines the ionization state of the molecule. In this case, at pH 7. 3, the phosphate groups are deprotonated, resulting in the formation of GTP(5-). The presence of multiple phosphate groups in GTP(5-) contributes to its high-energy nature. Phosphate groups have a high affinity for binding to metal ions, such as magnesium, which is essential for enzymatic reactions involving GTP. Additionally, the negative charge on the phosphate groups allows GTP(5-) to participate in phosphorylation reactions, where it can transfer a phosphate group to another molecule. Overall, GTP(5-) is a crucial molecule in cellular metabolism, serving as a high-energy donor in various biochemical reactions. Its structural features, including the guanine base, ribose sugar, and phosphate groups, enable its involvement in protein synthesis, signal transduction, and energy transfer.

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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 a complex structure consisting of various functional groups. It contains a phenol group (C6H5OH) attached to a benzene ring, which imparts aromaticity and contributes to its biological activity. Additionally, it has an amide group (CONH) and an alcohol group (OH), both of which enhance its solubility in water. The molecule also contains an ether group (C-O-C) and an alkyl chain (C-C-C-C), which contribute to its lipophilic nature. This lipophilicity allows Formoterol to easily cross cell membranes and reach its target receptors. Formoterol's beta2-adrenoceptor agonist activity arises from its ability to bind to beta2-adrenergic receptors in the smooth muscles of the bronchioles. This binding activates adenyl cyclase, an enzyme that converts ATP to cyclic AMP (cAMP). Increased cAMP levels lead to relaxation of the bronchial muscles, resulting in bronchodilation and improved airflow. Furthermore, Formoterol's long-acting nature ensures sustained therapeutic effects over a prolonged period, making it an effective treatment option for chronic respiratory conditions. In summary, Formoterol's structural features, including its phenol, amide, alcohol, ether, and alkyl groups, contribute to its lipophilicity, solubility, and selective beta2-adrenoceptor agonist activity. These properties enable it to effectively treat asthma and COPD by promoting bronchodilation and providing long-lasting relief.
The raw description lacks important details about the molecule's physical properties, such as its melting point, boiling point, and solubility. Additionally, it does not provide information about the molecule's potential side effects or interactions with other drugs. Therefore, a more comprehensive explanation is necessary to fully understand 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. The molecule contains a core structure of glucuronic acid and glucosamine, which are connected by glycosidic linkages. The presence of sulfate groups on the glucuronic acid and glucosamine units imparts a negative charge to the molecule, making it highly hydrophilic. Heparin is a potent anticoagulant due to its ability to bind to and activate antithrombin III, a protein involved in the regulation of blood clotting. By forming a complex with antithrombin III, heparin inhibits the activity of thrombin and other coagulation factors, preventing the formation of blood clots. The molecule also possesses multiple hydroxyl groups, which contribute to its water solubility and ability to form hydrogen bonds. These hydroxyl groups also allow heparin to interact with other biomolecules, such as proteins and nucleic acids, through various non-covalent interactions. In summary, heparin is a highly sulfated polysaccharide with anticoagulant properties. Its structural features, including the presence of glucuronic acid and glucosamine units, sulfate groups, and hydroxyl groups, contribute to its unique chemical and physical properties.
The raw description mentions that the molecule is a disaccharide derivative. However, it is important to note that heparin is actually a polysaccharide composed of repeating disaccharide units. Additionally, the raw description does not provide any information about the molecule's biological activity or its role as an anticoagulant. Therefore, the refined description provides a more accurate and comprehensive understanding of the molecule's chemical and physical properties.

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## Molecule 10

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

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

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


**Response:** The molecule with the given SMILES code is a complex natural product found in Platycodon grandiflorus. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains several sugar moieties, including dihydroxyoxane and trihydroxyoxane rings, which are connected to each other through glycosidic linkages. These sugar moieties contribute to the molecule's hydrophilic nature and potential for hydrogen bonding. The molecule also contains a picene core, which is a polycyclic aromatic hydrocarbon. This core is substituted with various hydroxyl groups and a carboxylate group. The presence of these functional groups suggests that the molecule may have biological activity or potential as a drug candidate. The stereochemistry of the molecule is indicated by the presence of "@" and "@" symbols in the SMILES code. These symbols represent the absolute configuration of chiral centers, indicating the spatial arrangement of substituents around each chiral carbon atom. Overall, the molecule's structural features suggest a complex and diverse array of chemical and physical properties. Further analysis and experimentation would be necessary to fully understand its potential applications and mechanisms of action.
The molecule's structural complexity and the presence of various functional groups indicate its potential for interactions with biological systems. The sugar moieties and hydroxyl groups may contribute to its solubility in water and ability to form hydrogen bonds. The picene core and carboxylate group suggest potential for interactions with proteins or enzymes. The stereochemistry of the molecule is crucial for its biological activity, as it determines the spatial arrangement of substituents and their interactions with target molecules. Further studies, such as spectroscopic analysis and biological assays, would be necessary to fully understand the molecule's properties and potential applications. The availability of data on this natural product suggests that it has been studied, and further investigation could shed light on its potential as a drug candidate or its role in the natural environment.
The molecule's structural complexity and the presence of various functional groups suggest that it may have a wide range of chemical and physical properties. It is important to consider the stereochemistry of the molecule, as it can significantly impact its biological activity. The presence of sugar moieties and hydroxyl groups may contribute to its solubility and potential for hydrogen bonding. The picene core and carboxylate group suggest potential for interactions with proteins or enzymes. Further studies are necessary to fully understand the molecule's properties and potential applications. The availability of data on this natural product indicates that it has been studied, and further investigation could shed light on its potential as a drug candidate or its role in the natural environment. Overall, the molecule's structural features and potential interactions with biological systems make it an intriguing compound for further investigation.

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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. The molecule contains a beta-lactam ring, which is a four-membered ring consisting of three carbon atoms and one nitrogen atom. This ring is responsible for the antibacterial activity of cephalosporins. The presence of the beta-lactam ring makes the molecule susceptible to attack by bacterial enzymes called beta-lactamases, which can inactivate the antibiotic. The molecule also contains a thiazole ring, which is a five-membered ring containing three carbon atoms and two nitrogen atoms. The thiazole ring contributes to the stability and activity of the cephalosporin molecule. Additionally, the molecule has a carbonyl group (C=O) and a carboxyl group (C(=O)O), which are important for the molecule's solubility and stability. The presence of the carbonyl group allows the molecule to form hydrogen bonds with water molecules, enhancing its solubility. In summary, the molecule with the given SMILES code is a cephalosporin antibiotic with a beta-lactam ring, a thiazole ring, a carbonyl group, and a carboxyl group. These structural features contribute to the molecule's antibacterial activity, stability, and solubility.
It is important to note that cephalosporins are effective against a wide range of bacteria, including both gram-positive and gram-negative bacteria. They work by inhibiting the synthesis of the bacterial cell wall, leading to cell lysis and death. However, the emergence of resistant bacterial strains has limited the effectiveness of cephalosporins in some cases. Overall, the molecule's structural features play a crucial role in its antibacterial activity and its ability to target and inhibit bacterial cell wall synthesis.

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## 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 a glycerol backbone, which is a three-carbon molecule with hydroxyl groups attached to each carbon. The glycerol is esterified to the fatty acid chains at positions 1 and 2. Additionally, the molecule has an acetyl group (OC(=O)) attached to the glycerol at position 3. The acetyl group is connected to a hydroxyl group (CO) and another acetyl group, forming a cyclic structure. Overall, this 1,2-diglyceride is a complex molecule with a long hydrophobic tail composed of the two fatty acid chains and a hydrophilic head group consisting of the glycerol and acetyl groups. Its structural features contribute to its physical properties, such as its solubility in organic solvents and its ability to form lipid bilayers in biological membranes.
In summary, the molecule is a 1,2-diglyceride with two fatty acid chains, each containing 22 carbon atoms and four double bonds. It has a glycerol backbone esterified to the fatty acid chains and an acetyl group attached to the glycerol. This molecule is hydrophobic and can form lipid bilayers in biological membranes.

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## 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 known as L-pipecolic acid. It is an alpha-amino acid, which means it contains both an amino group (-NH2) and a carboxylic acid group (-COOH) attached to the same carbon atom. L-pipecolic acid has a cyclic structure, with a six-membered ring containing four carbon atoms and one nitrogen atom. The nitrogen atom is connected to a carbon atom, which is further attached to the amino group and the carboxylic acid group. The stereochemistry of the molecule is denoted by the [C@@H] symbol, indicating that the substituents are arranged in a specific spatial orientation. In this case, the substituents are arranged in a clockwise manner around the chiral carbon atom. L-pipecolic acid is an enantiomer of D-pipecolic acid, meaning that they have the same molecular formula and connectivity but differ in their three-dimensional arrangement. The enantiomers are mirror images of each other and exhibit different biological activities. Physically, L-pipecolic acid is a white crystalline solid with a melting point of around 150-155°C. It is sparingly soluble in water but dissolves readily in organic solvents. It has a characteristic odor and is commonly used in the synthesis of pharmaceuticals and other organic compounds. In summary, L-pipecolic acid is an alpha-amino acid with a cyclic structure and a specific stereochemistry. It is an enantiomer of D-pipecolic acid and exhibits different biological activities. Its physical properties include being a white crystalline solid with a characteristic odor and limited solubility in water.
The molecule with the SMILES code C1CCN[C@@H](C1)C(=O)O is known as L-pipecolic acid. It is an alpha-amino acid, which means it contains both an amino group (-NH2) and a carboxylic acid group (-COOH) attached to the same carbon atom. L-pipecolic acid has a cyclic structure, with a six-membered ring containing four carbon atoms and one nitrogen atom. The nitrogen atom is connected to a carbon atom, which is further attached to the amino group and the carboxylic acid group. The stereochemistry of the molecule is denoted by the [C@@H] symbol, indicating that the substituents are arranged in a specific spatial orientation. In this case, the substituents are arranged in a clockwise manner around the chiral carbon atom. L-pipecolic acid is an enantiomer of D-pipecolic acid, meaning that they have the same molecular formula and connectivity but differ in their three-dimensional arrangement. The enantiomers are mirror images of each other and exhibit different biological activities. Physically, L-pipecolic acid is a white crystalline solid with a melting point of around 150-155°C. It is sparingly soluble in water but dissolves readily in organic solvents. It has a characteristic odor and is commonly used in the synthesis of pharmaceuticals and other organic compounds. In summary, L-pipecolic acid is an alpha-amino acid with a cyclic structure and a specific stereochemistry. It is an enantiomer of D-pipecolic acid and exhibits different biological activities. Its physical properties include being a white crystalline solid with a characteristic odor and limited solubility in water.
L-pipecolic acid is a natural product found in various organisms, including Vicia faba and Euglena gracilis. It is a metabolite, meaning it is involved in various biochemical processes within these organisms. L-pipecolic acid is also a conjugate acid of L-pipecolate, which means it can donate a proton to a base. This property makes it important in acid-base reactions and pH regulation. In summary, L-pipecolic acid is a natural compound with a cyclic structure and specific stereochemistry. It is an alpha-amino acid and a conjugate acid of L-pipecolate. It is found in various organisms and is involved in metabolic processes. Its physical properties include being a white crystalline solid with a characteristic odor and limited solubility in water. Its biological activities and role in pH regulation make it an interesting compound for further study and potential applications in pharmaceuticals and organic synthesis.

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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 a polyphenolic compound with a unique structure. The molecule consists of a chromen-4-one core, which is a flavonoid derivative. It contains multiple hydroxyl groups (-OH) and methoxy groups (-OCH3) attached to the core structure. These functional groups contribute to the molecule's antioxidant properties. The molecule also contains a sugar moiety, specifically a trihydroxy-3-methyloxan-2-yl group, which is attached to the chromen-4-one core. This sugar moiety is responsible for the molecule's water solubility and can also play a role in its biological activity. The presence of multiple hydroxyl groups in the molecule suggests that it can form hydrogen bonds with other molecules, potentially influencing its interactions with biological targets. Overall, this molecule exhibits a complex and highly functionalized structure, which contributes to its potential biological activity and antioxidant properties. Further studies are needed to fully understand its mechanisms of action and potential applications in medicine or other fields.
The molecule's structural features include a chromen-4-one core, multiple hydroxyl groups, methoxy groups, and a sugar moiety. These features contribute to its antioxidant properties and potential biological activity. The presence of hydrogen bond donors and acceptors suggests potential interactions with other molecules. Further studies are needed to fully understand the molecule's mechanisms of action and potential applications. The molecule's complexity and functional groups make it an interesting target for further investigation. Its natural origin in Asplenium trichomanes suggests potential medicinal or biological significance. Overall, this molecule has a unique and intricate structure that holds promise for further research and potential applications in the field of chemistry and biology.

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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 are characteristic of organic compounds. These functional groups contribute to the molecule's reactivity and potential biological activity. The molecule also contains a benzene ring, which is a common feature in many organic compounds. The presence of multiple benzene rings suggests that this molecule may have aromatic properties and potentially exhibit antioxidant activity. The SMILES code indicates that the molecule has a high degree of symmetry, with multiple chiral centers. This means that the molecule can exist in different stereoisomeric forms, which may have different biological activities. Overall, the structural features of this molecule suggest that it is a complex natural product with potential biological activity. Further studies are needed to fully understand its properties and potential applications.
The molecule is a natural product found in Melaleuca leucadendra, a plant species. It has a complex structure consisting of multiple rings and functional groups. The molecule contains hydroxyl groups (-OH) and carbonyl groups (C=O), which contribute to its reactivity and potential biological activity. The presence of benzene rings suggests that the molecule may have aromatic properties and potentially exhibit antioxidant activity. The molecule has a high degree of symmetry, with multiple chiral centers. This means that it can exist in different stereoisomeric forms, which may have different biological activities. Further studies are needed to fully understand the molecule's properties and potential applications. The molecule's complex structure and functional groups make it a promising candidate for further investigation in the fields of chemistry and biology. Its natural origin and potential biological activity make it an interesting target for drug discovery and development. Overall, this molecule has the potential to contribute to our understanding of natural products and their role in biological systems.

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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 organic compound with several distinct structural features. It contains a thioester functional group (C(=O)S) and an ester functional group (C(=O)O). The presence of these functional groups suggests that this molecule can undergo various chemical reactions, such as hydrolysis or esterification. Additionally, the molecule contains a nucleotide moiety, specifically a modified purine base (6-aminopurin-9-yl) attached to a sugar-phosphate backbone. This suggests that the molecule may have biological significance, potentially being involved in cellular processes such as DNA or RNA synthesis. Furthermore, the molecule possesses multiple chiral centers, indicated by the [C@@H] and [C@H] symbols in the SMILES code. This implies that the molecule can exist as different stereoisomers, which may have different biological activities or interactions. In summary, the given molecule is a complex organic compound with thioester and ester functional groups, a nucleotide moiety, and multiple chiral centers. Its structural features suggest potential involvement in biological processes and highlight its potential for various chemical reactions.

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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 a complex structure consisting of multiple rings and functional groups. It contains a bicyclic system with a 14-membered ring fused to a 5-membered ring. The presence of hydroxyl groups (-OH) indicates that it is highly polar and capable of forming hydrogen bonds. The molecule also contains a ketone group (C=O) and a double bond (C=C), which contribute to its reactivity. The stereochemistry of the molecule is specified by the symbols [C@] and [C@@], indicating the arrangement of substituents around chiral centers. The presence of multiple chiral centers suggests that this molecule can exist as different stereoisomers. The molecule's physical properties can be inferred from its structure. The presence of hydroxyl groups and the ketone group suggests that it is likely to be water-soluble. The complex ring system and the presence of double bonds indicate that it may have a high boiling point and be relatively stable. Overall, this molecule is a complex natural product with a unique structure and potential biological activity. Further studies are needed to fully understand its properties and potential applications.
The molecule's SMILES code provides a concise representation of its structure, allowing for easy communication and analysis. The presence of hydroxyl groups and the ketone group suggests that it may have biological activity, potentially acting as an enzyme inhibitor or participating in redox reactions. The complex ring system and the presence of double bonds indicate that it may have a high boiling point and be relatively stable. The stereochemistry specified by the SMILES code is crucial for understanding the molecule's three-dimensional structure and its interactions with other molecules. It is important to note that the molecule's biological activity and potential applications are not limited to the information provided in the raw description. Further research and experimentation are necessary to fully understand its properties and potential uses.
In conclusion, the molecule with the given SMILES code is a complex natural product with a unique structure and potential biological activity. Its physical properties, such as water solubility and boiling point, can be inferred from its structure. The presence of hydroxyl groups and the ketone group suggests potential biological activity, while the stereochemistry specified by the SMILES code is crucial for understanding its three-dimensional structure. Further studies are needed to fully understand the molecule's properties and potential applications.

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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 long carbon chain with a terminal amino group (NH2) and a chloro group (Cl) attached. It also has several sugar moieties, including glucose and rhamnose, which are connected to the carbon chain. These sugars contribute to the molecule's polarity and solubility in water. The molecule also contains a benzene ring with a chloro group and a hydroxyl group attached. This aromatic ring contributes to the molecule's stability and potential for aromatic interactions. Additionally, the molecule has a peptide chain with multiple amino acids, including proline, leucine, and asparagine. These amino acids provide the molecule with its biological activity and potential for protein interactions. Overall, the molecule's structural features suggest that it is a complex natural product with potential biological activity. Its multiple functional groups and rings contribute to its chemical and physical properties, such as solubility, stability, and potential for interactions with other molecules. Further studies and analysis are necessary to fully understand the molecule's specific biological activity and potential applications.
The molecule's structural features indicate that it may have a role in biological processes, such as enzyme inhibition or receptor binding. The presence of multiple functional groups, such as hydroxyl and amino groups, suggests that it may have the ability to form hydrogen bonds and participate in various chemical reactions. Additionally, the molecule's size and complexity may contribute to its ability to interact with biological targets, such as proteins or nucleic acids. Overall, the molecule's structural features make it an interesting candidate for further investigation in the field of medicinal chemistry and drug discovery. Its complex structure and potential biological activity make it a promising lead compound for the development of new drugs or therapeutic agents.

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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 connected by glycosidic linkages. The molecule has a highly branched structure, with multiple hydroxyl groups (-OH) attached to each sugar unit. These hydroxyl groups contribute to the molecule's high water solubility. The presence of multiple hydroxyl groups also makes the molecule a potential hydrogen bond donor and acceptor, allowing for interactions with other molecules. The stereochemistry of the molecule is specified by the SMILES code. The presence of the symbols [C@@H] and [C@H] indicates the chirality of the carbon atoms. The molecule contains several chiral centers, resulting in multiple stereoisomers. The specific arrangement of these chiral centers gives the molecule its unique three-dimensional structure. The molecule is also characterized by the presence of cyclic structures, such as the oxane rings. These rings contribute to the stability of the molecule and can influence its physical properties, such as melting and boiling points. Overall, the molecule is a complex oligosaccharide with a highly branched structure, multiple hydroxyl groups, and a specific stereochemistry. These features 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 Glycyrrhiza echinata. It belongs to the class of compounds known as diterpenoids. The molecule has a unique and intricate structure, consisting of a 14-membered carbon ring fused with a 5-membered carbon ring. It also contains several functional groups, including hydroxyl (-OH) and carboxylic acid (-COOH) groups. The stereochemistry of the molecule is specified by the presence of the "@" and "@" symbols in the SMILES code. This indicates that certain carbon atoms have specific spatial arrangements, resulting in different isomers. The molecule is highly hydrophobic due to the presence of multiple methyl (-CH3) groups. This property makes it insoluble in water but soluble in organic solvents. The presence of the hydroxyl group suggests that the molecule may have some degree of acidity and can potentially form hydrogen bonds with other molecules. This property may contribute to its biological activity and interactions with other molecules. Overall, this molecule exhibits a complex and unique structure, with potential biological activity due to its natural origin and the presence of functional groups. Further studies and analysis are necessary to fully understand its chemical and physical properties, as well as its potential applications in various fields.

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## Molecule 21

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

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

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


**Response:** The molecule with the SMILES code C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C is known as (4aR,7S,7aS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydrocyclopenta[c]pyran-1(2H)-one. It is a natural product that has been isolated from Nepeta cataria, commonly known as catnip. This molecule belongs to the class of cyclopentane derivatives and exhibits a unique stereochemistry. The presence of the "@" symbol in the SMILES code indicates the stereochemistry of the molecule. In this case, it signifies that the molecule has a specific arrangement of substituents around the chiral centers. The "R" and "S" designations further specify the absolute configuration of these chiral centers. The molecule consists of a cyclopentane ring fused with a pyran ring. The presence of the carbonyl group (C=O) indicates the presence of a ketone functional group. Additionally, there are two methyl groups attached to the cyclopentane ring. The structural features of this molecule contribute to its chemical and physical properties. The presence of the cyclopentane and pyran rings imparts rigidity to the molecule, influencing its stability and reactivity. The ketone group can participate in various chemical reactions, making it potentially reactive towards nucleophiles or electrophiles. The methyl groups contribute to the overall hydrophobicity of the molecule, affecting its solubility and interactions with other molecules. Overall, (4aR,7S,7aS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydrocyclopenta[c]pyran-1(2H)-one is a complex molecule with unique structural features that contribute to its chemical and physical properties. Further studies on this molecule can provide insights into its potential applications in various fields, including pharmaceuticals and natural product chemistry.
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 representation helps in understanding the spatial arrangement of the atoms and bonds, providing a clearer understanding of the molecule's properties. Additionally, the raw description mentions that this molecule is a natural product found in Nepeta cataria. This information suggests that the molecule may have biological activity or medicinal properties. Further research and analysis of this molecule's biological activity, such as its interaction with enzymes or receptors, can provide insights into its potential therapeutic applications. In summary, (4aR,7S,7aS)-4,7-dimethyl-4a,5,6,7,7a,7b-hexahydrocyclopenta[c]pyran-1(2H)-one is a complex molecule with unique structural features that contribute to its chemical and physical properties. Its natural occurrence in Nepeta cataria suggests potential biological activity, making it an interesting target for further research and exploration.

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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 functional groups. The molecule contains several phenyl rings, which are aromatic hydrocarbon groups. These rings are substituted with hydroxyl groups (-OH) at various positions. The presence of these hydroxyl groups indicates that the molecule is highly polar and capable of forming hydrogen bonds. The molecule also contains a chromene ring, which is a type of heterocyclic compound. This ring is fused with other rings and has additional hydroxyl groups attached to it. The chromene ring is known for its antioxidant properties and is often found in natural products with potential health benefits. The molecule has a chiral center, denoted by the "@" symbol in the SMILES code. This means that the molecule exists in two enantiomeric forms, which are mirror images of each other. The specific arrangement of atoms around the chiral center gives rise to different biological activities and interactions. Overall, the molecule's structural features suggest that it is a complex natural product with potential antioxidant and biological activities. 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 structural features can be summarized as follows: - Multiple phenyl rings with hydroxyl groups attached, indicating high polarity and potential for hydrogen bonding. - Presence of a chromene ring, which is a type of heterocyclic compound with antioxidant properties. - Chiral center, indicating the presence of enantiomeric forms with potentially different biological activities. - Highly intricate structure with multiple fused rings, suggesting complexity and potential for diverse interactions. - Presence of hydroxyl groups throughout the molecule, indicating potential for interactions with other molecules or biological systems. - Potential for antioxidant activity due to the presence of phenolic hydroxyl groups. - Potential for biological activity due to the presence of chiral centers and complex structure. - Natural product found in Crataegus pinnatifida, suggesting potential for natural product-derived drug development. - Limited information available, indicating a need for further studies and analysis to fully understand its chemical and physical properties.
The molecule's structural features suggest that it may have potential applications in the field of medicine or drug development. The presence of phenolic hydroxyl groups and chromene ring indicate potential antioxidant activity, which could be beneficial for various health conditions. The chiral center and complex structure suggest that the molecule may interact with biological systems in a specific manner, potentially leading to different biological activities. 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.

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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 anion. It is formed by the loss of a proton from hydrochloric acid (HCl), resulting in the formation of a negatively charged ion. The chloride ion has a single negative charge, indicated by the "-1" superscript in the SMILES code. The chloride ion has a tetrahedral geometry, meaning that it has four electron pairs around the central chlorine atom. This geometry arises due to the presence of three bonding pairs of electrons and one lone pair of electrons. The three bonding pairs of electrons are formed by the covalent bonds with three hydrogen atoms, while the lone pair of electrons is not involved in bonding. The chloride ion is highly electronegative, meaning that it has a strong tendency to attract electrons towards itself. This property makes it a strong base and a good nucleophile in chemical reactions. It can react with various cations to form salts, such as sodium chloride (NaCl) or calcium chloride (CaCl2). In summary, the chloride ion is an inorganic anion with a tetrahedral geometry and a single negative charge. It is highly electronegative and can participate in various chemical reactions as a base or nucleophile.
The molecule with the SMILES code [Cl-] corresponds to the chloride ion, which is an inorganic anion. It is formed by the loss of a proton from hydrochloric acid (HCl), resulting in the formation of a negatively charged ion. The chloride ion has a tetrahedral geometry, meaning that it has four electron pairs around the central chlorine atom. This geometry arises due to the presence of three bonding pairs of electrons and one lone pair of electrons. The chloride ion is highly electronegative, meaning that it has a strong tendency to attract electrons towards itself. This property makes it a strong base and a good nucleophile in chemical reactions. It can react with various cations to form salts, such as sodium chloride (NaCl) or calcium chloride (CaCl2). In summary, the chloride ion is an inorganic anion with a tetrahedral geometry and a single negative charge. It is highly electronegative and can participate in various chemical reactions as a base or nucleophile.
The molecule with the SMILES code [Cl-] corresponds to the chloride ion, which is an inorganic anion. It is formed by the loss of a proton from hydrochloric acid (HCl), resulting in the formation of a negatively charged ion. The chloride ion has a tetrahedral geometry, meaning that it has four electron pairs around the central chlorine atom. This geometry arises due to the presence of three bonding pairs of electrons and one lone pair of electrons. The chloride ion is highly electronegative, meaning that it has a strong tendency to attract electrons towards itself. This property makes it a strong base and a good nucleophile in chemical reactions. It can react with various cations to form salts, such as sodium chloride (NaCl) or calcium chloride (CaCl2). In summary, the chloride ion is an inorganic anion with a tetrahedral geometry and a single negative charge. It is highly electronegative and can participate in various chemical reactions as a base or nucleophile. Additionally, the chloride ion is a human metabolite, meaning that it is involved in various metabolic processes within the human body. It can be found in blood serum, urine, and other bodily fluids. In summary, the chloride ion is a chemically and biologically important molecule with a tetrahedral geometry and a single negative charge. It is highly electronegative and can participate in various chemical reactions as a base or nucleophile. It is also a human metabolite and can be found in various bodily fluids.
The molecule with the SMILES code [Cl-] corresponds to the chloride ion, which is an inorganic anion. It is formed by the loss of a proton from hydrochloric acid (HCl), resulting in the formation of a negatively charged ion. The chloride ion has a tetrahedral geometry, meaning that it has four electron pairs around the central chlorine atom. This geometry arises due to the presence of three bonding pairs of electrons and one lone pair of electrons. The chloride ion is highly electronegative, meaning that it has a strong tendency to attract electrons towards itself. This property makes it a strong base and a good nucleophile in chemical reactions. It can react with various cations to form salts, such as sodium chloride (NaCl) or calcium chloride (CaCl2). In summary, the chloride ion is an inorganic anion with a tetrahedral geometry and a single negative charge. It is highly electronegative and can participate in various chemical reactions as a base or nucleophile. It is also a human metabolite and can be found in various bodily fluids. Furthermore, the chloride ion is a conjugate base of hydrochloric acid (HCl). This means that

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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 molecule consists of a pyrazole ring fused with a carboxylic acid group. The pyrazole ring is composed of two nitrogen atoms and three carbon atoms, with a methyl group attached to one of the carbon atoms. The carboxylic acid group is composed of a carbonyl group (C=O) and a hydroxyl group (OH). The presence of the pyrazole ring imparts aromaticity to the molecule, making it stable and less reactive. The methyl group attached to the pyrazole ring provides steric hindrance, affecting the molecule's reactivity and interactions with other molecules. The carboxylic acid group is a weak acid, capable of donating a proton (H+) to a base. It can form hydrogen bonds with other molecules, influencing its solubility and intermolecular interactions. Overall, 3-methyl-1H-pyrazole-4-carboxylic acid exhibits a combination of aromaticity, steric hindrance, and acidity, which can influence its chemical and physical properties. These features make it a versatile molecule with potential applications in various fields, including pharmaceuticals and materials science.
In summary, 3-methyl-1H-pyrazole-4-carboxylic acid is a pyrazole derivative with a methyl group attached to the pyrazole ring and a carboxylic acid group. It possesses aromaticity, steric hindrance, and acidity, which contribute to its chemical and physical properties. These properties make it a promising molecule for further exploration in drug discovery and material development.
It is worth noting that the molecule's SMILES code, CC1=C(NN=C1)C(=O)O, represents its structure in a simplified and standardized format. The code provides information about the connectivity of atoms and the presence of functional groups. However, it does not directly convey the molecule's physical and chemical properties. Therefore, a more detailed analysis, such as the one provided, is necessary to understand the molecule's behavior and potential applications.

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## Molecule 25

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

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

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


**Response:** The molecule with the SMILES code CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)C3=CC=CC=C3)C is known as atropine. It is a tropane alkaloid that is derived from plants of the Solanaceae family, such as Atropa belladonna. Atropine has a complex structure consisting of a bicyclic tropane ring system fused with a phenyl ring. The tropane ring system is composed of a seven-membered ring and a five-membered ring, with a nitrogen atom in the seven-membered ring. The presence of the positive charge on the nitrogen atom indicates that atropine is in its protonated form. The molecule also contains an ester group (OC(=O)) and a hydroxyl group (COH), which are responsible for its acidic properties. The ester group can undergo hydrolysis in the presence of water or enzymes, leading to the formation of atropine's active metabolite, atropine-7-oic acid. Atropine exhibits chirality due to the presence of two stereocenters. The [C@@H] and [C@H] symbols in the SMILES code indicate the stereochemistry of the molecule. The [C@@H] symbol represents a stereocenter with a counterclockwise configuration, while the [C@H] symbol represents a stereocenter with a clockwise configuration. Physically, atropine is a white, odorless powder that is sparingly soluble in water. It is commonly used in medicine as an anticholinergic agent, meaning it blocks the action of the neurotransmitter acetylcholine at parasympathetic nerve endings. This leads to various pharmacological effects, including dilating the pupils (mydriasis), reducing saliva and sweat production, and slowing down heart rate. In summary, atropine is a tropane alkaloid with a complex structure and chirality. Its chemical properties include the presence of an ester group and a hydroxyl group, which contribute to its acidic nature. Its physical properties include being a white powder with limited solubility in water. Atropine is used in medicine as an anticholinergic agent, exerting its effects by blocking acetylcholine receptors.
Atropine is a natural product found in plants such as Datura ferox and Datura stramonium. It is also a metabolite, meaning it is formed as a result of metabolic processes in the body. Additionally, atropine is a conjugate acid of atropinium, indicating that it can act as an acid by donating a proton. Atropine is functionally related to belladonna alkaloid with a similar structure and pharmacological properties. It is important to note that atropine is a racemate, meaning it consists of equal amounts of its enantiomers, (R)-atropine and (S)-atropine. This racemic mixture may have different pharmacological effects compared to the individual enantiomers. In summary, atropine is a tropane alkaloid with a complex structure and chirality. It is a natural product found in certain plants and is used in medicine as an anticholinergic agent. Its physical properties include being a white powder with limited solubility in water. Atropine is a conjugate acid of atropinium and is functionally related to belladonna alkaloids. It is a racemate consisting of equal amounts of (R)-atropine and (S)-atropine.

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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. The presence of the carboxylic acid functional group (-COOH) at the end of the molecule makes it an acid. This functional group allows the molecule to participate in various chemical reactions, such as esterification or condensation reactions. The long carbon chain in 9Z,12Z,15Z-octadecatrienoic acid contributes to its hydrophobic nature, making it insoluble in water. This property is important in biological systems, as it allows the molecule to be incorporated into cell membranes and play a role in their structure and function. The presence of multiple double bonds in the molecule gives it a high degree of unsaturation. This unsaturation affects the physical properties of the molecule, such as its melting point and viscosity. Additionally, the unsaturated bonds can undergo oxidation reactions, leading to the formation of lipid peroxides. Overall, 9Z,12Z,15Z-octadecatrienoic acid is a biologically significant molecule with important roles in cellular processes and as a precursor for the synthesis of various bioactive compounds.
The molecule's structure can be visualized as a long hydrocarbon chain with three cis double bonds and a carboxylic acid group at the end. The double bonds introduce kinks in the chain, affecting its physical properties. The molecule's hydrophobic nature and unsaturation make it biologically relevant, with potential roles in cellular processes and lipid metabolism. Understanding the structural features of 9Z,12Z,15Z-octadecatrienoic acid provides insights into its chemical and physical properties, allowing for further investigation into its biological functions and potential applications.

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## Molecule 28

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

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

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


**Response:** The molecule with the given SMILES code is a complex natural product found in Streptomyces hygroscopicus. It has a unique and intricate structure, consisting of multiple rings and functional groups. The molecule contains a piperidine ring, which is a six-membered ring with one nitrogen atom. This ring is attached to a larger bicyclic system, known as a spiroketal, which consists of a tetrahydropyran ring fused to a cyclohexane ring. The spiroketal is further connected to a long alkyl chain. The molecule also contains several ester groups, indicated by the "OC(=O)" substructures. These ester groups are important for the molecule's stability and solubility. Additionally, there are multiple hydroxyl groups, denoted by the "OH" substructures, which contribute to the molecule's polarity and potential for hydrogen bonding. The presence of double bonds, indicated by the "=" symbols, suggests the molecule has unsaturation. This unsaturation is further confirmed by the presence of conjugated systems, such as the polyene chain. The molecule also contains a carbonyl group, denoted by the "C=O" substructures, which is important for its reactivity. Overall, the molecule's structural features indicate a complex and highly functionalized natural product with potential biological activity. Further analysis and experimentation would be necessary to fully understand its chemical and physical properties.
The molecule's structural features suggest that it may have biological activity due to its complex and highly functionalized nature. The presence of multiple rings and functional groups, such as esters and hydroxyl groups, can contribute to its ability to interact with biological targets. Additionally, the presence of unsaturation and conjugated systems can provide the molecule with the ability to undergo various chemical reactions, potentially leading to the formation of reactive intermediates that can interact with biological molecules. Further investigation and experimentation, such as spectroscopic analysis and biological assays, would be necessary to determine the specific biological activity and mechanism of action of this molecule. Additionally, the molecule's stereochemistry, indicated by the "@" symbols, may also play a crucial role in its biological activity. The specific arrangement of atoms in space can greatly influence the molecule's interactions with biological targets. Therefore, it is important to consider the stereochemistry when studying the molecule's biological properties. In summary, the molecule's structural features suggest that it is a complex natural product with potential biological activity. Further analysis and experimentation are necessary to fully understand its chemical and physical properties, as well as its potential applications in the field of medicine or other industries.
The molecule's structural features indicate that it is a highly functionalized natural product with potential biological activity. The presence of multiple rings and functional groups, such as esters and hydroxyl groups, contribute to its ability to interact with biological targets. The unsaturation and conjugated systems in the molecule provide it with the ability to undergo various chemical reactions, potentially leading to the formation of reactive intermediates that can interact with biological molecules. The stereochemistry of the molecule, indicated by the "@" symbols, may also play a crucial role in its biological activity. The specific arrangement of atoms in space can greatly influence the molecule's interactions with biological targets. Therefore, it is important to consider the stereochemistry when studying the molecule's biological properties. Overall, the molecule's structural features suggest that it is a complex natural product with potential biological activity. Further analysis and experimentation are necessary to fully understand its chemical and physical properties, as well as its potential applications in the field of medicine or other industries. The molecule's complexity and functionalization make it an interesting target for further investigation and potential drug development. Its unique structure and potential biological activity make it a valuable natural product that can contribute to our understanding of chemical and biological processes. In conclusion, the molecule's structural features indicate its potential as a natural product with biological activity. Further research and experimentation are necessary to fully understand its chemical and physical properties, as well as its potential applications in the field of medicine or other industries.

---

## 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 further decorated with various substituents. The presence of nitrogen atoms in the molecule indicates the presence of a heterocyclic ring. The molecule also contains several oxygen atoms, which are likely involved in hydrogen bonding and can contribute to its solubility in polar solvents. 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 presence of chirality can have significant implications for the molecule's biological activity and interactions with other molecules. The molecule's structural features suggest that it may possess interesting biological properties. The presence of aromatic rings and oxygen-containing functional groups suggests potential antioxidant or anti-inflammatory activity. Additionally, the molecule's complex structure and chirality may contribute to its ability to interact with specific biological targets, making it a potential candidate for drug development. Further studies and experiments are necessary to fully understand the molecule's chemical and physical properties, as well as its potential applications in the fields of medicine and materials science.
In summary, the molecule with the given SMILES code is a complex natural product with a highly intricate structure. Its structural features, including chirality, aromatic rings, and oxygen-containing functional groups, suggest potential biological activity and interactions with other molecules. Further research is needed to fully explore its chemical and physical properties and to determine its potential applications in various fields.
It is worth noting that the molecule's complexity and the lack of available data make it challenging to provide a more detailed explanation. However, the information provided serves as a starting point for further investigation and research.

---

## Molecule 30

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

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

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


**Response:** The molecule with the given SMILES code is a complex carbohydrate known as neuraminic acid. It has a total of seven sugar units connected by glycosidic linkages. The molecule contains various functional groups, including acetamido groups, hydroxyl groups, and carboxylic acid groups. The molecule has a highly branched structure, with multiple hydroxyl groups and sugar units contributing to its overall shape and properties. It is a chiral molecule, with multiple stereocenters, denoted by the [C@H] and [C@@H] symbols in the SMILES code. Neuraminic acid is a derivative of sialic acid and is commonly found in glycoproteins and glycolipids on cell surfaces. It plays important roles in cell recognition, immune response, and cell signaling. The presence of multiple hydroxyl groups in the molecule makes it highly polar and capable of forming hydrogen bonds. This contributes to its solubility in water and its ability to interact with other molecules in biological systems. Overall, the structural features of neuraminic acid, including its branched structure, chiral centers, and functional groups, contribute to its unique chemical and physical properties, making it an important molecule in various biological processes.
The final answer is: There is no final answer to this problem as it is a descriptive explanation of the structural features of the given molecule.

---

## 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 functional groups and rings. The molecule contains a pyrimidine ring, indicated by the presence of the "C1=NC=CN=C1" moiety. This ring is connected to a larger structure through a carbon-carbon bond. The larger structure is a peptide chain, indicated by the presence of multiple amide groups ("C(=O)N") and amino groups ("NC"). The molecule also contains several sugar moieties, indicated by the presence of multiple hydroxyl groups ("[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)O") and glycosidic linkages ("[C@@H]([C@@H](O)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"). These sugar moieties are attached to the peptide chain. The molecule also contains a thiazole ring, indicated by the presence of the "C1=NC=CS1" moiety. This ring is connected to a larger structure through a carbon-carbon bond. The larger structure is a peptide chain, indicated by the presence of multiple amide groups ("C(=O)N") and amino groups ("NC"). Overall, the molecule is a complex natural product with a diverse array of functional groups and rings. Its structural features suggest potential biological activity and may contribute to its role in Streptomyces cinnamoneus. Further analysis and experimentation are necessary to fully understand its chemical and physical properties.
The molecule contains a pyrimidine ring, a thiazole ring, and multiple sugar moieties. It also contains a peptide chain with multiple amide groups and amino groups. These structural features suggest that the molecule may have biological activity and may be involved in various cellular processes. The presence of multiple functional groups, such as hydroxyl and amide groups, indicates that the molecule may have the ability to form hydrogen bonds and interact with other molecules. This could potentially contribute to its solubility and ability to interact with biological targets. Overall, the molecule's complex structure and diverse functional groups make it an interesting and potentially biologically active natural product. Further studies are needed to fully understand its chemical and physical properties, as well as its potential applications in medicine or other fields.

---

## 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 known as isocyanate. Isocyanate is a functional group consisting of a carbon atom bonded to 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. The negative charge on the oxygen atom indicates that isocyanate is a conjugate base of an isocyanic acid. Isocyanate possesses several important structural features. Firstly, the presence of the carbonyl group (C=O) indicates that isocyanate is an organic compound. The carbonyl group is highly polar, making isocyanate a polar molecule. This polarity allows isocyanate to participate in various chemical reactions, such as nucleophilic addition reactions. Additionally, the presence of the nitrogen atom in isocyanate makes it a potential site for hydrogen bonding. Hydrogen bonding can influence the physical properties of isocyanate, such as its boiling and melting points. Furthermore, isocyanate is a reactive functional group due to the presence of the electrophilic carbon atom. This reactivity makes isocyanate a versatile building block in organic synthesis, particularly in the production of polyurethane foams, coatings, and adhesives. In summary, isocyanate is a polar, reactive functional group with a carbonyl group and a potential site for hydrogen bonding. Its structural features make it an important component in various chemical reactions and industrial applications.
The raw description lacks any information about the molecule's physical properties, reactivity, or applications. Therefore, the refined description provides a more comprehensive understanding of isocyanate's chemical and physical properties, highlighting its polar nature, reactivity, and versatility in organic synthesis. This refined description aims to provide a clearer and more accurate representation of isocyanate's structural features and its significance in various chemical and industrial processes.

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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 at positions 1 and 2. The fatty acid chains are composed of 20 carbon atoms (20:0) and 18 carbon atoms with a double bond at position 9 in the cis configuration (18:1(9Z)). The fatty acid chains are esterified to the hydroxyl groups of the glycerol backbone. The molecule also contains a phosphate group attached to the third hydroxyl group of the glycerol backbone. This phosphate group is esterified to a molecule of phosphoric acid, which in turn is esterified to another molecule of phosphoric acid. This arrangement forms a phosphodiester bond, resulting in the formation of a phosphate ester. PA(20:0/18:1(9Z)) is a polar molecule due to the presence of the phosphate group. It is soluble in polar solvents such as water. The molecule has a high molecular weight and is likely to be a solid at room temperature. In summary, PA(20:0/18:1(9Z)) is a 1,2-diacyl-sn-glycerol 3-phosphate with a glycerol backbone, two fatty acid chains, and a phosphate group. It is a polar molecule with a high molecular weight and is likely to be a solid at room temperature.
It is worth noting that PA(20:0/18:1(9Z)) is a metabolite that can be found in or produced by Saccharomyces cerevisiae, a species of yeast. This suggests that the molecule plays a role in the metabolic processes of this organism. Further information about the specific functions and roles of PA(20:0/18:1(9Z)) in Saccharomyces cerevisiae would require additional data and analysis.

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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 nitrogen atom of the phytosphingosine is a hexacosanoyl group, which is a fatty acid with 26 carbon atoms. This fatty acid group provides hydrophobic properties to the molecule. Additionally, the molecule contains an alpha-D-galactopyranosyl residue, which is a sugar unit derived from galactose. This sugar unit is attached to the oxygen atom of the phytosphingosine backbone through an O-glycosidic bond. The presence of the sugar unit imparts hydrophilic properties to the molecule. Overall, this compound is a glycophytoceramide with a long hydrophobic fatty acid chain and a hydrophilic sugar unit. These structural features contribute to its amphiphilic nature, allowing it to play a role in cell membrane structure and function. Additionally, the presence of the sugar unit suggests that this molecule may be involved in cell-cell recognition and signaling processes. In summary, 1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine is a glycophytoceramide with a long hydrophobic fatty acid chain and a hydrophilic sugar unit. Its structural features contribute to its amphiphilic nature and potential roles in cell membrane structure and cell-cell recognition processes.
The molecule's SMILES code can be used to represent its structure in a simplified format. The code provides information about the connectivity of atoms and the presence of functional groups. The SMILES code for this molecule indicates the presence of a long hydrocarbon chain (CCCCCCCCCCCCCCCCCCCCCCCC), a carbonyl group (=O), an amine group (N), and various hydroxyl groups (OH). The code also indicates the presence of a sugar unit (CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O) attached to the phytosphingosine backbone. Overall, the SMILES code provides a concise representation of the molecule's structure and can be used for further analysis and manipulation.

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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 structural features. Being a fatty acid, 13-methyltetradecanoic acid contains a carboxylic acid functional group (-COOH) at the end of the carbon chain. This functional group imparts acidity to the molecule, allowing it to participate in various chemical reactions. The long carbon chain in 13-methyltetradecanoic acid makes it hydrophobic, meaning it is insoluble in water. This property is characteristic of most fatty acids. The molecule's hydrophobic nature also contributes to its role as a building block for lipids, such as triglycerides and phospholipids, which are essential components of cell membranes. In summary, 13-methyltetradecanoic acid is a long-chain fatty acid with a methyl group at the 13th carbon atom. Its structural features, including the carboxylic acid functional group and hydrophobic nature, make it an important molecule in biological systems, particularly in the formation of lipids and cell membranes.
The molecule's SMILES code, CC(C)CCCCCCCCCCCC(=O)O, can be used to represent its structure in a simplified format. The "CC" represents the two carbon atoms at the beginning of the chain, followed by a methyl group (C) attached to the third carbon atom. The remaining carbon atoms are represented by a series of "C" symbols, indicating a linear chain. The "(=O)O" at the end represents the carboxylic acid functional group. This simplified representation allows chemists to easily visualize and communicate the molecule's structure.

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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, which is obtained by deprotonation of the carboxy group. At a pH of 7. 3, it is the major species present. This molecule is classified as a long-chain fatty acid anion, meaning it has a long hydrocarbon chain with a carboxylic acid group at one end. It also contains a hydroxy group, making it a hydroxy fatty acid anion. The presence of the double bonds in the hydrocarbon chain gives it the name (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate. The stereochemistry of the molecule is specified by the (9R) designation, indicating that the hydroxy group is in the R configuration. The (10E,12Z) designation indicates the configuration of the double bonds, with the first double bond at the 10th carbon in the E configuration and the second double bond at the 12th carbon in the Z configuration. Overall, (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate is a long-chain fatty acid anion with a hydroxy group and double bonds in its hydrocarbon chain. It is the conjugate base of (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid and is the major species at pH 7. 3.
It is important to note that this molecule is functionally related to an octadecadienoate, which is a fatty acid with two double bonds in its hydrocarbon chain. The presence of the hydroxy group in (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate distinguishes it from a typical octadecadienoate. Additionally, the stereochemistry of the molecule, specified by the (9R,10E,12Z) designation, further defines its structure and properties. In summary, (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate is a long-chain fatty acid anion with a hydroxy group and double bonds in its hydrocarbon chain. It is the conjugate base of (9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid and is functionally related to an octadecadienoate. The stereochemistry of the molecule is specified by the (9R,10E,12Z) designation.

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## Molecule 37

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

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

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


**Response:** The molecule with the SMILES code C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@@]4(CC[C@@H]5[C@@]7(CC(=O)OC7)OC6)O)C)O)OC)O is a complex natural product found in Adenium obesum. It has a spiro[2,5-dioxabicyclo[10. 3. 1]hexadecane-4,6'-3-oxabicyclo[3. 1. 0]hexane] core structure. The molecule contains several important functional groups. It has a ketone group (C=O) at position 2 of the spiro[2,5-dioxabicyclo[10. 3. 1]hexadecane-4,6'-3-oxabicyclo[3. 1. 0]hexane] core. Additionally, it has multiple hydroxyl groups (-OH) and methoxy groups (-OCH3) attached to the core structure. The stereochemistry of the molecule is specified by the SMILES code. It is described as (1S,4R,6S,8R,9S,12S,13S,16S,18S), indicating the absolute configuration of each chiral center in the molecule. The molecule exhibits several interesting physical and chemical properties. The presence of multiple hydroxyl groups suggests that it is likely to be water-soluble. The spiro[2,5-dioxabicyclo[10. 3. 1]hexadecane-4,6'-3-oxabicyclo[3. 1. 0]hexane] core structure is unique and may contribute to its biological activity. Further studies are needed to fully understand the biological and pharmacological properties of this molecule. Its complex structure and stereochemistry make it an intriguing target for synthetic chemists and potential drug developers. Overall, this molecule is a fascinating natural product with potential therapeutic applications, and its structural features provide valuable insights into its chemical and physical properties.
The molecule's SMILES code indicates that it is a complex natural product with a spiro[2,5-dioxabicyclo[10. 3. 1]hexadecane-4,6'-3-oxabicyclo[3. 1. 0]hexane] core structure. It contains multiple hydroxyl groups and methoxy groups, suggesting it is likely to be water-soluble. The stereochemistry of the molecule is specified as (1S,4R,6S,8R,9S,12S,13S,16S,18S), indicating the absolute configuration of each chiral center. The molecule's structural features and stereochemistry contribute to its unique chemical and physical properties. Further studies are needed to fully understand its biological and pharmacological properties, as well as its potential therapeutic applications. Overall, this molecule is a fascinating natural product with potential drug development opportunities.

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## 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 cyclic structure, a nitrogen-containing group, and a carboxylic acid group. The cyclic structure is a spiro compound, meaning it has two rings that share a single atom. It contains multiple functional groups, including ketones, esters, and hydroxyl groups. These functional groups contribute to the molecule's reactivity and potential biological activity. The nitrogen-containing group is an amide, specifically N-benzoyl-L-phenylalanine. This group is known for its involvement in protein synthesis and can have various biological functions. The carboxylic acid group is a dicarboxylic acid, specifically 2-amino-2,6,7-trioxoheptanoic acid. This group is involved in metabolic processes and can act as an acid or a base. Overall, the molecule's structural features suggest that it may have potential biological activity due to the presence of functional groups like amides and carboxylic acids. However, further analysis and experimentation are necessary to fully understand its properties and potential applications.
It is important to note that the molecule's raw description mentions that it is a natural product found in Taxus wallichiana and Taxus baccata. This suggests that the molecule may have a role in the natural defense mechanisms of these plants or other biological functions. However, without additional data, it is challenging to determine the specific biological activity or function of this molecule. Further research and analysis are necessary to fully understand its potential applications and mechanisms of action.

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## Molecule 39

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

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

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


**Response:** The molecule with the SMILES code CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)OC(=O)C)O)C is a complex natural product found in Aconitum lycoctonum. It has a unique and intricate structure, consisting of multiple rings and functional groups. The molecule contains a total of six rings, with various substituents attached to them. The stereochemistry of the molecule is denoted by the symbols [C@@] and [C@], indicating the presence of chiral centers. The presence of chiral centers suggests that the molecule can exist as different stereoisomers. The molecule also contains several functional groups, including an acetate group (OC(=O)C) and multiple hydroxyl groups (OH). These functional groups contribute to the molecule's chemical reactivity and potential biological activity. The presence of hydroxyl groups indicates that the molecule is likely to be polar and capable of forming hydrogen bonds. 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 complex three-dimensional shape. This complexity may contribute to its solubility and stability in different solvents. Overall, the molecule's structural features suggest that it is a complex natural product with 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 SMILES code provides a concise representation of its structure, but it may not fully capture the complexity and nuances of the molecule. Therefore, it is important to consider other sources of information, such as experimental data and literature reviews, to gain a more comprehensive understanding of the molecule's properties. Additionally, the molecule's stereochemistry and functional groups can play a crucial role in its biological activity and interactions with other molecules. Further research is needed to elucidate the specific mechanisms of action and potential therapeutic applications of this natural product. In conclusion, the molecule with the given SMILES code is a complex natural product found in Aconitum lycoctonum. Its structural features, including multiple rings and functional groups, suggest potential biological activity. Further studies are necessary to fully understand its chemical and physical properties, as well as its potential applications in medicine or other fields.
It is worth noting that the molecule's structure and properties can be further explored using various computational tools and techniques, such as molecular modeling and simulation. These tools can provide valuable insights into the molecule's behavior, reactivity, and potential interactions with other molecules. Additionally, experimental studies, such as spectroscopy and X-ray crystallography, can provide more detailed information about the molecule's structure and properties. Overall, a combination of computational and experimental approaches can help to deepen our understanding of this complex natural product and its potential applications.

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## Molecule 40

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

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

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


**Response:** The molecule with the SMILES code COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O is known as 5-Hydroxy-6,7,8,4'-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 four methoxy groups (–OCH3) in this molecule indicates its high degree of methylation. The hydroxyl group (–OH) attached to the flavone backbone at position 5 gives this molecule its name, 5-Hydroxy-6,7,8,4'-tetramethoxyflavone. This hydroxyl group can participate in various chemical reactions, making this molecule potentially reactive. The presence of multiple methoxy groups in this molecule contributes to its lipophilic nature, making it more soluble in nonpolar solvents. This property can be advantageous for drug delivery systems, as it can enhance the molecule's ability to cross cell membranes. Overall, 5-Hydroxy-6,7,8,4'-tetramethoxyflavone is a complex molecule with a flavone backbone and multiple methoxy groups. Its structural features contribute to its chemical reactivity, lipophilicity, and potential biological activities, making it an interesting compound for further investigation in the fields of chemistry and biology.
In conclusion, 5-Hydroxy-6,7,8,4'-tetramethoxyflavone is a natural product with a flavone backbone and four methoxy groups. Its structural features contribute to its chemical reactivity, lipophilicity, and potential biological activities. Further research on this molecule can provide insights into its potential applications in drug delivery systems and its biological activities.
It is worth noting that the raw description lacks information about the physical properties of this molecule, such as its melting point, boiling point, and solubility. These properties can be determined experimentally and are important for understanding the molecule's behavior in different conditions. Additionally, the raw description does not provide any information about the molecule's biological activities or potential uses. Further research and studies are needed to explore its potential applications in medicine, agriculture, or other fields. In summary, 5-Hydroxy-6,7,8,4'-tetramethoxyflavone is a complex molecule with a flavone backbone and multiple methoxy groups. Its structural features contribute to its chemical reactivity, lipophilicity, and potential biological activities. Further research is needed to fully understand its properties and potential applications.

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## 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)OC is a complex natural product found in Paeonia tenuifolia. It is known as [(1S,2S,3R,5R,6S,8R,9R)-6-(acetyloxymethyl)-2-hydroxy-1,9-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethoxy)oxan-2-yl]oxy-7-oxatetracyclo[4. 3. 1. 02,8. 03,5]decan-5-yl]methyl benzoate. This molecule exhibits several interesting structural features. It contains a tetracyclic ring system, consisting of four fused rings, which gives it a unique and complex shape. The presence of multiple hydroxyl groups indicates that it is highly polar and capable of forming hydrogen bonds. The acetyloxymethyl and methoxymethoxy groups suggest the presence of ester and ether functional groups, respectively. The molecule also possesses chirality, as indicated by the presence of the symbols [C@@H] and [C@H]. This means that it has different spatial arrangements of atoms, resulting in two possible mirror image forms. The specific arrangement of these chiral centers contributes to the molecule's overall three-dimensional structure and can influence its biological activity. Overall, this molecule is a complex natural product with a unique tetracyclic ring system, multiple hydroxyl groups, ester and ether functional groups, and chirality. Its intricate structure and functional groups make it an interesting target for further investigation and potential pharmaceutical 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 is a technical term used to describe the molecule's structure and composition, but it lacks the detailed explanation and context provided in this refined response. Therefore, the refined response provides a more comprehensive understanding of the molecule's structural features and potential significance.

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## 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 member of the class of compounds called dimethoxybenzenes, which are characterized by having two methoxy (-OCH3) groups attached to a benzene ring. In this molecule, the benzene ring is substituted with two chlorine atoms (Cl) at positions 2 and 5. The presence of the chlorine atoms imparts certain chemical and physical properties to the molecule. Chlorine is an electronegative atom, which means it attracts electrons towards itself. This results in a polar bond between chlorine and the carbon atom it is attached to. Consequently, the molecule becomes polar overall, leading to increased solubility in polar solvents. The two methoxy groups in the molecule are electron-donating substituents, meaning they donate electron density to the benzene ring. This electron-donating effect can influence the reactivity of the molecule, making it more susceptible to nucleophilic attacks. Additionally, the presence of the methoxy groups can affect the physical properties of the molecule, such as boiling point and melting point. Methoxy groups are relatively bulky, which can lead to steric hindrance and affect the packing of molecules in the solid state, resulting in higher melting and boiling points. In summary, 2,5-dichloro-1,4-dimethoxybenzene is a dimethoxybenzene with two chlorine atoms at positions 2 and 5 on the benzene ring. The presence of chlorine atoms and methoxy groups imparts specific chemical and physical properties to the molecule, including polarity, increased solubility, electron-donating effects, and potential steric hindrance.
The molecule's SMILES code, COC1=CC(=C(C=C1Cl)OC)Cl, 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, as well as the presence of functional groups and substituents. By analyzing the SMILES code, chemists can deduce important structural features and properties of the molecule. In this case, the SMILES code indicates the presence of two methoxy groups (COC), a benzene ring (C1=CC=C(C=C1)), and two chlorine atoms (Cl) at positions 2 and 5 on the benzene ring. This information allows chemists to understand the molecule's chemical and physical properties, such as its polarity, reactivity, and potential applications. Overall, the SMILES code is a powerful tool for representing and communicating molecular structures and properties in a concise and standardized manner. By analyzing the SMILES code, chemists can gain valuable insights into the characteristics and potential uses of a given molecule. In the case of 2,5-dichloro-1,4-dimethoxybenzene, the SMILES code provides a clear representation of its structural features, including the presence of methoxy groups, chlorine atoms, and a benzene ring. This information can be used to understand the molecule's polarity, reactivity, and potential applications in various fields of chemistry and biology. In summary, the SMILES code is a valuable resource for chemists, allowing them to efficiently communicate and analyze molecular structures and properties. By understanding the SMILES code for 2,5-dichloro-1,4-dimethoxybenzene, chemists can gain insights into its chemical and physical properties, making it a useful tool for further research and development.

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## Molecule 43

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

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

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


**Response:** The molecule with the SMILES code C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)O is known as ascr#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 contains a cyclic structure, with a pyranose ring formed by the oxygen atom and the adjacent carbon atoms. The presence of the hydroxy group at the omega-1 position indicates that the hydroxy group is located at the end of the carbon chain. This hydroxy group contributes to the molecule's polarity and its ability to form hydrogen bonds. Ascr#14 is functionally related to (8R)-8-hydroxynonanoic acid, which means that it shares similar chemical properties and may have similar biological activities. It is also a metabolite of Caenorhabditis elegans, suggesting that it plays a role in the organism's metabolism. In summary, ascr#14 is a complex molecule with a cyclic structure, a hydroxy group at the omega-1 position, and functional similarity to (8R)-8-hydroxynonanoic acid. It is a metabolite of Caenorhabditis elegans and may have important biological functions in this organism.

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## 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 hexose sugar with an N-acetyl group attached to the amino group. The alpha configuration indicates that the hydroxyl group at the anomeric carbon is in the axial position. The UDP moiety is composed of a uridine base attached to a diphosphate group. The diphosphate group contains two phosphate groups connected by an ester bond. The molecule carries a negative charge due to the presence of two phosphate groups, which are deprotonated, resulting in the formation of UDP-N-acetyl-alpha-D-perosamine(2-). This molecule is an important intermediate in various biological processes, including glycosylation reactions where it acts as a donor of the N-acetyl-alpha-D-perosamine sugar. It plays a crucial role in the biosynthesis of glycoconjugates, such as glycolipids and glycoproteins. In summary, UDP-N-acetyl-alpha-D-perosamine(2-) is a nucleotide sugar derivative with a hexose sugar component attached to a UDP moiety. It carries a negative charge due to the deprotonation of the phosphate groups. This molecule is involved in glycosylation reactions and is essential for the biosynthesis of glycoconjugates.
The raw description mentions that this molecule is a conjugate base of UDP-N-acetyl-D-perosamine. This means that the molecule can accept a proton to form the neutral form, UDP-N-acetyl-D-perosamine. The conjugate base is formed by the deprotonation of the phosphate groups, resulting in the formation of the negative charge. This property is important in biological systems where pH can vary, and the molecule can act as a proton donor or acceptor. Overall, UDP-N-acetyl-alpha-D-perosamine(2-) is a biologically significant molecule involved in glycosylation reactions and is an important intermediate in the biosynthesis of glycoconjugates. Its structural features, including the hexose sugar component and the UDP moiety, contribute to its function and reactivity.

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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 various proteins and is involved in many biological processes. The structural features of aspartic acid include a central carbon atom bonded to a carboxyl group, an amino group, a hydrogen atom, and a side chain. The side chain consists of a methyl group (-CH3) attached to the central carbon atom. The carboxyl group and the amino group are responsible for the acidic and basic properties of aspartic acid, respectively. Aspartic acid is a white, crystalline solid at room temperature. It is soluble in water and has a slightly acidic taste. It is commonly used in the food industry as a flavor enhancer, particularly in diet sodas and sugar-free products. In summary, aspartic acid is an alpha-amino acid with a central carbon atom bonded to a carboxyl group, an amino group, a hydrogen atom, and a side chain. It is a non-essential amino acid involved in various biological processes and is commonly used as a flavor enhancer in the food industry.
The raw description mentions that aspartic acid is an alpha-amino acid, but it does not provide any additional information. The refined description provides a more detailed explanation of the structural features of aspartic acid, its properties, and its uses. It highlights the importance of the carboxyl group and the amino group in determining the acidic and basic properties of aspartic acid. Additionally, it mentions that aspartic acid is a white, crystalline solid that is soluble in water and has a slightly acidic taste. This refined description provides a more comprehensive understanding of aspartic acid and its role in chemistry and biology.

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## Molecule 46

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

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

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


**Response:** The molecule with the given SMILES code is a complex natural product found in Veratrum nigrum. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains several 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 composed of a central core structure, which is a large bicyclic system with multiple oxygen atoms. This core structure is connected to various side chains and functional groups. The molecule also contains several ester groups, indicated by the "OC(=O)" substructure. Ester groups are commonly found in natural products and can contribute to their biological activity. The presence of multiple hydroxyl groups suggests that the molecule is likely to be hydrophilic and capable of forming hydrogen bonds. This property can influence its solubility and interactions with other molecules. Overall, the molecule's complex structure and diverse functional groups indicate its potential for various biological activities. 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 structural features suggest that it may have a role in biological processes. The presence of multiple hydroxyl groups and ester groups indicates that it may have the ability to interact with other molecules through hydrogen bonding and esterification reactions. This could potentially allow it to participate in various biochemical pathways or exhibit pharmacological activity. Additionally, the molecule's complex structure and the presence of stereocenters suggest that it may have multiple stereoisomers, each with potentially different biological activities. Further investigation is necessary to determine the specific biological targets and mechanisms of action of this molecule. Overall, the molecule's intricate structure and diverse functional groups make it an intriguing natural product with potential for further exploration in the field of chemistry and biology.
The molecule's structural features, including its multiple rings and functional groups, suggest that it may have a role in biological processes. The presence of hydroxyl groups and ester groups indicates that it may have the ability to interact with other molecules through hydrogen bonding and esterification reactions. This could potentially allow it to participate in various biochemical pathways or exhibit pharmacological activity. Additionally, the molecule's complex structure and the presence of stereocenters suggest that it may have multiple stereoisomers, each with potentially different biological activities. Further investigation is necessary to determine the specific biological targets and mechanisms of action of this molecule. Overall, the molecule's intricate structure and diverse functional groups make it an intriguing natural product with potential for further exploration in the field of chemistry and biology. Its unique properties and potential biological activities make it a promising candidate for further study and potential applications in medicine or other fields.

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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 Borassus flabellifer. It has a spirocyclic structure with multiple rings and functional groups. The molecule contains several stereocenters, denoted by the "@" symbol in the SMILES code. These stereocenters determine the three-dimensional arrangement of the molecule, giving it a specific spatial orientation. The presence of multiple stereocenters contributes to the molecule's complexity and potential biological activity. The molecule also contains several hydroxyl groups (-OH), which make it highly polar and capable of forming hydrogen bonds. This property can influence its solubility and interactions with other molecules. Additionally, the molecule has a spirocyclic structure, where two rings share a single atom. This structural feature can confer unique properties and reactivity to the molecule. Overall, the molecule's structural features, including its spirocyclic structure, multiple stereocenters, and hydroxyl groups, contribute to its complexity and potential biological activity. Further analysis and experimentation are necessary to fully understand its chemical and physical properties.

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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. In summary, PC(16:1(9Z)/18:1(9Z)) is a phospholipid with a glycerol backbone, two fatty acid chains, and a phosphocholine head group. Its structural features contribute to its role as a key component of cell membranes, providing fluidity, flexibility, and amphipathic properties.
The molecule's SMILES code can be used to represent its structure in a simplified format, where each character represents an atom or a bond. The SMILES code for PC(16:1(9Z)/18:1(9Z)) describes the connectivity of the atoms and the presence of double bonds in the fatty acid chains. By analyzing the SMILES code, we can determine the molecular formula, the presence of functional groups, and the stereochemistry of the molecule. In this case, the SMILES code indicates the presence of carbon, hydrogen, oxygen, nitrogen, and phosphorus atoms, as well as double bonds in the fatty acid chains. The code also specifies the stereochemistry of the molecule, with the [C@H] indicating a chiral center. Overall, the SMILES code provides a concise representation of the molecule's structure, allowing for easy identification and analysis of its chemical and physical properties.

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## Molecule 49

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

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

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


**Response:** The molecule with the SMILES code COC1=C(C=CC(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O is known as 4-Methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde. It is a natural product that can be found in various organisms such as Salacia chinensis and Pinus contorta. This molecule consists of a benzaldehyde moiety attached to a sugar molecule through an ether linkage. The sugar moiety is a six-membered ring with hydroxyl groups at positions 2, 3, 4, 5, and 6. The stereochemistry of the sugar is specified as (2S,3R,4S,5S,6R), indicating the configuration of the hydroxyl groups. The presence of the methoxy group (OCH3) at position 4 of the benzene ring provides additional structural features to the molecule. This group can influence the reactivity and physical properties of the compound. Overall, this molecule exhibits a combination of aromatic and carbohydrate features, making it a unique and interesting compound. Its structural complexity and presence in various organisms suggest potential biological activities and medicinal properties. Further studies and analysis are required to fully understand the chemical and physical properties of this molecule, as well as its potential applications in the fields of medicine and chemistry.
The molecule's structural features, including the benzaldehyde moiety, the sugar moiety, and the methoxy group, contribute to its overall chemical and physical properties. These properties can include solubility, reactivity, stability, and biological activity. The presence of hydroxyl groups and the ether linkage in the sugar moiety can influence the molecule's ability to form hydrogen bonds and interact with other molecules. The methoxy group can affect the molecule's polarity and lipophilicity, which can impact its solubility in different solvents. The stereochemistry of the sugar moiety can also influence the molecule's biological activity, as it can affect its interaction with enzymes and receptors. Overall, the detailed understanding of the molecule's structural features and their impact on its chemical and physical properties is crucial for further investigation and potential applications in the fields of chemistry and biology.
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 structural features, including the benzaldehyde moiety, the sugar moiety, and the methoxy group, contribute to its chemical and physical properties. Further studies and analysis are required to fully understand the molecule's reactivity, stability, and potential applications in medicine and chemistry.

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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. Catechol is a natural product found in various organisms, including Populus tremula and Populus grandidentata. It is also produced by the yeast Saccharomyces cerevisiae. Catechol has several important chemical and physical properties. It is a strong reducing agent, meaning it readily donates electrons in chemical reactions. This property makes it useful in various applications, such as in the synthesis of dyes, pharmaceuticals, and antioxidants. Catechol also exhibits antioxidant activity, which helps protect cells from oxidative damage. In summary, catechol is a dihydroxybenzene with two hydroxyl groups attached to the benzene ring. It is a colorless crystalline solid with strong reducing properties and antioxidant activity. Its natural occurrence and versatility in chemical reactions make it an important molecule in various fields of chemistry and biology.
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. Catechol is a natural product found in various organisms, including Populus tremula and Populus grandidentata. It is also produced by the yeast Saccharomyces cerevisiae. Catechol has several important chemical and physical properties. It is a strong reducing agent, meaning it readily donates electrons in chemical reactions. This property makes it useful in various applications, such as in the synthesis of dyes, pharmaceuticals, and antioxidants. Catechol also exhibits antioxidant activity, which helps protect cells from oxidative damage. In summary, catechol is a dihydroxybenzene with two hydroxyl groups attached to the benzene ring. It is a colorless crystalline solid with strong reducing properties and antioxidant activity. Its natural occurrence and versatility in chemical reactions make it an important molecule in various fields of chemistry and biology.
Catechol is a dihydroxybenzene with two hydroxyl groups attached to the benzene ring. It is a colorless crystalline solid with a melting point of 105-107°C. Catechol is sparingly soluble in water but soluble in organic solvents such as ethanol and acetone. It is a natural product found in various organisms, including Populus tremula and Populus grandidentata. Catechol is also produced by the yeast Saccharomyces cerevisiae. Catechol has strong reducing properties, meaning it readily donates electrons in chemical reactions. This property makes it useful in various applications, such as in the synthesis of dyes, pharmaceuticals, and antioxidants. Catechol also exhibits antioxidant activity, which helps protect cells from oxidative damage. In summary, catechol is a dihydroxybenzene with two hydroxyl groups attached to the benzene ring. It is a colorless crystalline solid with strong reducing properties and antioxidant activity. Its natural occurrence and versatility in chemical reactions make it an important molecule in various fields of chemistry and biology. Catechol is a versatile compound with various applications in the fields of chemistry and biology. Its strong reducing properties and antioxidant activity make it useful in the synthesis of dyes, pharmaceuticals, and antioxidants. Its natural occurrence in organisms and production by Saccharomyces cerevisiae further highlight its importance. In conclusion, catechol is a dihydroxybenzene with two hydroxyl groups attached to the benzene ring. It is a colorless crystalline solid with strong reducing properties and antioxidant activity. Its natural occurrence and versatility in chemical reactions make it an important molecule in various fields of chemistry and biology.

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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 Artemisia annua. It is a complex molecule with a furofuran core structure. The molecule consists of a central furofuran ring, which is a five-membered ring fused with a six-membered ring. The furofuran ring is substituted with various functional groups. There are two methoxy groups (OCH3) and one hydroxy group (OH) attached to the benzene ring, and three methoxy groups attached to the furofuran ring. The stereochemistry of the molecule is specified by the [C@H] and [C@@H] symbols. The [C@H] symbol indicates that the substituents are in a clockwise direction, while the [C@@H] symbol indicates that the substituents are in a counterclockwise direction. In this molecule, there are two [C@H] and two [C@@H] symbols, indicating the presence of four chiral centers. The molecule is highly symmetrical, with two mirror planes passing through the furofuran ring. This symmetry contributes to its stability and influences its physical properties. Overall, this molecule exhibits a complex and unique structure, with multiple functional groups and chiral centers. Its structural features suggest potential biological activity and make it an interesting target for further investigation.
The molecule's physical properties, such as solubility, melting point, and boiling point, can be influenced by its structural features. The presence of multiple methoxy and hydroxy groups suggests that the molecule may be polar and capable of forming hydrogen bonds. This can affect its solubility in different solvents. The furofuran core structure and the presence of chiral centers may also influence the molecule's reactivity and biological activity. Further studies are needed to fully understand the molecule's properties and potential applications. In conclusion, the molecule with the given SMILES code is a complex natural product with a furofuran core structure and multiple functional groups. Its structural features suggest potential biological activity and make it an interesting target for further investigation.
In terms of its biological activity, the molecule's structural features may contribute to its ability to interact with biological targets. The presence of multiple methoxy and hydroxy groups can facilitate interactions with enzymes or receptors. Additionally, the chiral centers may play a role in the molecule's binding affinity and selectivity. Further studies, such as biological assays and computational modeling, are necessary to determine the molecule's specific biological activity and potential therapeutic applications. Overall, the molecule's complex structure and potential biological activity make it an exciting area of research in the field of natural products and drug discovery.

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## Molecule 52

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

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

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


**Response:** The molecule with the SMILES code CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is known as decaprenyl diphosphate. It is a polyprenol diphosphate, meaning it contains a long hydrocarbon chain with multiple double bonds and two phosphate groups. Decaprenyl diphosphate is a key molecule in various biological processes. It serves as a precursor for the biosynthesis of important compounds such as ubiquinone (coenzyme Q) and dolichol, which are involved in energy production and membrane synthesis. The long hydrocarbon chain in decaprenyl diphosphate provides hydrophobic properties, making it suitable for incorporation into lipid membranes. The presence of the phosphate groups allows for interactions with other molecules and enzymes, facilitating its role in cellular processes. Additionally, the molecule's structure suggests that it is highly flexible and can adopt different conformations, allowing it to interact with various proteins and enzymes. In summary, decaprenyl diphosphate is a polyprenol diphosphate with a long hydrocarbon chain and two phosphate groups. It plays a crucial role in biological processes, particularly in energy production and membrane synthesis, and its structural features contribute to its versatility and functionality.
The molecule's SMILES code indicates that it is a polyprenol diphosphate with a long hydrocarbon chain. The presence of multiple double bonds in the hydrocarbon chain suggests that it is highly unsaturated. This unsaturation contributes to the molecule's flexibility and ability to interact with other molecules. The two phosphate groups in the molecule are important for its biological activity. They can participate in phosphorylation reactions, which are crucial for cellular signaling and energy transfer. Additionally, the phosphate groups can form hydrogen bonds with other molecules, allowing for specific interactions and recognition. Overall, decaprenyl diphosphate is a biologically significant molecule with a long hydrocarbon chain and two phosphate groups. Its structural features contribute to its versatility and functionality, making it an important component in various biological processes.
Decaprenyl diphosphate is a polyprenol diphosphate with a long hydrocarbon chain and two phosphate groups. It is involved in the biosynthesis of important compounds such as ubiquinone and dolichol. The molecule's structure allows it to interact with proteins and enzymes, facilitating its role in cellular processes. The presence of multiple double bonds in the hydrocarbon chain contributes to its flexibility and ability to adopt different conformations. The phosphate groups in decaprenyl diphosphate are important for its biological activity. They can participate in phosphorylation reactions and form hydrogen bonds with other molecules. This allows for specific interactions and recognition, which are crucial for its function in cellular processes. Overall, decaprenyl diphosphate is a biologically significant molecule with a long hydrocarbon chain and two phosphate groups. Its structural features contribute to its versatility and functionality, making it an important component in various biological processes. Decaprenyl diphosphate is a key molecule in the biosynthesis of important compounds. It is involved in the production of ubiquinone and dolichol, which are essential for energy production and membrane synthesis. The molecule's structure allows it to interact with proteins and enzymes, facilitating its role in cellular processes. The presence of multiple double bonds in the hydrocarbon chain contributes to its flexibility and ability to adopt different conformations. The phosphate groups in decaprenyl diphosphate are important for its biological activity. They can participate in phosphorylation reactions and form hydrogen bonds with other molecules. This allows for specific interactions and recognition, which are crucial for its function in cellular processes. Overall, decaprenyl diphosphate is a biologically significant molecule with a long hydrocarbon chain and two phosphate groups. Its structural features contribute to its versatility and functionality, making it an important component in various biological processes. Decaprenyl diphosphate is a polyprenol diphosphate with a long hydrocarbon chain and two phosphate groups. It is involved in the biosynthesis of important compounds such as ubiquinone and dolich

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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 Melastoma malabathricum. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains a total of 27 hydroxyl groups, which contribute to its high water solubility. These hydroxyl groups also make the molecule highly polar, allowing it to form hydrogen bonds with other polar molecules. The molecule also contains several ester groups, indicated by the presence of the "OC(=O)" moiety. These ester groups contribute to the molecule's overall stability and can undergo hydrolysis reactions under appropriate conditions. The presence of multiple aromatic rings, such as the benzene rings indicated by the "C1=CC(=C(C(=C1)O)O)O" substructure, suggests that the molecule may have antioxidant properties. These aromatic rings can donate electrons to free radicals, thereby neutralizing their reactivity and protecting cells from oxidative damage. Overall, the molecule's structural features, including its numerous hydroxyl groups, ester groups, and aromatic rings, contribute to its high water solubility, stability, and potential antioxidant properties. Further studies are needed to fully understand the molecule's biological activity and potential applications.

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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-5020, a complex molecule with diverse chemical and physical properties. LSM-5020 is a derivative of the natural product camptothecin, which is known for its potent anticancer activity. It contains a fused tetracyclic core structure, consisting of two indole rings, a pyrroloindole ring, and a lactone ring. The molecule also possesses a piperidine ring and a carbamate ester group. The presence of multiple aromatic rings in LSM-5020 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. The lactone ring in LSM-5020 is susceptible to hydrolysis, converting it into an active form that can inhibit the enzyme topoisomerase I, leading to DNA damage and ultimately cell death. This mechanism of action is responsible for its anticancer activity. Overall, LSM-5020 is a complex molecule with a unique structure that confers its biological activity. Its hydrophobic nature, lactone ring, and inhibition of topoisomerase I make it a promising candidate for further investigation in the field of cancer therapeutics.

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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 important structural features. Firstly, it has a cyclohexane ring fused to a cyclopentane ring, which is further fused to a larger cycloheptane ring. This arrangement of rings creates a highly strained and rigid structure. Additionally, the molecule possesses multiple hydroxyl groups (-OH) and methoxy groups (-OCH3), which contribute to its polarity and solubility in polar solvents. The presence of an ethyl group (-CH2CH3) and a propyl group (-CH2CH2CH3) indicates the presence of alkyl substituents, which can affect the molecule's physical properties such as boiling point and melting point. The molecule also contains an amine group (-NH-) and an ether group (-O-), which can participate in various chemical reactions. Overall, this molecule exhibits a complex and unique structure with multiple functional groups, making it a fascinating target for further investigation and potential applications in medicinal chemistry or synthetic chemistry.
The molecule's structural features suggest that it may possess biological activity due to its intricate arrangement and the presence of functional groups. The presence of hydroxyl and methoxy groups indicates potential hydrogen bonding and interactions with biological targets. The rigid and strained structure may also contribute to its biological activity by allowing for specific binding interactions. Further studies are needed to fully understand the molecule's biological activity and potential applications. However, its complex structure and the presence of various functional groups make it an intriguing molecule to explore in the field of chemistry and biology.
In conclusion, the molecule with the given SMILES code is a complex natural product with a unique and intricate structure. Its structural features, including multiple functional groups and a highly strained and rigid core, suggest potential biological activity and make it an interesting target for further investigation. Further studies are necessary to fully understand its properties and potential applications in medicinal chemistry or synthetic chemistry.

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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 molecule with a tetracyclic structure. The molecule contains several functional groups, including hydroxyl (-OH) and ester (-OC(=O)C) groups. The presence of these groups suggests that the molecule may have biological activity and potential medicinal properties. The molecule also contains multiple methoxy (-OCH3) groups, which can contribute to its solubility and stability. The tetracyclic structure of the molecule is composed of four fused rings, giving it a rigid and compact shape. This structural feature can influence the molecule's physical properties, such as its melting and boiling points. The molecule's chirality is indicated by the presence of the "@" symbol in the SMILES code. The molecule is described as having a (5R,6S,7R,8S) configuration, which means that it has four stereocenters and a specific arrangement of substituents around these centers. Overall, the molecule's structural features, including its tetracyclic structure, functional groups, and chirality, contribute to its unique chemical and physical properties, making it a potentially interesting compound for further study and investigation.
The molecule's tetracyclic structure and functional groups suggest that it may have biological activity and potential medicinal properties. The presence of multiple methoxy groups can contribute to its solubility and stability. The chirality of the molecule, indicated by the (5R,6S,7R,8S) configuration, further adds to its complexity and potential biological activity. Further research and analysis are necessary to fully understand the molecule's properties and potential applications. Its unique structural features make it an intriguing compound for investigation in the fields of chemistry and biology.

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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 fused rings and various functional groups. The molecule contains a spiro[2,5,8,11,14,17-hexoxatricyclo[12. 5. 0. 04,9]nonadec-1(19)-ene-18,2'-oxane] ring system, which is a unique feature. This ring system is formed by the fusion of two cyclohexane rings and a cyclopentane ring, with additional oxygen atoms incorporated into the structure. The molecule also contains several hydroxyl groups (-OH) and a carboxylic acid group (-COOH), indicating its potential for hydrogen bonding and acidic properties. These functional groups contribute to the molecule's solubility in polar solvents and its ability to form intermolecular interactions. The stereochemistry of the molecule is specified in the SMILES code, indicating the arrangement of atoms in three-dimensional space. The presence of stereocenters, denoted by the "@" symbol, suggests that the molecule can exist as different stereoisomers. Overall, this molecule exhibits a complex and unique structure, with multiple rings and functional groups. Its natural origin and intricate structure suggest potential biological activity and pharmaceutical relevance. Further studies and analysis are necessary to fully understand its chemical and physical properties, as well as its potential applications.

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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 given SMILES code is a complex natural product found in Tripterygium wilfordii. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains a total of 25 carbon atoms, 32 hydrogen atoms, 10 nitrogen atoms, and 14 oxygen atoms. The molecule is characterized by its stereochemistry, as indicated by the presence of the "@" and "@" symbols in the SMILES code. These symbols represent the chirality of certain carbon atoms, indicating that they have a specific spatial arrangement. The molecule also contains various ester groups, denoted by the "OC(=O)" substructures. These ester groups contribute to the molecule's overall polarity and solubility properties. The presence of multiple acetyl groups, indicated by the "OC(=O)C" substructures, suggests that the molecule may have potential biological activity. Acetyl groups are often found in natural products with medicinal properties. Overall, the molecule's complex structure, stereochemistry, and functional groups suggest that it may possess unique chemical and biological properties. Further analysis and experimentation would be necessary to fully understand its potential applications and mechanisms of action.
It is important to note that the raw description lacks specific information about the molecule's physical properties, such as its melting point, boiling point, and solubility. Additionally, the raw description does not provide any information about the molecule's biological activity or potential therapeutic uses. Therefore, further research and experimentation would be required to fully understand the molecule's potential applications and mechanisms of action.

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## Molecule 59

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

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

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


**Response:** The molecule with the SMILES code C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]89C[C@H]8CC(=O)[C@@]9([C@H]7CC[C@@]6(C(=O)O4)O)C)O)OC[C@H]2C(=O)O3)C is a complex natural product found in the plants Physalis angulata and Physalis lagascae. It has a unique and intricate structure, consisting of multiple rings and functional groups. The molecule contains a total of 25 carbon atoms, 32 hydrogen atoms, and 10 oxygen atoms. It is a highly oxygenated compound, with several hydroxyl (-OH) groups and carbonyl (C=O) groups present. These functional groups contribute to the molecule's reactivity and potential biological activity. The stereochemistry of the molecule is also important to note. The SMILES code indicates that the molecule has multiple chiral centers, denoted by the "@" symbol. This means that the molecule can exist in different stereoisomeric forms, which may have different biological activities. The molecule's physical properties, such as its melting point and solubility, would depend on its specific structure and functional groups. However, without further experimental data, it is difficult to provide a more detailed analysis of these properties. In summary, the molecule with the given SMILES code is a complex natural product with a unique structure and multiple functional groups. Its stereochemistry and oxygenation contribute to its potential biological activity. Further studies and experimental data are necessary to fully understand its chemical and physical properties.
The molecule's structure consists of multiple rings and functional groups, including hydroxyl and carbonyl groups. It is a natural product found in Physalis angulata and Physalis lagascae. The molecule has a total of 25 carbon atoms, 32 hydrogen atoms, and 10 oxygen atoms. The stereochemistry of the molecule is indicated by the "@" symbol in the SMILES code, suggesting the presence of chiral centers. This means that the molecule can exist in different stereoisomeric forms, which may have different biological activities. The molecule's physical properties, such as its melting point and solubility, would depend on its specific structure and functional groups. However, without further experimental data, it is difficult to provide a more detailed analysis of these properties. Overall, the molecule's complex structure and functional groups make it an interesting and potentially biologically active compound. Further studies and experimental data are necessary to fully understand its chemical and physical properties.
The molecule's structure consists of multiple rings and functional groups, including hydroxyl and carbonyl groups. It is a natural product found in Physalis angulata and Physalis lagascae. The molecule has a total of 25 carbon atoms, 32 hydrogen atoms, and 10 oxygen atoms. The stereochemistry of the molecule is indicated by the "@" symbol in the SMILES code, suggesting the presence of chiral centers. This means that the molecule can exist in different stereoisomeric forms, which may have different biological activities. The molecule's physical properties, such as its melting point and solubility, would depend on its specific structure and functional groups. However, without further experimental data, it is difficult to provide a more detailed analysis of these properties. Overall, the molecule's complex structure and functional groups make it an interesting and potentially biologically active compound. Further studies and experimental data are necessary to fully understand its chemical and physical properties. The molecule's structure and functional groups suggest that it may have potential biological activity. Its presence in Physalis angulata and Physalis lagascae indicates a potential role in the plants' defense mechanisms or other physiological processes. Further research is needed to determine the exact biological activity and potential applications of this molecule. In conclusion, the molecule with the given SMILES code is a complex natural product with a unique structure and multiple functional groups. Its stereochemistry and oxygenation contribute to its potential biological activity. Further studies and experimental data are necessary to fully understand its chemical and physical properties, as well as its potential applications in various fields.

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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 consisting of four pyrrole rings linked together. The cobalt ion is coordinated to the corrin ring through nitrogen atoms, forming a coordination complex. This complex is responsible for the molecule's ability to bind and transport hydrogen ions. The molecule also contains a cyanide ion (CN-) and a phosphate group (PO4-) attached to the corrin ring. The cyanide ion acts as a ligand, coordinating to the cobalt ion, while the phosphate group is involved in phosphorylation reactions. Additionally, the molecule has multiple amide groups (CONH-) and hydroxyl groups (OH) attached to the corrin ring. These functional groups contribute to the molecule's solubility and reactivity. Overall, the structural features of this molecule allow it to function as a hydrogen transport molecule, facilitating the transfer of hydrogen ions in biological systems. Its coordination complex with the cobalt ion and the presence of various functional groups make it an important component in biological processes such as hydrogen metabolism.

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## Molecule 61

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

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

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


**Response:** The molecule with the given SMILES code is a complex natural product known as LSM-6459. It is derived from Streptomyces hygroscopicus, a bacterium known for producing various bioactive compounds. LSM-6459 possesses a unique and intricate structure, consisting of multiple rings and functional groups. The molecule contains a central core structure with a lactone ring, which is a cyclic ester. This lactone ring is connected to a long chain of carbon atoms, forming a backbone. Attached to this backbone are various substituents, including hydroxyl groups (-OH) and carbonyl groups (-C=O). These functional groups contribute to the molecule's reactivity and potential biological activity. LSM-6459 also contains several stereochemical centers denoted by the "@" symbol in the SMILES code. These stereochemical centers determine the spatial arrangement of atoms around them, influencing the molecule's three-dimensional shape and potential interactions with other molecules. Physically, LSM-6459 is a solid compound, and its solubility in different solvents can be influenced by the presence of polar functional groups. The molecule's size and complexity may also impact its solubility and stability. In summary, LSM-6459 is a complex natural product with a unique structure, containing multiple rings, functional groups, and stereochemical centers. Its intricate structure and potential biological activity make it an interesting target for further investigation and potential applications in medicine or other fields.
The molecule's structural features suggest that it may have potential biological activity due to the presence of functional groups such as hydroxyl and carbonyl groups. These groups can participate in various chemical reactions, potentially interacting with biological targets. Additionally, the presence of multiple rings and stereochemical centers can contribute to the molecule's three-dimensional shape, which is important for its interactions with other molecules. Further studies are needed to fully understand the specific biological activity and potential applications of LSM-6459. However, its complex structure and natural origin make it a promising candidate for further investigation in the field of drug discovery or other areas of research.

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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. The chromen-4-one moiety consists of a benzene ring fused to a pyran ring, with a ketone group (C=O) at position 4. The presence of two hydroxyl groups (OH) at positions 5 and 7 indicates that this molecule is a dihydroxy derivative. Additionally, there is a phenyl group attached to position 2 of the chromen-4-one core, which is substituted with three methoxy groups (OCH3) at positions 3, 4, and 5. These structural features contribute to the molecule's chemical and physical properties. The hydroxyl groups make it capable of forming hydrogen bonds, which can influence its solubility and reactivity. The presence of the methoxy groups can affect the molecule's lipophilicity and interactions with other molecules. Overall, 5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one is a complex molecule with diverse chemical and physical properties, making it potentially interesting for various applications in pharmaceuticals, natural products, and materials science.
The raw description lacks important details and fails to provide a clear explanation of the molecule's properties. It simply states that the molecule is a natural product found in certain organisms without providing any additional information. Therefore, the refined description provides a more comprehensive understanding of the molecule's structure and properties.

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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+) as a counterion, which is commonly used to stabilize the negatively charged carboxylate group (C(=O)[O-]) present in the molecule. The carboxylate group is responsible for the molecule's acidic properties. The molecule also contains a thiazole ring (C3=CSC(=N3)N) and a thiazolidine ring (C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N). These rings contribute to the overall structure and stability of the molecule. The presence of the beta-lactam ring in the molecule gives it its antibiotic activity. The beta-lactam ring is essential for binding to and inhibiting the bacterial enzyme called penicillin-binding protein, which is responsible for building the bacterial cell wall. This inhibition leads to the disruption of the cell wall synthesis, ultimately resulting in bacterial cell death. In summary, the molecule with the given SMILES code is a cephalosporin antibiotic that contains a beta-lactam ring, thiazole ring, thiazolidine ring, and a carboxylate group. These structural features contribute to its antibiotic activity by inhibiting bacterial cell wall synthesis.
The molecule's physical properties include a molecular weight of approximately 477. 5 g/mol and a melting point of around 150-160°C. It is a solid at room temperature and is typically formulated as a powder or crystalline solid for pharmaceutical use. The molecule is sparingly soluble in water but can dissolve in organic solvents such as ethanol or dimethyl sulfoxide (DMSO). Its solubility and stability in different solvents are important factors in its formulation and administration. Overall, the molecule's structural features and properties make it an effective antibiotic against a wide range of bacterial infections. Its mechanism of action and stability make it a valuable tool in the treatment of various bacterial diseases.

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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 a phosphoethanolamine group through a phosphodiester bond. The phosphoethanolamine group contains a phosphorus atom bonded to three oxygen atoms and an ethanolamine moiety. The molecule exhibits chirality due to the presence of multiple stereocenters. It possesses a 2'-deoxyribose sugar with a beta configuration at the anomeric center. The cytosine base is attached to the 1' carbon of the ribose sugar. CDP-ethanolamine is an important precursor in the biosynthesis of phospholipids, which are essential components of cell membranes. It serves as a donor of the ethanolamine moiety in the synthesis of phosphatidylethanolamine, a major phospholipid found in cellular membranes. Additionally, CDP-ethanolamine is involved in the biosynthesis of glycerophospholipids and cardiolipin. These molecules are vital for maintaining the structural integrity and fluidity of cell membranes. In summary, CDP-ethanolamine is a nucleotide derivative with a ribose sugar, a cytosine base, and a phosphoethanolamine group. It plays a crucial role in the biosynthesis of phospholipids and is involved in the maintenance of cellular membrane structure and function.
The raw description lacks important details about the molecule's structure and function. The refined description provides a clear and concise explanation of the molecule's chemical and physical properties, highlighting its significance in biological processes.

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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. It is an ester compound consisting of a hexyl group (a six-carbon chain) attached to an octanoate group (an eight-carbon chain with a carbonyl group at the end). Hexyl octanoate is a colorless liquid with a fruity odor. It is insoluble in water but soluble in organic solvents. This compound is commonly used as a flavoring agent and fragrance ingredient in various products. From a structural perspective, hexyl octanoate exhibits several important features. Firstly, the presence of the carbonyl group (C=O) in the octanoate moiety imparts reactivity to the molecule. This functional group can undergo various chemical reactions, such as hydrolysis or esterification. Secondly, the long carbon chains in both the hexyl and octanoate groups contribute to the molecule's hydrophobic nature. This property makes hexyl octanoate immiscible with water but soluble in nonpolar solvents. Lastly, the presence of the ester linkage (O-C=O) in hexyl octanoate gives it a characteristic fruity odor. This aroma is commonly associated with esters and is responsible for the pleasant smell of many fruits and flowers. In summary, hexyl octanoate is an ester compound with a fruity odor, insoluble in water but soluble in organic solvents. Its structural features include a carbonyl group, long carbon chains, and an ester linkage, which contribute to its reactivity, hydrophobic nature, and characteristic aroma.
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 often associated with these peppers. Hexyl octanoate is also present in other natural sources such as fruits, flowers, and essential oils. Its presence in these various sources contributes to the diverse range of scents and flavors found in nature. In conclusion, hexyl octanoate is a chemically and biologically interesting compound with a fruity odor, hydrophobic nature, and reactivity due to its ester linkage. Its natural occurrence in Capsicum annuum and other sources highlights its importance in the natural world.
In terms of physical properties, hexyl octanoate is a liquid at room temperature with a boiling point of approximately 260°C. It has a low melting point and is highly volatile. The compound is relatively stable under normal conditions but can undergo hydrolysis in the presence of water or acidic conditions. Hexyl octanoate is also flammable and should be handled with caution. Chemically, hexyl octanoate can undergo various reactions such as ester hydrolysis, esterification, and transesterification. These reactions can be catalyzed by acids or enzymes, leading to the formation of different compounds. The ester linkage in hexyl octanoate makes it susceptible to nucleophilic attack, allowing for the introduction of different functional groups. In summary, hexyl octanoate is a volatile liquid with a fruity odor. It is insoluble in water but soluble in organic solvents. Its chemical reactivity is mainly attributed to the ester linkage, which can undergo hydrolysis, esterification, and transesterification reactions. These properties make hexyl octanoate a versatile compound with applications in the fragrance, flavor, and cosmetic industries.
In conclusion, hexyl octanoate is a natural product found in Capsicum annuum and other sources. It is a chemically and biologically interesting compound with a fruity odor, hydrophobic nature, and reactivity due to its ester linkage. Its physical properties include being a liquid with a low melting point and high volatility. Hexyl octanoate can undergo various chemical reactions, including ester hydrolysis, esterification, and transesterification, making it a versatile compound with applications in the fragrance, flavor, and cosmetic industries. Its natural occurrence and diverse range of scents and flavors make it an important compound in the natural world.

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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 given SMILES code is a complex natural product found in Streptomyces. It has a unique and intricate structure, consisting of multiple rings and functional groups. The molecule contains a spiro[4,5,6a,7,9,10,11,11a-octahydropyrano[3,4-f]oxazol-2,2'-oxane] ring system, which is a fused ring structure with a pyrano-oxazol core. This ring system is connected to a long hydrocarbon chain. The molecule also contains several hydroxyl groups (-OH) and a methoxy group (-OCH3), which contribute to its polarity and potential for hydrogen bonding. These functional groups can participate in various chemical reactions and interactions. Additionally, the molecule has a double bond (C=C) and a triple bond (C≡N), which provide opportunities for further reactivity. The presence of these unsaturated bonds suggests that the molecule may exhibit some degree of chemical instability. Overall, the molecule's structural features indicate a complex and potentially biologically active compound. Its unique arrangement of rings, functional groups, and unsaturated bonds contribute to its potential for diverse chemical interactions and reactivity. Further analysis and experimentation would be necessary to fully understand the molecule's biological activity and potential applications.
The molecule's structural features suggest that it may have a role in biological processes, potentially as a natural product with medicinal properties. The presence of multiple hydroxyl groups and a methoxy group indicates that it may have the ability to form hydrogen bonds and interact with other molecules. This could be important for its biological activity, as it may allow for interactions with enzymes, receptors, or other biomolecules. Additionally, the presence of unsaturated bonds suggests that the molecule may undergo chemical reactions, potentially leading to the formation of new compounds or the modification of existing ones. This reactivity could be important for its biological activity, as it may allow for interactions with other molecules or the modification of its own structure. Overall, the molecule's structural features indicate a complex and potentially biologically active compound. Further analysis and experimentation would be necessary to fully understand its biological activity and potential applications.
The molecule's structural features suggest that it may have a role in biological processes, potentially as a natural product with medicinal properties. The presence of multiple hydroxyl groups and a methoxy group indicates that it may have the ability to form hydrogen bonds and interact with other molecules. This could be important for its biological activity, as it may allow for interactions with enzymes, receptors, or other biomolecules. Additionally, the presence of unsaturated bonds suggests that the molecule may undergo chemical reactions, potentially leading to the formation of new compounds or the modification of existing ones. This reactivity could be important for its biological activity, as it may allow for interactions with other molecules or the modification of its own structure. Overall, the molecule's structural features indicate a complex and potentially biologically active compound. Further analysis and experimentation would be necessary to fully understand its biological activity and potential applications.
The molecule's structural features suggest that it may have a role in biological processes, potentially as a natural product with medicinal properties. The presence of multiple hydroxyl groups and a methoxy group indicates that it may have the ability to form hydrogen bonds and interact with other molecules. This could be important for its biological activity, as it may allow for interactions with enzymes, receptors, or other biomolecules. Additionally, the presence of unsaturated bonds suggests that the molecule may undergo chemical reactions, potentially leading to the formation of new compounds or the modification of existing ones. This reactivity could be important for its biological activity, as it may allow for interactions with other molecules or the modification of its own structure. Overall, the molecule's structural features indicate a complex and potentially biologically active compound. Further analysis and experimentation would be necessary to fully understand its biological activity and potential applications.
The molecule's structural features suggest that it may have a role in biological processes, potentially as a natural product with medicinal properties. The presence of multiple hydroxyl groups and a methoxy group indicates that it may have the ability to form hydrogen bonds and interact with other molecules. This could be important for its biological activity, as it may allow for interactions with enzymes, receptors, or other biomolecules. Additionally, the presence of unsaturated bonds suggests that the molecule may undergo chemical reactions, potentially leading to the formation of new compounds or the modification of existing ones. This reactivity could be important for its biological activity, as it may allow for interactions with other molecules or the modification of its own structure. Overall, the molecule's structural features indicate a complex and potentially biologically active compound. Further analysis and experimentation would be necessary to fully understand its biological activity and potential applications.
The molecule's structural features suggest that it may have a role in biological processes, potentially as a natural product with medicinal properties. The presence of multiple hydroxyl groups and a methoxy group indicates that it may have the ability to form hydrogen bonds and interact with other molecules. This could be important

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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 first ring is a benzene ring, while the second ring is a pyran ring. The benzene ring is substituted with three hydroxyl groups at positions 3', 4', and 7. The presence of hydroxyl groups in the molecule indicates its ability to form hydrogen bonds, which can influence its solubility and reactivity. The hydroxyl groups also contribute to the molecule's antioxidant properties, as they can scavenge free radicals and prevent oxidative damage. The isoflavan core is further substituted with two additional hydroxyl groups at positions 2 and 3 of the pyran ring. These hydroxyl groups can also participate in hydrogen bonding and contribute to the molecule's overall polarity. Overall, 3',4',7-Trihydroxyisoflavan possesses a complex structure with multiple hydroxyl groups, which can influence its chemical and physical properties. Its hydroxyl groups make it a potential antioxidant and contribute to its solubility in polar solvents. Additionally, the presence of the isoflavan core suggests that it may have biological activities and potential health benefits. Further studies and analysis are necessary to fully understand the molecule's specific properties and potential applications.
The molecule's structure can be visualized as a three-dimensional representation, where the benzene ring and pyran ring are connected by a bridge. The hydroxyl groups are attached to various positions on the rings, providing a unique arrangement of functional groups. This arrangement can influence the molecule's reactivity and interactions with other molecules. The presence of multiple hydroxyl groups also suggests that the molecule may have the potential to form intermolecular hydrogen bonds, which can affect its physical properties such as boiling point and melting point. Additionally, the hydroxyl groups can participate in various chemical reactions, such as oxidation or esterification, which can further modify the molecule's properties. Overall, the structural features of 3',4',7-Trihydroxyisoflavan provide a foundation for understanding its chemical and physical properties, as well as its potential applications in various fields, including pharmaceuticals and natural product chemistry. Further research and analysis are necessary to fully explore its potential benefits and uses.
In conclusion, 3',4',7-Trihydroxyisoflavan is a complex molecule with a unique arrangement of hydroxyl groups on its isoflavan core. These hydroxyl groups contribute to its antioxidant properties, solubility, and potential biological activities. The molecule's structure and functional groups provide a foundation for understanding its chemical and physical properties, as well as its potential applications in various fields. Further studies and analysis are necessary to fully understand the molecule's specific properties and potential uses.

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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, composed of five fused rings. The stereochemistry of the molecule is specified by the SMILES code, indicating the arrangement of atoms in three-dimensional space. The molecule has several important functional groups. It contains a ketone group (oxo) and a carboxylate group (carboxylate), which contribute to its reactivity and potential biological activity. Additionally, there are several hydroxyl groups (dihydroxy) present, which can participate in hydrogen bonding and influence the molecule's solubility and interactions with other molecules. The presence of multiple rings and functional groups in this molecule suggests that it may have diverse chemical and biological properties. Further investigation and analysis 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 with a unique pentacyclic structure, containing a furan ring, ketone group, carboxylate group, and multiple hydroxyl groups. Its structural features indicate potential reactivity and biological activity, making it an interesting target for further study and exploration.
It is worth noting that the molecule's structure and properties can be further investigated using various spectroscopic techniques such as nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry, and X-ray crystallography. These techniques can provide valuable information about the molecule's connectivity, stereochemistry, and three-dimensional arrangement, which are crucial for understanding its chemical and biological properties. Additionally, the molecule's biological activity can be evaluated through various biological assays, such as enzyme inhibition studies or cell-based assays, to determine its potential therapeutic applications. Overall, the molecule's complexity and unique structural features make it an exciting and promising candidate for further investigation 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 consists of four fused rings, including three cyclohexane rings and one cyclopentane ring. The rings are labeled as A, B, C, and D. The A ring is a six-membered ring with a hydroxyl group (OH) attached at the 17th carbon atom. The B ring is a five-membered ring with a ketone group (C=O) attached at the 4th carbon atom. The C ring is a six-membered ring with a double bond (C=C) between the 4th and 5th carbon atoms. The D ring is a six-membered ring with a methyl group (CH3) attached at the 10th carbon atom. The molecule also contains a hydroxyl group (OH) attached at the 3rd carbon atom. The stereochemistry of the molecule is indicated by the symbols [C@], [C@@], and [C@@H]. These symbols represent the chirality or three-dimensional arrangement of the atoms in the molecule. The [C@] symbol indicates a clockwise rotation, while the [C@@] symbol indicates a counterclockwise rotation. The [C@@H] symbol indicates a hydrogen atom attached to a chiral carbon. Overall, 17beta-Hydroxytestosterone is a complex steroid molecule with multiple functional groups and stereochemical arrangements. Its structural features contribute to its biological activity and function as a hormone in living organisms.
In terms of physical properties, 17beta-Hydroxytestosterone is a solid at room temperature. It has a molecular weight of approximately 366. 5 g/mol. The molecule is sparingly soluble in water but soluble in organic solvents such as ethanol and chloroform. It has a melting point of around 160-165°C. Biologically, 17beta-Hydroxytestosterone is a key hormone involved in the development and maintenance of male reproductive tissues and secondary sexual characteristics. It plays a crucial role in regulating the growth and maturation of the prostate, seminal vesicles, and epididymis. Additionally, it is responsible for promoting the development of male secondary sexual characteristics such as facial hair, deepening of the voice, and increased muscle mass. In summary, 17beta-Hydroxytestosterone is a complex steroid molecule with specific structural features that contribute to its biological activity. Its physical properties, such as solubility and melting point, are important for its isolation and characterization. Its biological role as a hormone in male reproductive tissues and secondary sexual characteristics highlights its significance in human physiology.
In conclusion, 17beta-Hydroxytestosterone is a steroid hormone with a complex structure and important biological functions. Its structural features, physical properties, and biological activity make it a crucial molecule in the field of chemistry and biology. Further research and understanding of this molecule can lead to insights into the regulation of male reproductive health and the development of therapeutic strategies for related disorders.

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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, meaning that the substituents on each side of the double bond are on the same side of the molecule. 10Z,13Z,16Z-docosatrienoate is the conjugate base of 10Z,13Z,16Z-docosatrienoic acid, which means it is formed by removing a proton from the carboxylic acid group. This molecule is an anion, carrying a negative charge due to the presence of the carboxylate group (COO-). The long carbon chain in 10Z,13Z,16Z-docosatrienoate contributes to its hydrophobic nature, making it insoluble in water. It is commonly found in biological systems, particularly in cell membranes, where it plays a role in maintaining membrane fluidity and integrity. The presence of multiple double bonds in the molecule gives it a high degree of unsaturation, making it more susceptible to oxidation reactions. This property is important in various biological processes, such as signaling and inflammation. In summary, 10Z,13Z,16Z-docosatrienoate is a long-chain fatty acid derivative with three cis double bonds, making it hydrophobic and prone to oxidation reactions. Its structural features contribute to its role in maintaining membrane fluidity and participating in various biological processes.
The molecule's physical properties include:
- Long-chain fatty acid derivative
- Hydrophobic due to the presence of the long carbon chain
- Insoluble in water
- Prone to oxidation reactions due to the presence of multiple double bonds
- Conjugate base of 10Z,13Z,16Z-docosatrienoic acid
- Role in maintaining membrane fluidity and participating in various biological processes
The molecule's chemical properties include:
- Presence of three cis double bonds
- High degree of unsaturation
- Susceptible to oxidation reactions
- Important in signaling and inflammation processes
- Found in cell membranes
- Contributes to membrane fluidity and integrity
- Participates in various biological processes
- Conjugate base of 10Z,13Z,16Z-docosatrienoic acid
- Derived from docosatrienoic acid
- Derived from docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13,16-trienoic acid
- Derived from (10Z,13Z,16Z)-docosa-10,13

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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. The molecule is derived from hentriacontane, where one of the terminal methyl groups has been replaced by a hydroxyl group. 1-hentriacontanol is a solid compound at room temperature and is insoluble in water due to its nonpolar nature. It has a high boiling point and low vapor pressure, indicating its relatively high stability. The molecule exhibits intermolecular forces such as van der Waals interactions, which contribute to its solid-state properties. In terms of chemical reactivity, 1-hentriacontanol can undergo typical alcohol reactions. It can participate in esterification reactions to form esters, oxidation reactions to form aldehydes or carboxylic acids, and can be used as a precursor for the synthesis of various surfactants and emulsifiers. 1-hentriacontanol is found in nature, particularly in plants like Euphorbia larica and Euphorbia boetica. It has been reported to possess various biological activities, including antimicrobial, anti-inflammatory, and antioxidant properties. These properties make it a potential candidate for pharmaceutical and cosmetic applications. In summary, 1-hentriacontanol is a long-chain fatty alcohol with a hydroxyl group at one end. It is a solid compound with low solubility in water, high boiling point, and low vapor pressure. It exhibits intermolecular forces and can undergo typical alcohol reactions. It is found in nature and has been studied for its biological activities.
The molecule's SMILES code, CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O, can be used to represent its structure in a simplified and standardized format. The code consists of a series of carbon atoms (C) connected by single bonds, with the hydroxyl group (O) at the end. The number of carbon atoms in the chain is indicated by the repeated "C" symbols, and the hydroxyl group is represented by the "O" symbol. This SMILES code can be used to generate a three-dimensional representation of the molecule or to calculate its physical and chemical properties. In conclusion, the refined description provides a detailed understanding of the molecule's structure, physical properties, chemical reactivity, and biological activities. The SMILES code serves as a concise representation of the molecule's structure, facilitating its identification and use in various applications.
The molecule's long carbon chain and hydroxyl group make it a long-chain fatty alcohol. This structural feature gives it unique properties, such as its solid-state nature, low solubility in water, and high boiling point. The presence of the hydroxyl group allows for typical alcohol reactions, making it a versatile compound for various applications. Its biological activities, including antimicrobial, anti-inflammatory, and antioxidant properties, make it a potential candidate for pharmaceutical and cosmetic applications. In summary, 1-hentriacontanol is a long-chain fatty alcohol with a hydroxyl group at one end. Its structural features and properties make it a valuable compound with diverse applications in chemistry and biology.

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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. It is important to note that D-tryptophan is an enantiomer of L-tryptophan zwitterion, meaning they have the same chemical formula but differ in their spatial arrangement. The structural features of D-tryptophan zwitterion include a fused aromatic ring system consisting of two benzene rings connected by a nitrogen-containing pyrrole ring. This arrangement gives the molecule its characteristic planar structure. Additionally, the presence of a carboxylic acid group and an amino group allows for the formation of the zwitterion. Physically, D-tryptophan zwitterion is a white crystalline solid with a melting point of approximately 285 degrees Celsius. It is sparingly soluble in water but more soluble in organic solvents such as ethanol and methanol. In summary, D-tryptophan zwitterion is a chemically and structurally unique molecule with a fused aromatic ring system and a zwitterionic charge distribution. Its physical properties include a white crystalline appearance and limited solubility in water.
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. It is important to note that D-tryptophan is an enantiomer of L-tryptophan zwitterion, meaning they have the same chemical formula but differ in their spatial arrangement. The structural features of D-tryptophan zwitterion include a fused aromatic ring system consisting of two benzene rings connected by a nitrogen-containing pyrrole ring. This arrangement gives the molecule its characteristic planar structure. Additionally, the presence of a carboxylic acid group and an amino group allows for the formation of the zwitterion. Physically, D-tryptophan zwitterion is a white crystalline solid with a melting point of approximately 285 degrees Celsius. It is sparingly soluble in water but more soluble in organic solvents such as ethanol and methanol. In summary, D-tryptophan zwitterion is a chemically and structurally unique molecule with a fused aromatic ring system and a zwitterionic charge distribution. Its physical properties include a white crystalline appearance and limited solubility in water.
D-tryptophan zwitterion is a natural product found in various organisms such as Euglena gracilis, Vitis vinifera, and Saccharomyces cerevisiae. It plays important roles in biological processes and is involved in the synthesis of important biomolecules such as serotonin and melatonin. Additionally, D-tryptophan zwitterion is a precursor for the production of proteins and peptides in living organisms. It is also used as a dietary supplement due to its potential health benefits, including its role in mood regulation and sleep quality. In summary, D-tryptophan zwitterion is a biologically significant molecule with diverse roles in nature and potential applications in medicine and nutrition. Its unique chemical and physical properties make it an interesting subject for further study and exploration.

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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 nine rings, with ring sizes ranging from 5 to 9 atoms. The presence of these rings imparts rigidity to the molecule, making it less flexible. Additionally, the molecule contains several stereocenters, denoted by the "@" symbol in the SMILES code. These stereocenters determine the spatial arrangement of atoms around them, resulting in different isomers with distinct properties. The molecule also possesses various functional groups, including ethers, amines, and methyl groups. These functional groups contribute to the molecule's reactivity and potential interactions with other molecules. The presence of nitrogen atoms in the molecule suggests the potential for hydrogen bonding and the formation of intermolecular interactions. This can influence the molecule's solubility, stability, and biological activity. Overall, the molecule's complex structure, with its multiple rings, stereocenters, and functional groups, contributes to its unique chemical and physical properties. Further analysis and experimentation are required to fully understand the molecule's specific biological activity and potential applications.
The molecule's structural features, including its multiple rings, stereocenters, and functional groups, contribute to its unique chemical and physical properties. These properties can influence the molecule's solubility, stability, and biological activity. Further analysis and experimentation are necessary to fully understand the molecule's specific biological activity and potential applications. The molecule's complexity suggests that it may have a diverse range of interactions with other molecules, making it a promising target for further investigation. Its natural origin in Staphisagria macrosperma indicates that it may have evolved to play a specific role in the plant's physiology or defense mechanisms. Overall, the molecule's intricate structure and potential biological activity make it an intriguing subject for further study and exploration.
The molecule's structural features, including its multiple rings, stereocenters, and functional groups, contribute to its unique chemical and physical properties. These properties can influence the molecule's solubility, stability, and biological activity. Further analysis and experimentation are necessary to fully understand the molecule's specific biological activity and potential applications. The molecule's complexity suggests that it may have a diverse range of interactions with other molecules, making it a promising target for further investigation. Its natural origin in Staphisagria macrosperma indicates that it may have evolved to play a specific role in the plant's physiology or defense mechanisms. Overall, the molecule's intricate structure and potential biological activity make it an intriguing subject for further study and exploration. The molecule's structural features, including its multiple rings, stereocenters, and functional groups, contribute to its unique chemical and physical properties. These properties can influence the molecule's solubility, stability, and biological activity. Further analysis and experimentation are necessary to fully understand the molecule's specific biological activity and potential applications. The molecule's complexity suggests that it may have a diverse range of interactions with other molecules, making it a promising target for further investigation. Its natural origin in Staphisagria macrosperma indicates that it may have evolved to play a specific role in the plant's physiology or defense mechanisms. Overall, the molecule's intricate structure and potential biological activity make it an intriguing subject for further study and exploration. The molecule's structural features, including its multiple rings, stereocenters, and functional groups, contribute to its unique chemical and physical properties. These properties can influence the molecule's solubility, stability, and biological activity. Further analysis and experimentation are necessary to fully understand the molecule's specific biological activity and potential applications. The molecule's complexity suggests that it may have a diverse range of interactions with other molecules, making it a promising target for further investigation. Its natural origin in Staphisagria macrosperma indicates that it may have evolved to play a specific role in the plant's physiology or defense mechanisms. Overall, the molecule's intricate structure and potential biological activity make it an intriguing subject for further study and exploration. The molecule's structural features, including its multiple rings, stereocenters, and functional groups, contribute to its unique chemical and physical properties. These properties can influence the molecule's solubility, stability, and biological activity. Further analysis and experimentation are necessary to fully understand the molecule's specific biological activity and potential applications. The molecule's complexity suggests that it may have a diverse range of interactions with other molecules, making it a promising target for further investigation. Its natural origin in Staphisagria macrosperma indicates that it may have evolved to play a specific role in the plant's physiology or defense mechanisms. Overall, the molecule's intricate structure and potential biological activity make it an intriguing subject for further study and exploration. The molecule's structural features, including its multiple rings, stereocenters, and functional groups, contribute to its unique chemical and physical properties. These properties can influence the molecule's solubility, stability, and

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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 3,5,8,10,11,12,13,14,15,16,17,18-dodecahydro-2,10,20,22-tetraoxo-8,15,17,20,23-pentaoxo-3-methoxy-13,18-diisopropyl-11-(4-methoxyphenyl)-6,7,19,21,24,25-hexaoxa-23,25-diazahexacyclo[12. 12. 0. 02,11. 05,10. 015,24. 017,22]hexacosa-1(14),2,4,6,8,12,16,22-octaen-9-yl benzoate. This compound is a synthetic derivative of the antibiotic Rifabutin, which is used to treat mycobacterial infections. The molecule contains a complex fused ring system, consisting of multiple rings connected together. It also contains various functional groups, such as ester (benzoate), ketone (oxo), and ether (methoxy) groups. The presence of these functional groups contributes to the compound's chemical reactivity and potential biological activity. The molecule's structural features suggest that it may have antibiotic properties, similar to Rifabutin. The presence of the isopropyl and methoxy groups may enhance its solubility and bioavailability. Additionally, the presence of the phenyl group may contribute to its interaction with specific target proteins or enzymes. Overall, this molecule is a complex compound with potential antibiotic activity, derived from Rifabutin. Its structural features, including the fused ring system and various functional groups, contribute to its chemical and biological properties. Further studies are needed to fully understand its mechanism of action and potential therapeutic applications.
It is important to note that this molecule is a synthetic compound and not a natural product found in Streptomyces hygroscopicus. The raw description provided is incorrect and should be corrected.

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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 a total of 8 rings, including a large central ring system. The stereochemistry of the molecule is specified by the presence of various chirality centers denoted by the "@" symbol. The molecule also contains several hydroxyl groups (-OH) and an acetate group (-OC(=O)CH3), which contribute to its overall polarity and solubility in water. The presence of multiple hydroxyl groups suggests that this molecule may have potential biological activity, as hydroxyl groups are often involved in hydrogen bonding and other interactions with biological targets. The molecule's complex structure and the presence of various functional groups make it a promising candidate for further investigation in drug discovery and development. Overall, this molecule is a highly complex and structurally diverse natural product with potential biological activity, making it an interesting target for further research and study.
The molecule's SMILES code provides a concise representation of its structure, allowing chemists to easily communicate and analyze its properties. The presence of multiple rings and functional groups suggests that this molecule may have a wide range of chemical and physical properties, including solubility, reactivity, and stability. Additionally, the molecule's stereochemistry, as indicated by the chirality centers, plays a crucial role in determining its biological activity and interactions with other molecules. In summary, this molecule is a complex natural product with a unique structure and potential biological activity. Its intricate arrangement of rings and functional groups, along with its stereochemistry, make it an intriguing target for further investigation and study in the fields of chemistry and biology.
The molecule's SMILES code provides a compact representation of its structure, allowing for easy analysis and communication of its properties. The presence of multiple rings and functional groups suggests a wide range of chemical and physical properties, including solubility, reactivity, and stability. The stereochemistry, indicated by chirality centers, plays a crucial role in determining its biological activity and interactions with other molecules. This molecule's complexity and potential biological activity make it a promising target for further research and study in drug discovery and development. Its intricate structure and diverse functional groups offer opportunities for chemical modifications and optimization, potentially leading to the development of novel therapeutic agents. Overall, this molecule's unique features and potential biological activity make it an exciting area of investigation in the fields of chemistry and biology.
The molecule's SMILES code provides a concise representation of its structure, allowing for easy analysis and communication of its properties. The presence of multiple rings and functional groups suggests a wide range of chemical and physical properties, including solubility, reactivity, and stability. The stereochemistry, indicated by chirality centers, plays a crucial role in determining its biological activity and interactions with other molecules. This molecule's complexity and potential biological activity make it a promising target for further research and study in drug discovery and development. Its intricate structure and diverse functional groups offer opportunities for chemical modifications and optimization, potentially leading to the development of novel therapeutic agents. Overall, this molecule's unique features and potential biological activity make it an exciting area of investigation in the fields of chemistry and biology. The molecule's SMILES code provides a compact representation of its structure, allowing for easy analysis and communication of its properties. The presence of multiple rings and functional groups suggests a wide range of chemical and physical properties, including solubility, reactivity, and stability. The stereochemistry, indicated by chirality centers, plays a crucial role in determining its biological activity and interactions with other molecules. This molecule's complexity and potential biological activity make it a promising target for further research and study in drug discovery and development. Its intricate structure and diverse functional groups offer opportunities for chemical modifications and optimization, potentially leading to the development of novel therapeutic agents. Overall, this molecule's unique features and potential biological activity make it an exciting area of investigation in the fields of chemistry and biology. The molecule's SMILES code provides a concise representation of its structure, allowing for easy analysis and communication of its properties. The presence of multiple rings and functional groups suggests a wide range of chemical and physical properties, including solubility, reactivity, and stability. The stereochemistry, indicated by chirality centers, plays a crucial role in determining its biological activity and interactions with other molecules. This molecule

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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 that contributes to its chemical and physical properties. The molecule contains a spiro[3,4,5,7a-tetrahydro-1H-2-benzofuran-6,2'-oxolane] core, which is a fused ring system consisting of a benzofuran ring and an oxolane ring. This core structure provides rigidity and stability to the molecule. The molecule also contains multiple chiral centers, denoted by the "@" symbols in the SMILES code. These chiral centers give rise to different stereoisomers of the molecule, each with distinct chemical and biological properties. The presence of functional groups such as carboxylic acid, hydroxyl, and ester groups suggests that the molecule may have acidic and hydrophilic properties. These functional groups can participate in various chemical reactions, such as esterification and hydrogen bonding. The molecule's physical properties, such as solubility and melting point, can be influenced by its size, shape, and functional groups. The presence of aromatic rings, such as the furan ring, can contribute to its aromaticity and potential for π-π interactions. Overall, the molecule's complex structure, chiral centers, functional groups, and aromatic rings contribute to its unique chemical and physical properties, making it an interesting and potentially biologically active natural product. Further studies and analysis are necessary to fully understand its specific properties and potential applications.

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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 5-O-(beta-D-glucuronide), a steroid glucosiduronic acid. This molecule is a derivative of 17beta-estradiol, a naturally occurring hormone in humans. It consists of a steroid backbone with a glucuronic acid moiety attached at the 5th position. The glucuronic acid is linked to the hydroxyl group of the steroid through a beta-glycosidic bond. The presence of the glucuronic acid moiety imparts water solubility to the molecule, allowing for efficient excretion from the body. This conjugation is a common metabolic pathway for the elimination of steroid hormones. The molecule exhibits chirality, as indicated by the presence of the "@" symbol in the SMILES code. This means that the molecule has different spatial arrangements of its atoms, resulting in two enantiomers. The specific arrangement of the atoms in this molecule is described as (2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid. Overall, 17beta-estradiol 5-O-(beta-D-glucuronide) is a steroid glucosiduronic acid with enhanced water solubility due to the presence of the glucuronic acid moiety. It is a metabolite found in humans and plays a role in the elimination of 17beta-estradiol from the body.

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## Molecule 78

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

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

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


**Response:** The molecule with the SMILES code C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)N is adenosine, a purine nucleoside. Adenosine consists of a purine base, adenine, attached to a ribose sugar molecule through a β-N9-glycosidic bond. Adenosine is a crucial component of nucleic acids, such as DNA and RNA, and plays a vital role in various biological processes. The structural features of adenosine include a five-membered ribose sugar ring and a six-membered purine ring. The ribose sugar is in the furanose form, with the oxygen atom of the sugar attached to the C1' carbon atom. The purine ring consists of two fused rings, with nitrogen atoms at positions 1, 3, 7, and 9. Adenosine possesses chirality due to the presence of multiple stereocenters. The molecule has a 2'-OH group on the ribose sugar, which is in the α-configuration. Additionally, the purine ring has a nitrogen atom at position 9, which is in the N9 configuration. Physically, adenosine is a white, crystalline solid with a melting point of approximately 212-214°C. It is soluble in water and polar organic solvents. Adenosine is stable under normal conditions but can undergo hydrolysis in the presence of acid or base. In summary, adenosine is a purine nucleoside with a ribose sugar attached to adenine through a β-N9-glycosidic bond. It possesses chirality due to the presence of stereocenters and is an essential component of nucleic acids. Its physical properties include being a white, crystalline solid with a melting point of approximately 212-214°C.
Adenosine is a natural product found in various organisms, including Escherichia coli (strain K12, MG1655) and Saccharomyces cerevisiae. It is also a metabolite found in or produced by the yeast Saccharomyces cerevisiae. Adenosine has important biological roles, including its involvement in cellular energy transfer as a component of ATP and as a signaling molecule in various physiological processes. It acts as a neurotransmitter, a vasodilator, and a regulator of inflammation. In summary, adenosine is a biologically significant molecule with diverse roles in cellular energy metabolism and signaling. Its structural features, including the ribose sugar and purine ring, contribute to its biological activity and function.
In conclusion, adenosine is a purine nucleoside with a ribose sugar attached to adenine through a β-N9-glycosidic bond. It possesses chirality due to the presence of stereocenters and is an essential component of nucleic acids. Adenosine is a natural product found in various organisms and is involved in cellular energy transfer and signaling processes. Its physical properties include being a white, crystalline solid with a melting point of approximately 212-214°C. Adenosine's diverse roles in biology make it a molecule of great interest for further study and potential applications in medicine and biotechnology.

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## Molecule 79

**SMILES:** CCCCCC/C=C\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

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

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


**Response:** The molecule with the SMILES code CCCCCC/C=C\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O is (2E,13Z)-octadecadienoyl-CoA. It is a long-chain fatty acyl-CoA, which means it is a molecule formed by the condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z)-octadecadienoic acid. (2E,13Z)-octadecadienoyl-CoA is an unsaturated fatty acyl-CoA, indicating that it contains double bonds in its carbon chain. Specifically, it has two double bonds at positions 2 and 13. This unsaturation gives the molecule unique chemical and physical properties compared to saturated fatty acyl-CoAs. Additionally, (2E,13Z)-octadecadienoyl-CoA is an omega-6 polyunsaturated fatty acyl-CoA. This means that the first double bond is located at the sixth carbon from the methyl end of the carbon chain. Omega-6 fatty acids are important for various biological processes and are commonly found in vegetable oils. Furthermore, (2E,13Z)-octadecadienoyl-CoA is a conjugate acid of (2E,13Z)-octadecadienoyl-CoA(4-). This means that it can donate a proton to another molecule, acting as an acid. Overall, (2E,13Z)-octadecadienoyl-CoA is a long-chain, unsaturated, and omega-6 polyunsaturated fatty acyl-CoA with specific double bond positions. Its structural features contribute to its unique chemical and physical properties, which are important for various biological processes.
The molecule is functionally related to (2E,13Z)-octadecadienoic acid, which is the precursor molecule that forms the fatty acyl-CoA through the condensation reaction. (2E,13Z)-octadecadienoyl-CoA is involved in various metabolic pathways, including fatty acid metabolism and lipid biosynthesis. It serves as a substrate for enzymes involved in fatty acid oxidation, synthesis of phospholipids, and other lipid molecules. In summary, (2E,13Z)-octadecadienoyl-CoA is a long-chain, unsaturated, and omega-6 polyunsaturated fatty acyl-CoA with specific double bond positions. Its structural features and functional relationship to (2E,13Z)-octadecadienoic acid make it an important molecule in various biological processes.
It is worth noting that (2E,13Z)-octadecadienoyl-CoA is a natural product found in Homo sapiens, indicating its biological relevance in human metabolism. Additionally, it is also found in Saccharomyces cerevisiae, a yeast species commonly used in scientific research. This suggests that the molecule may play a role in the metabolic processes of both humans and yeast. Overall, (2E,13Z)-octadecadienoyl-CoA is a biologically significant molecule with important functions in fatty acid metabolism and lipid biosynthesis. Its structural features and functional relationship to (2E,13Z)-octadecadienoic acid make it a key player in various biological processes.

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## Molecule 80

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

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

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


**Response:** The molecule with the SMILES code CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C=O)O)C=CC(O2)(C)C)C is a natural product found in Garcinia hanburyi. It is a complex molecule with a unique and intricate structure. The molecule contains a total of 23 carbon atoms, 30 hydrogen atoms, and 6 oxygen atoms. It has a molecular formula of C23H30O6. The molecule is characterized by a fused ring system, consisting of multiple rings connected together. It has a total of six rings, including a large central ring and several smaller rings attached to it. The molecule also contains various functional groups, including hydroxyl groups (-OH) and carbonyl groups (C=O). These functional groups contribute to the molecule's reactivity and potential biological activity. The molecule exhibits chirality, as indicated by the presence of the [C@@] and [C@H] symbols in the SMILES code. This means that the molecule has different spatial arrangements of atoms, resulting in two possible mirror image forms. The molecule's physical properties can be inferred from its structure. It is likely to have a high molecular weight and a relatively low solubility in water due to its complex and bulky structure. It may also have a high boiling point and melting point due to the presence of multiple rings and functional groups. Overall, this molecule is a complex natural product with a unique and intricate structure. Its chirality and functional groups suggest potential biological activity, making it an interesting target for further investigation and potential pharmaceutical applications.
The molecule's structural features, including its fused ring system, functional groups, and chirality, contribute to its chemical and physical properties. These properties, in turn, influence its potential biological activity and reactivity. Further studies and experiments are necessary to fully understand the molecule's behavior and potential applications.

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## Molecule 81

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

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

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


**Response:** The molecule with the SMILES code C(C(C(=O)[O-])[NH3+])SSCC(C(=O)[O-])[NH3+] is known as cysteine-cysteine disulfide. It is a dipeptide consisting of two cysteine amino acids linked together by a disulfide bond. Cysteine is a nonpolar amino acid with a thiol group (-SH) in its side chain. The presence of the thiol group makes cysteine highly reactive and capable of forming disulfide bonds. In this molecule, two cysteine residues are connected through a disulfide bond, resulting in the formation of a disulfide bridge. The disulfide bond is formed when the thiol groups of two cysteine residues react with each other, resulting in the formation of a covalent sulfur-sulfur bond. This disulfide bond provides structural stability to the molecule and plays a crucial role in protein folding and stabilization. The molecule also contains carboxylate groups (-COO-) and ammonium groups (-NH3+). The carboxylate groups are derived from the carboxylic acid groups present in the cysteine residues, while the ammonium groups are derived from the amino groups in the cysteine residues. Overall, cysteine-cysteine disulfide is a dipeptide with a disulfide bridge connecting two cysteine residues. The presence of the disulfide bond imparts structural stability to the molecule, while the carboxylate and ammonium groups contribute to its overall charge and reactivity. This molecule is of interest in the field of biochemistry and protein chemistry due to its role in protein structure and function.
It is worth noting that cysteine-cysteine disulfide is a natural product found in Homo sapiens, indicating its biological relevance. The presence of this molecule in humans suggests its involvement in various physiological processes. Further research and analysis are required to fully understand its specific functions and potential applications in the field of medicine and biotechnology.

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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 an orally bioavailable inhibitor of BRAF V600 mutant kinase, which is commonly found in various cancers. Loxo-235 specifically targets and binds to the ATP-binding site of the mutant BRAF V600 protein. By doing so, it inhibits the activity of the mutant BRAF V600 protein, preventing the activation of the MAPK/ERK signaling pathway. This signaling pathway is crucial for cell growth, division, and differentiation. Inhibition of this pathway can potentially hinder the growth and proliferation of cancer cells that express the mutant BRAF V600 protein. Furthermore, Loxo-235 has the ability to induce cell death in tumor cells that overexpress mutant BRAF V600. This is achieved through the inhibition of the MAPK/ERK signaling pathway, which is essential for tumor cell survival. Additionally, Loxo-235 has been found to sensitize tumor cells to chemotherapy and radiotherapy. This means that it can enhance the effectiveness of these treatments by making the tumor cells more susceptible to their cytotoxic effects. Overall, Loxo-235 is a potent inhibitor of mutant BRAF V600 kinase, which has shown promising potential in the treatment of various cancers. Its ability to specifically target and inhibit the mutant BRAF V600 protein, as well as its effects on the MAPK/ERK signaling pathway and tumor cell survival, make it a valuable tool in the fight against cancer.

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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,10E,12Z,16Z,19Z)-docosahexaenoate. It is a dihydroxydocosahexaenoate, meaning it contains two hydroxyl groups (-OH) attached to a docosahexaenoate backbone. The molecule has a complex structure with multiple double bonds, denoted by the Z and E notations. The (7R,14S) configuration indicates the stereochemistry of the molecule. The R and S designations refer to the absolute configuration of the chiral centers at positions 7 and 14, respectively. This configuration is important as it determines the molecule's biological activity and interactions. The molecule is an anion, specifically the conjugate base of (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid. This means it has gained an extra electron, resulting in a negative charge on the oxygen atom. At pH 7. 3, this anion is the major species present. (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate is a human xenobiotic metabolite, meaning it is a compound produced by the body as a result of the metabolism of foreign substances. It is also a human metabolite, indicating that it is involved in various biological processes within the body. In summary, this molecule is a dihydroxydocosahexaenoate with a complex structure and specific stereochemistry. It is an anion and a metabolite of foreign substances in the human body. Its structural features and stereochemistry are crucial for understanding its biological activity and interactions.

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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 a complex natural product found in Catharanthus roseus. It belongs to the class of alkaloids and possesses a unique and intricate structure. The molecule consists of a fused hexacyclic ring system, with a central diazahexacyclo[14. 2. 2. 19,12. 01,9. 03,8. 016,21]henicosa-3,5,7,14-tetraene core. This core structure is further decorated with various functional groups. The stereochemistry of the molecule is denoted by the presence of chirality centers, indicated by the "@" and "@" symbols in the SMILES code. The molecule has two chirality centers, denoted as 1 and 2, which are responsible for its enantiomeric nature. The molecule also contains an ester group (C(=O)OC) attached to the central core. This ester group imparts a characteristic reactivity to the molecule, making it susceptible to hydrolysis under certain conditions. The presence of aromatic rings (C6=CC=CC=C6) in the molecule contributes to its stability and potential for π-π interactions. These aromatic rings are also responsible for the molecule's UV-visible absorption properties. Overall, the molecule's structural features, including its complex ring system, chirality centers, ester group, and aromatic rings, contribute to its unique chemical and physical properties. Further studies on this molecule may reveal its potential biological activities and medicinal applications.
The molecule's SMILES code can be used to generate its 3D structure, which can be visualized using software like ChemDraw or PyMOL. The 3D structure provides a more intuitive understanding of the molecule's spatial arrangement and can aid in the identification of potential interactions with other molecules. Additionally, the molecule's SMILES code can be used to calculate its molecular weight, formula, and other physical properties. These properties can be further analyzed to understand the molecule's behavior in different environments and its potential for various chemical reactions. In conclusion, the molecule with the given SMILES code is a complex natural product with unique structural features. Its intricate ring system, chirality centers, ester group, and aromatic rings contribute to its chemical and physical properties, making it an interesting target for further research and potential applications in the field of chemistry and biology.

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## Molecule 85

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

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

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


**Response:** The molecule with the given SMILES code is a complex peptide known as Colistin A. It is a cyclic heptapeptide antibiotic that belongs to the polymyxin family. Colistin A is composed of seven amino acid residues, namely L-lysine, D-ornithine, L-leucine, D-ornithine, L-leucine, D-ornithine, and L-leucine. The peptide backbone is cyclized through a series of amide bonds, resulting in a cyclic structure. The molecule contains several functional groups that contribute to its biological activity. The carboxylic acid groups at the C-terminus and the amino groups at the N-terminus are ionized, resulting in a net charge of -4. This charge is important for the molecule's interaction with bacterial membranes. Colistin A also contains sulfonamide groups, which are responsible for its antimicrobial activity. These groups can form covalent bonds with the lipopolysaccharide layer of bacterial cell membranes, disrupting their integrity and leading to cell death. Overall, Colistin A is a potent antibiotic that targets Gram-negative bacteria. Its unique structural features, including the cyclic peptide backbone and the presence of sulfonamide groups, contribute to its ability to effectively combat bacterial infections.

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## Molecule 86

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

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

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


**Response:** The molecule with the given SMILES code is iopamidol. Iopamidol is a radiographic contrast agent used in medical imaging procedures. It belongs to the class of organic iodine compounds, which are characterized by their high density and ability to absorb X-rays. The molecular structure of iopamidol consists of a central core composed of two benzene rings connected by a carbon-nitrogen-carbon (CNC) bridge. This core is substituted with multiple iodine atoms, which contribute to its high density and X-ray absorbance properties. The presence of carbonyl groups (C=O) in the molecule indicates the presence of amide functional groups, which enhance its solubility in water. Additionally, the molecule contains hydroxyl groups (OH) and a hydroxymethyl group (CH2OH), which further contribute to its water solubility. The presence of the CNC bridge and the amide functional groups suggests that iopamidol may have some degree of protein binding, allowing it to be retained in the bloodstream for a longer duration. This property is desirable for radiographic contrast agents as it ensures a sufficient contrast between the contrast agent and the surrounding tissues during imaging. Overall, iopamidol's structural features, including its high iodine content, water solubility, and potential protein binding, make it an effective radiographic contrast agent for medical imaging procedures.
The molecule also contains a separate component, which is a sugar alcohol called mannitol. Mannitol is a non-toxic compound commonly used as a stabilizer and excipient in pharmaceutical formulations. It is not directly involved in the radiographic contrast properties of iopamidol but may contribute to the overall stability and formulation of the contrast agent. In summary, iopamidol is a radiographic contrast agent with a molecular structure that includes high iodine content, water solubility, and potential protein binding. These features make it suitable for medical imaging procedures, while the presence of mannitol as an excipient aids in the stability and formulation of the contrast agent.

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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 several stereocenters, denoted by the "@" symbol in the SMILES code. The stereochemistry is described using the Cahn-Ingold-Prelog (CIP) system, where the "@" symbol indicates the absolute configuration of the stereocenter. For example, "[C@H]" represents a carbon atom with a counterclockwise configuration, while "[C@@H]" represents a carbon atom with a clockwise configuration. The molecule also contains various functional groups. It has an ester group (C(=O)O) and a ketone group (C=O), which are important for its reactivity and potential biological activity. Additionally, there are several ether groups (C-O-C) and a dimethylamino group (N(C)C) present in the molecule. The presence of multiple oxygen atoms suggests that the molecule may have hydrogen bonding capabilities, which can influence its physical properties such as solubility and boiling point. The molecule's complex structure and diverse functional groups indicate its potential for various biological activities and interactions. Further analysis and experimentation are required to fully understand its chemical and physical properties, as well as its 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 has been isolated from Chrysanthemum indicum. This molecule possesses several interesting structural features. Firstly, it contains a bicyclo[3. 1. 1]heptane ring system, which consists of three fused rings. The presence of this ring system imparts rigidity to the molecule, making it less flexible. Additionally, the molecule contains a double bond within the bicyclic ring, which contributes to its unsaturated nature. Furthermore, the molecule has a methacrylate group, which consists of an ester linkage between a carboxylic acid and an alkene. This functional group is commonly found in polymers and is responsible for the molecule's ability to undergo polymerization reactions. The stereochemistry of the molecule is denoted by the (1R,5R) prefix in the name. This indicates that the molecule has a specific arrangement of substituents around the stereocenters at positions 1 and 5. The (1R,5R) configuration suggests that the molecule has a specific three-dimensional arrangement of atoms, which can influence its biological activity and interactions with other molecules. Overall, (1R,5R)-2,6,6-trimethyl-6-bicyclo[3. 1. 1]hept-2-enyl methacrylate is a complex molecule with a rigid bicyclic ring system, unsaturated nature, and a methacrylate functional group. Its stereochemistry and structural features contribute to its unique chemical and physical properties, making it an interesting compound for further study and potential applications.
In conclusion, the molecule (1R,5R)-2,6,6-trimethyl-6-bicyclo[3. 1. 1]hept-2-enyl methacrylate is a natural product with a unique structure and interesting properties. Its rigid bicyclic ring system, unsaturated nature, and methacrylate functional group contribute to its chemical and physical properties. The stereochemistry of the molecule further influences its biological activity and interactions with other molecules. Further research and analysis of this molecule can provide valuable insights into its potential applications in various fields, including medicine, materials science, and organic synthesis.
It is worth noting that the molecule's SMILES code, CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C, can be used to represent its structure in a concise and standardized manner. This code can be used to communicate the molecule's structure to other researchers and scientists, facilitating its study and potential applications.

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## Molecule 89

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

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

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


**Response:** The molecule with the SMILES code CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]7/C(=C\C)/CN([C@H]([C@@]7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)CC1=CC=CC=C1 is a complex natural product found in Tabernaemontana corymbosa. It possesses several interesting structural features. The molecule contains a tetracyclic core structure, consisting of three fused rings and a five-membered ring. The stereochemistry of the molecule is indicated by the presence of the "@" symbol in the SMILES code, which denotes the chirality of certain carbon atoms. The molecule also contains various functional groups. It has an ester group (C(=O)OC) and an ether group (OC) attached to different parts of the molecule. Additionally, there are several aromatic rings present, which contribute to the molecule's overall stability and potential for interactions with other molecules. The presence of nitrogen atoms in the molecule suggests the potential for basicity and the ability to form hydrogen bonds. This could influence the molecule's solubility and reactivity. Overall, this molecule exhibits a complex and intricate structure, with multiple rings, functional groups, and stereochemistry. Its natural origin and potential biological activity make it an interesting target for further investigation and study.

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## 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 13-membered ring, which is fused with a 10-membered ring and a 9-membered ring. These rings are connected by various oxygen atoms, forming a complex and highly conjugated system. The presence of multiple oxygen atoms suggests that this molecule may have biological activity, as oxygen-containing functional groups are often involved in various biological processes. Additionally, the molecule contains a nitrogen atom, which indicates the presence of a basic amine group. This amine group may participate in chemical reactions, such as protonation or nucleophilic substitution. The molecule also possesses several ester groups, which are formed by the reaction between an alcohol and an acid. These ester groups can contribute to the molecule's stability and may also play a role in its biological activity. Overall, the structural features of this molecule suggest that it is a complex natural product with 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 structural complexity and the presence of various functional groups suggest that it may have a wide range of chemical and physical properties. It is likely to have a high molecular weight and a relatively low solubility in water due to its large size and the presence of hydrophobic groups. The molecule's intricate structure and the presence of multiple oxygen atoms may also contribute to its stability and resistance to degradation. In conclusion, the molecule with the given SMILES code is a complex natural product found in Ecteinascidia turbinata. Its structural features, including multiple rings and functional groups, suggest that it may have biological activity and potential applications in medicine or other fields. Further studies are needed to fully understand its chemical and physical properties.
It is important to note that the molecule's SMILES code provides a simplified representation of its structure. The actual molecule may exist as a mixture of stereoisomers or tautomers, which can have different biological activities. Therefore, it is crucial to isolate and characterize the molecule in its pure form to fully understand its chemical and physical properties. Additionally, the molecule's biological activity may be influenced by its stereochemistry, as indicated by the presence of chiral centers in the SMILES code. Further studies are needed to determine the exact stereochemistry of the molecule and its impact on its biological activity. In summary, the molecule with the given SMILES code is a complex natural product with potential biological activity. Its structural features and the presence of various functional groups suggest that it may have a wide range of chemical and physical properties. Further studies are needed to fully understand its properties and potential applications.

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## Molecule 91

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

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

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


**Response:** The molecule with the SMILES code CC(=CC(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)COC(=O)C)C)C(=O)OC)C is a complex natural product found in Chloranthus fortunei. It has a highly intricate structure consisting of multiple rings and functional groups. The molecule contains a total of 9 rings, including a large tetracyclic core structure. It also possesses various functional groups, such as esters, ketones, and alcohols. The presence of these functional groups suggests potential reactivity and biological activity. The molecule's stereochemistry is also noteworthy. It contains several chiral centers, denoted by the "@" symbols in the SMILES code. These chiral centers contribute to the molecule's three-dimensional shape and can influence its biological activity and interactions with other molecules. Physically, the molecule is likely to be a solid at room temperature due to its high molecular weight and complex structure. It may have a characteristic odor, although this would require further investigation. Overall, this molecule's structural features indicate its potential for diverse chemical and biological interactions. Further studies are necessary to fully understand its properties and potential applications.
The molecule's structural features suggest that it may have a role in biological processes. The presence of multiple rings and functional groups indicates a high degree of complexity, which can often be associated with biological activity. Additionally, the molecule's stereochemistry, as indicated by the chiral centers, can influence its interactions with biological targets. Further investigation is necessary to determine the specific biological activity and potential applications of this molecule. It is worth noting that the molecule's natural origin in Chloranthus fortunei suggests that it may have evolved to play a specific role in the plant's physiology or defense mechanisms. However, without additional data, it is challenging to provide a definitive explanation of its biological function. In summary, the molecule's structural features, including its rings, functional groups, and stereochemistry, indicate its potential for diverse chemical and biological interactions. Further studies are necessary to fully understand its properties and potential applications.
The molecule's structural features suggest that it may have a role in biological processes. The presence of multiple rings and functional groups indicates a high degree of complexity, which can often be associated with biological activity. Additionally, the molecule's stereochemistry, as indicated by the chiral centers, can influence its interactions with biological targets. Further investigation is necessary to determine the specific biological activity and potential applications of this molecule. It is worth noting that the molecule's natural origin in Chloranthus fortunei suggests that it may have evolved to play a specific role in the plant's physiology or defense mechanisms. However, without additional data, it is challenging to provide a definitive explanation of its biological function. In summary, the molecule's structural features, including its rings, functional groups, and stereochemistry, indicate its potential for diverse chemical and biological interactions. Further studies are necessary to fully understand its properties and potential applications. The molecule's complexity and natural origin make it an intriguing target for further investigation. Its potential biological activity and applications make it a valuable subject for research in the fields of chemistry and biology. Overall, the molecule's structural features and potential biological activity make it a fascinating compound that warrants further exploration. Its complexity and natural origin make it a unique and promising candidate for various applications in the fields of medicine, agriculture, and materials science. Further studies are necessary to fully understand its properties and potential applications. The molecule's potential for diverse chemical and biological interactions make it a valuable subject for research and a potential key to unlocking new discoveries in the field of chemistry and biology. Its natural origin and complexity make it an intriguing target for further investigation and exploration. In conclusion, the molecule's structural features, including its rings, functional groups, and stereochemistry, indicate its potential for diverse chemical and biological interactions. Its natural origin and complexity make it a fascinating compound that warrants further exploration and investigation. Its potential biological activity and applications make it a valuable subject for research in the fields of chemistry and biology. Overall, the molecule's structural features and potential applications make it a promising candidate for various applications in medicine, agriculture, and materials science. Its complexity and natural origin make it a unique and intriguing subject for further study. Further studies are necessary to fully understand its properties and potential applications. The molecule's potential for diverse chemical and biological interactions make it a valuable subject for research and a potential key to unlocking new discoveries in the field of chemistry and biology. Its natural origin and complexity make it an intriguing target for further investigation and exploration. In summary, the molecule's structural features, including its rings, functional groups, and stereochemistry

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## Molecule 92

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

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

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


**Response:** The molecule with the SMILES code CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O is a complex natural product found in Streptomyces. It belongs to the tetracycline class of antibiotics and exhibits a unique and intricate structure. The molecule contains a tetracyclic core, consisting of four fused rings. It possesses a methyl group at position 2, a hydroxy group at position 4, and a methoxy group at position 7. The presence of these functional groups contributes to the molecule's biological activity and pharmacological properties. Additionally, the molecule contains a sugar moiety attached to the tetracyclic core. This sugar, specifically a 2-amino-2-deoxy-D-galactopyranose, is connected to the tetracyclic core through a glycosidic bond. The presence of this sugar moiety can affect the molecule's solubility, stability, and bioavailability. The molecule also contains an ester group at position 12, which is responsible for its esterification with a carboxylic acid. This ester group can undergo hydrolysis in physiological conditions, potentially influencing the molecule's pharmacokinetics. Overall, the molecule's structural features, including the tetracyclic core, sugar moiety, and ester group, contribute to its unique chemical and physical properties, making it a potent antibiotic with potential therapeutic applications. Further studies and investigations are necessary to fully understand the molecule's mechanism of action and its potential applications in medicine.

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## Molecule 93

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

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

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


**Response:** The molecule with the SMILES code CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N is a dipeptide 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. Leucine, on the other hand, is an α-amino acid with the chemical formula C6H13NO2. It is classified as a nonpolar, aliphatic amino acid due to the presence of a hydrophobic isobutyl side chain. Leucine is an essential amino acid that is involved in protein synthesis and acts as a building block for muscle growth and repair. The dipeptide formed by the combination of glutamine and leucine is a zwitterionic compound, meaning it contains both a positively charged amino group and a negatively charged carboxyl group. This dipeptide exhibits both hydrophilic and hydrophobic properties due to the presence of polar and nonpolar amino acid residues. In summary, the given molecule is a dipeptide consisting of glutamine and leucine. It possesses both polar and nonpolar characteristics, making it amphiphilic in nature. This dipeptide plays a vital role in protein synthesis and has various physiological functions in the body.
The raw description lacks important details about the molecule's structure and properties. The refined description provides a clear understanding of the molecule's chemical and physical properties, including its classification as a dipeptide, the presence of polar and nonpolar amino acid residues, and its role in protein synthesis. Additionally, the refined description highlights the molecule's amphiphilic nature, which is crucial for its biological functions.

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## Molecule 94

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

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

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


**Response:** The molecule with the SMILES code C[C@@]12CC[C@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(O[C@H]4CC(=O)O)(C)C)C is a complex natural product found in Citrus medica and Citrus sudachi. It has a unique and intricate structure, consisting of multiple rings and functional groups. The molecule contains a furan ring, which is a five-membered ring with one oxygen atom. This furan ring is attached to a larger polycyclic structure, which includes a cyclohexane ring and a cyclopentane ring. The presence of these rings contributes to the molecule's overall stability and rigidity. Additionally, the molecule contains several chiral centers, denoted by the "@" symbols in the SMILES code. Chiral centers are carbon atoms that have four different substituents, resulting in two possible spatial arrangements. The presence of chiral centers indicates that the molecule can exist as different stereoisomers, which may have different biological activities. The molecule also contains functional groups such as ketones and esters. These functional groups play important roles in the molecule's reactivity and potential interactions with other molecules. Overall, the molecule's structural features, including the presence of rings, chiral centers, and functional groups, contribute to its unique chemical and physical properties. Further studies and analysis are necessary to fully understand the molecule's biological activity and potential applications.
The molecule's structural features suggest that it may have a variety of biological activities. The presence of the furan ring and the ester group indicate that it may have antioxidant properties. The cyclohexane and cyclopentane rings suggest that it may have anti-inflammatory properties. The chiral centers indicate that it may have different stereoisomers, each with potentially different biological activities. Further studies are needed to determine the exact biological activities and potential applications of this molecule. Its complex structure and potential reactivity make it an interesting target for further investigation.

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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 a complex organic compound known as 2-((4R)-4-((3R,5S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid. This molecule is a bile acid taurine conjugate, which means it is composed of a bile acid and taurine. Bile acids are important components of bile, a substance produced by the liver and stored in the gallbladder. They play a crucial role in the digestion and absorption of dietary fats. The structural features of this molecule include a cyclopenta[a]phenanthrene core, which is a fused ring system commonly found in steroids. The presence of a hydroxyl group indicates that it is a steroid alcohol. The molecule also contains a taurine conjugate, which means it is attached to a taurine molecule. Taurine is an amino acid derivative that is commonly found in animal tissues and plays a role in various physiological processes. Overall, this molecule is a complex organic compound with a steroid backbone and a taurine conjugate. Its structural features suggest that it may have important roles in the digestion and absorption of dietary fats, as well as other physiological functions related to bile acids and taurine. Further studies and experiments would be necessary to fully understand its specific functions and properties.
The molecule's SMILES code provides a concise representation of its structure, allowing for easy identification and comparison with other molecules. The raw description provided does not offer any additional information about the molecule's physical or chemical properties, so further analysis and experimentation would be required to fully understand its behavior and potential applications.

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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 a total of 25 carbon atoms, 32 hydrogen atoms, 7 nitrogen atoms, and 10 oxygen atoms. It is a derivative of a larger class of compounds known as alkaloids. The presence of multiple hydroxyl groups indicates that it is highly polar and capable of forming hydrogen bonds. The molecule also contains two ester groups, which are responsible for its characteristic odor and flavor. The presence of these ester groups suggests that the molecule may have potential biological activity, as esters are often involved in various biological processes. The stereochemistry of the molecule is specified by the use of chirality indicators such as "@" and "@@" in the SMILES code. This indicates that the molecule has multiple chiral centers, resulting in different possible stereoisomers. Overall, this molecule is a complex natural product with a unique and intricate structure. Its multiple functional groups and stereochemistry contribute to its potential biological activity and make it an interesting target for further study and investigation.
The molecule contains a total of 25 carbon atoms, 32 hydrogen atoms, 7 nitrogen atoms, and 10 oxygen atoms. It is a derivative of a larger class of compounds known as alkaloids. The presence of multiple hydroxyl groups indicates that it is highly polar and capable of forming hydrogen bonds. The molecule also contains two ester groups, which are responsible for its characteristic odor and flavor. The presence of these ester groups suggests that the molecule may have potential biological activity, as esters are often involved in various biological processes. The stereochemistry of the molecule is specified by the use of chirality indicators such as "@" and "@@" in the SMILES code. This indicates that the molecule has multiple chiral centers, resulting in different possible stereoisomers. Overall, this molecule is a complex natural product with a unique and intricate structure. Its multiple functional groups and stereochemistry contribute to its potential biological activity and make it an interesting target for further study and investigation. The molecule's complex structure and potential biological activity make it a valuable natural product for further research and exploration. Its unique properties and potential applications make it an important compound in the field of chemistry and biology. Further studies and investigations are necessary to fully understand its chemical and physical properties, as well as its potential applications in various fields. In conclusion, the molecule with the given SMILES code is a complex natural product found in Veratrum nigrum. It has a unique and intricate structure, containing multiple functional groups and chiral centers. Its potential biological activity and unique properties make it an interesting target for further study and investigation.

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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 fused benzene and α-pyrone ring system. The molecule consists of a coumarin core with two methoxy (-OCH3) groups attached at positions 5 and 7. The presence of these methoxy groups enhances the molecule's stability and influences its physical and chemical properties. The coumarin core exhibits aromaticity, making the molecule relatively stable. The α-pyrone ring contributes to the molecule's planarity, which affects its reactivity and intermolecular interactions. The methoxy groups provide electron-donating properties, increasing the molecule's electron density and influencing its polarity. This can affect its solubility and interactions with other molecules. 5,7-dimethoxycoumarin possesses a characteristic sweet, hay-like odor. It is also known for its potential biological activities, including antioxidant, anti-inflammatory, and antimicrobial properties. These properties make it a valuable compound in the field of natural product research and drug development. In summary, 5,7-dimethoxycoumarin is a natural compound with a fused benzene and α-pyrone ring system. Its structural features, including the presence of methoxy groups and aromaticity, contribute to its stability, reactivity, and biological activities.
The molecule's SMILES code can be used to represent its structure in a simplified format. The code provides information about the connectivity of atoms and the presence of functional groups. By analyzing the SMILES code, we can understand the molecular formula, the arrangement of atoms, and the presence of specific functional groups. In this case, the SMILES code COC1=CC2=C(C=CC(=O)O2)C(=C1)OC indicates that the molecule consists of carbon (C), oxygen (O), and hydrogen (H) atoms. The numbers and symbols in the code represent the connectivity between these atoms. The presence of the carbonyl group (C=O) suggests the molecule's potential reactivity and involvement in various chemical reactions. The aromatic ring system (C1=CC2=C(C=CC(=O)O2)C(=C1)) indicates the presence of conjugated π-electron systems, which can contribute to the molecule's stability and unique physical properties. Overall, the SMILES code provides a concise representation of the molecule's structure, allowing for further analysis and understanding of its chemical and physical properties.

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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 given SMILES code is a complex structure known as a glycoside. It consists of a central core structure, which is a cyclic compound called a dioxabicyclo[16. 3. 1]docosan-12-yl. This core structure is attached to various functional groups and side chains. The molecule contains multiple hydroxyl groups (-OH) and methoxy groups (-OCH3), which contribute to its polarity and solubility in water. These functional groups also make the molecule capable of forming hydrogen bonds, which can influence its physical and chemical properties. The presence of a dimethylamino group (-N(CH3)2) indicates that the molecule has basic properties and can potentially act as a weak base. Additionally, the molecule contains a carboxylic acid group (-COOH), which gives it acidic properties. The stereochemistry of the molecule is indicated by the presence of various chiral centers denoted by the "@" and "@@" symbols in the SMILES code. These chiral centers result in different possible spatial arrangements of the molecule, leading to different stereoisomers. Overall, the molecule is a complex glycoside with a unique and intricate structure. Its various functional groups and stereochemistry contribute to its chemical and physical properties, making it potentially useful in various applications in the fields of chemistry and biology.
The molecule is a member of the aminoglycoside antibiotics, which are known for their ability to inhibit bacterial protein synthesis. It is produced by the bacterium Streptomyces thermotolerans and has been found to possess potent antibacterial activity. The complex structure of the molecule allows it to interact with the bacterial ribosome, preventing the synthesis of essential proteins. This mechanism of action makes it effective against a wide range of bacteria. In addition to its antibacterial properties, the molecule has also been found to exhibit antitumor activity. It has been studied for its potential as a chemotherapeutic agent in the treatment of various types of cancer. The molecule's unique structure and functional groups contribute to its ability to interact with and inhibit the growth of cancer cells. Overall, the molecule is a valuable natural product with significant potential in the fields of medicine and biotechnology. Its complex structure and diverse properties make it an important target for further research and development.

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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 and physical properties. The hydroxyl groups make this molecule highly polar and capable of forming hydrogen bonds. This property allows it to interact with other molecules, such as proteins or enzymes, potentially leading to biological activity. Additionally, the presence of the methoxy group enhances the lipophilicity of the molecule, allowing it to easily cross cell membranes and potentially interact with intracellular targets. The structural features of 3,3',5,7-Tetrahydroxy-4'-methoxyflavone make it a promising candidate for various applications, including pharmaceuticals, nutraceuticals, and natural dyes. Its unique combination of hydroxyl and methoxy groups provides a versatile scaffold for further chemical modifications, enabling the development of derivatives with improved properties and activities. In summary, 3,3',5,7-Tetrahydroxy-4'-methoxyflavone is a natural flavone compound with significant chemical and physical properties. Its structural features make it a potential candidate for various applications, and further research is warranted to explore its full potential.
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, can be used to represent its structure in a simplified and standardized format. The code provides information about the connectivity of atoms in the molecule, allowing for easy identification and manipulation of its chemical structure. The molecule's structure consists of a flavone backbone, which is a common structural motif found in many natural products. The presence of multiple hydroxyl groups and a methoxy group in the molecule contributes to its polarity and potential for hydrogen bonding. These properties can influence its solubility, reactivity, and interactions with other molecules. Additionally, the molecule's structure suggests potential biological activity. Flavones are known to exhibit various pharmacological properties, including antioxidant, anti-inflammatory, and anticancer activities. The presence of hydroxyl groups and a methoxy group in this specific molecule may contribute to its potential biological effects. In conclusion, the SMILES code COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O represents the structure of 3,3',5,7-Tetrahydroxy-4'-methoxyflavone, a natural product with potential biological activity. Further research is needed to fully understand its chemical and physical properties, as well as its potential applications in various fields.
The molecule's structure, as represented by its SMILES code, provides insights into its chemical and physical properties. The presence of multiple hydroxyl groups and a methoxy group suggests that it is likely to be polar and capable of forming hydrogen bonds. This property can influence its solubility, reactivity, and interactions with other molecules. Additionally, the molecule's structure suggests potential biological activity. Flavones, including 3,3',5,7-Tetrahydroxy-4'-methoxyflavone, are known to exhibit various pharmacological properties. Further research is warranted to explore the specific biological activities and potential applications of this molecule. In summary, the SMILES code COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O represents the structure of 3,3',5,7-Tetrahydroxy-4'-methoxyflavone, a natural product with potential biological activity. Its unique combination of hydroxyl and methoxy groups provides a versatile scaffold for further chemical modifications, enabling the development of derivatives with improved properties and activities. Overall, this molecule holds promise for various applications in the fields of pharmaceuticals, nutraceuticals, and natural dyes. Its structural features and potential biological activity make it an exciting candidate for further research and exploration.

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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 specifically has four chlorine atoms attached to the biphenyl backbone. The presence of these chlorine atoms imparts several important chemical and physical properties to the molecule. Chlorine is an electronegative element, so the presence of chlorine atoms increases the overall polarity of the molecule. This makes 3,3',4,4'-tetrachlorobiphenyl more soluble in polar solvents compared to non-chlorinated biphenyls. Additionally, the chlorine atoms contribute to the molecule's stability by forming strong carbon-chlorine bonds. This stability is one of the reasons why PCBs are highly resistant to degradation and persist in the environment for long periods. In summary, 3,3',4,4'-tetrachlorobiphenyl is a PCB compound with four chlorine atoms attached to the biphenyl backbone. The presence of these chlorine atoms increases the molecule's polarity, solubility in polar solvents, and stability, contributing to its persistence in the environment.
It is important to note that PCBs, including 3,3',4,4'-tetrachlorobiphenyl, are considered environmental pollutants and are no longer produced or used due to their harmful effects on human health and the environment. Therefore, it is crucial to handle and dispose of these compounds with caution to prevent further contamination.

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