## 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 given molecule can be deciphered from its SMILES notation to understand its structural features. Let’s break down the molecule into its components:

1. **Benzene Ring**: The notation “C1=CC=C(C=C1)” indicates a benzene ring, which is a hexagonal ring with alternating double and single bonds.

2. **Side Chain from Benzene**: The side chain from the benzene ring is attached to it directly through the group “C/”, indicating an extension from the benzene ring carbon. This continues with the group “C(=N/OS(=O)(=O)O)”, which has:
   - A carbon-nitrogen double bond (C=N).
   - A connected "—N/OS(=O)(=O)O" moiety.
   - A sulfonic acid ester moiety, with a sulfur atom bound to three oxygen atoms (one double-bonded and two in single-bonds) and an osulfimide group.

3. **Chiral Center with Thioether**: There is a thioether linkage, (S[C@H]2), indicating the sulfur is connected to a chiral center of a sugar moiety. The “[C@H]” and “[C@@H]” notations suggest the presence of chiral centers with specific configurations.

4. **Pyranose (Sugar) Ring**: The sequence “[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O” describes a pyranose ring:
   - This part can be visualized as a hexagonal ring with oxygen as one atom in the ring (a six-membered ring which resembles pyranose forms of sugars).
   - It possesses multiple hydroxyl (-OH) groups: three -OH groups are attached to the carbons in the sugar ring.
   - The specific stereochemistry indicates the hydroxyl groups are in a specific 3D arrangement, often relevant to how sugars adopt 3D conformations like those seen in glucose.

5. **Chirality and Configuration**:
   - The molecule has multiple stereocenters denoted by the "@", indicating chiral carbon atoms. These stereocenters give rise to specific 3D configurations that can significantly impact the molecule’s biochemical properties.
  
Overall, this compound combines aromatic, nitrogen-containing, and sugar-like structural elements with complex stereochemistry indicating chiral centers and specific 3D structural configurations. This type of arrangement is found in various natural products and biological molecules where the configuration and functional groups are crucial for activity.

---

## 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 given molecule is represented by the SMILES string `C[C@]12CC[C@H](C1(C)C)C[C@H]2O`. Let's break down the structural features of this molecule:

1. **Chirality and Stereochemistry**:
   - The `@` symbol in the SMILES indicates chirality centers. This particular SMILES uses the `C@` and `C@H` notations to specify the stereochemistry of chiral centers.
   - The `C@` notation specifies the orientation of the substituents in a specific three-dimensional configuration according to the Cahn-Ingold-Prelog priority rules.

2. **Ring System**:
   - The numbers `12` at the beginning and the numbers in the sequence denote ring closures. Since two sets of numbers viz `1` and `2` are used, it indicates there are two interconnected rings forming a bicyclic structure.
   - This is a bicyclic ring system where both carbons 1 and 2 are part of both cycles.

3. **Substituents**:
   - The structure contains several methyl groups (indicated by `C` without a hydrogen count following it, such as in `(C)C`).
   - There is a hydroxyl group (`O`) attached to one of the carbon atoms in the ring system.

4. **Overall Structure**:
   - This SMILES represents a bicyclic alcohol. The structure consists of a bicyclo[2.2.1]heptane moiety, which forms the backbone of the molecule.
   - There are three chiral centers indicated by the three `@` symbols in the SMILES.

This molecular structure exemplifies a specific configuration of a saturated bicyclic compound with hydroxyl functional group, typically found in compounds like certain terpenoids or related natural products.

---

## 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 given SMILES, C1=CC=C(C=C1)OC2=CC=CC=C2, represents a molecule known as diphenyl ether. Let's break down its structural features:

1. **Phenyl Rings**: The SMILES contains two phenyl rings, which are aromatic rings (benzene rings). Each phenyl ring is denoted by the structure C1=CC=C(C=C1), representing the typical benzene ring structure with alternating double and single bonds.

2. **Ether Linkage**: The two phenyl rings are connected by an ether linkage. In SMILES, this is represented by the 'O' between the two phenyl structures. An ether linkage consists of an oxygen atom bonded to two alkyl or aryl groups (in this case, two phenyl rings).

3. **Symmetry**: Diphenyl ether is a relatively simple and symmetrical molecule because both ends of the molecule are similar, with the oxygen atom centrally located between two equivalent phenyl rings.

The overall structure of diphenyl ether can be visualized as two benzene rings connected by an oxygen atom in the middle, which is responsible for its ether characteristic and crucial for its chemical behavior and properties.

---

## 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 given molecule represented by the SMILES string is a form of dipeptide composed of two amino acid residues. Let's break down the SMILES to understand its structural features:

1. **Phenyl Group (C1=CC=C(C=C1)):** The first part of the molecule, `C1=CC=C(C=C1)`, represents a benzene ring, which is a six-membered aromatic ring with alternating double bonds. This is the phenyl group that is attached to the rest of the molecule.

2. **Chiral Centers ([C@@H]):** The SMILES notation includes the `@` symbol, indicating the presence of chiral centers. Here, `[C@@H]` means the carbon has a specific stereochemistry. This information helps define the three-dimensional configuration of the molecule.

3. **Amino Acid Segment (C[C@@H](C(=O)O)NC(=O)):** This segment represents an amino acid structure. The `[C@@H]` represents the alpha-carbon (a chiral center) connected to an amino group and a carboxyl group (`C(=O)O`). This portion seems to represent a portion of an alanine residue, considering the beta carbon is part of the phenyl ring, thus resembling phenylalanine.

4. **Amide Linkages (NC(=O)):** The `NC(=O)` portion represents an amide bond, typical in peptides connecting amino acids. In this structure, it connects the previously described amino acid segment to another.

5. **Second Amino Acid Segment (CC[C@@H](C(=O)O)N):** The remainder of the SMILES, `CC[C@@H](C(=O)O)N`, indicates another amino acid segment. This includes a chiral center `[C@@H]` with an amino group `N`, another carboxylic acid group `C(=O)O`, and a hydrocarbon chain `CC` typical of an alanine residue.

6. **Overall Structure:** This is a dipeptide with two amino acids connected by an amide bond. The entire structure contains two chiral centers, likely indicating specific stereochemistry (L- or D-configuration) for each amino acid.

7. **Functional Groups:** It contains functional groups common in amino acids and peptides: aromatic groups (phenyl), amines (amino groups), carboxylic acids, and amide linkages.

Overall, this molecule is likely N-phenylalanyl-alanine, a dipeptide formed from phenylalanine and alanine, with specific stereochemistry at the chiral centers defining its three-dimensional structure.

---

## 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 SMILES string provided represents the complex structure of the antibiotic bleomycin A2, which is known for its role in cancer treatment. This molecule features several distinct structural elements:

1. **Pyrimidine Ring Systems**: The molecule contains multiple pyrimidine ring systems. These are six-membered rings with nitrogen at positions 1 and 3. These rings are important for binding DNA and are common in various biologically active compounds.

2. **Lactone Rings**: Lactone rings are cyclic esters derived from the hydroxyl and carboxyl groups within the molecule. In this structure, they form part of the core macrocyclic framework that is critical for its biological activity.

3. **Phosphate Groups**: The molecule contains several phosphate ester linkages, depicted by the P(=O)(O)O groups. These are important for the solubility and reactivity of the molecule, potentially playing a role in hydrogen bonding interactions.

4. **Chiral Centers**: There are multiple chiral centers in this molecule, as indicated by the @ symbols in the SMILES notation. Each chiral center contributes to the molecule's stereochemistry, which is crucial for its interaction with biological targets.

5. **Hydroxyl Groups**: Hydroxyl groups (OH) are present on several positions of the molecule. These groups can form hydrogen bonds and contribute to the molecule's solubility.

6. **Macrocyclic Structure**: The overall structure involves a large, macrocyclic frame. This rigid cyclic structure helps position functional groups in a way that enables activity against DNA.

7. **Amide and Ketone Groups**: The C(=O)NC groups depict amide linkages, and there are also ketone (C=O) functionalities in the structure. These functional groups are essential for hydrogen bonding and potentially for binding interactions with target macromolecules.

8. **Dimethyl Substituents**: Several dimethyl groups are present adjacent to nitrogen atoms within the pyrimidine rings, which can influence the electronic and steric properties of the molecule.

Overall, bleomycin A2 is characterized by a complex arrangement of rings, chirality, and functional groups that facilitate its ability to intercalate DNA and disrupt cell processes, making it an effective chemotherapeutic agent.

---

## 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 given SMILES string represents a complex molecule with both lipid and nucleotide components. Let's break it down step by step to understand its structural features:

1. **Lipid Chain:**
   - The initial portion of the SMILES (`CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)`) describes a long hydrophobic carbon chain. This chain consists of 18 carbon atoms (`CCCCCCCC/C=C\CCCCCCCCCCCCCCCC`) with a cis double bond (indicated by `/C=C\`). 
   - The tail ends in a thioester linkage (indicated by `SCC`), which links the fatty acid-like structure to the rest of the molecule.

2. **Peptide-like Linkage:**
   - Following the thioester linkage, there is a sequence of peptide-like bonds. These are not true peptide bonds but are similar due to the presence of amide functionalities (`NC(=O)CCNC(=O)`).

3. **Nucleotide Component:**
   - The rest of the SMILES details a complex nucleotide structure. Here are its features:
   - The `-[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]...` portion begins the nucleotide after the peptide-like sequence.
   - It contains a phosphate backbone, typical for nucleotides, in the form of `PO(=O)([O-])`, repeated twice, and connected by the sugar moiety.
   - The sugar ring represented as `OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)` describes a ribose sugar. Within this portion, the stereochemistry is indicated by the `@` symbols, showing specific 3D arrangements.
   - Attached to the ribose sugar is a purine base, adenine, depicted as `N2C=NC3=C(N=CN=C32)N`.

4. **Overall Structure:**
   - This molecule is a complex hybrid combining fatty acid, peptide, sugar, and nucleotide modules. The overall construct could represent a synthetic molecule designed for specialized interactions or functions involving both lipid-like and nucleic acid-like properties.

In summary, this SMILES string outlines a molecular structure that includes:
- A long unsaturated carbon chain with a thioester linkage to a peptide-like segment.
- A phosphorylated sugar unit typical of nucleotides.
- An adenine nucleotide base attached to the sugar.
This hybrid structure could play a role in systems requiring both hydrophobic interactions and recognition properties typical of nucleotide systems.

---

## 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 given SMILES string represents the structure of a nucleotide, specifically a purine nucleotide, which appears to be guanosine tetraphosphate. Let's break down its structural features:

1. **Purine Base:**
   - The molecule begins with a purine base structure, identifiable by the patterns 'C1=NC2' and 'N=C(NC2=O)N'.
   - The purine base here is guanine, which includes an imidazole ring fused to a pyrimidine ring. The keto group (C=O), amino group (N), and nitrogen positions align with guanine structure.

2. **Ribose Sugar:**
   - The part '[C@H]3[C@@H]([C@@H]([C@H](O3)' denotes the ribose sugar, a five-member ring with four carbon atoms and one oxygen atom (a furanose).
   - The stereochemistry indicators '@'/'@@' show the chirality centers, consistent with the D-ribose structure, where four chiral centers exist in the ring.

3. **Phosphate Groups:**
   - Three occurrences of 'OP(=O)([O-])[O-]' denote phosphate groups. 
   - These are attached to the ribose part through ester linkages, with the sequence indicating triphosphate groups linked: two phosphates are attached to one another forming a triphosphate chain with alternating ester linkages and bridging phosphoanhydride links.

4. **Linkage and Overall Structure:**
   - The ribose is linked to the purine base via a glycosidic bond at a position consistent with a nucleotide (base attached at the C1' position of ribose).
   - The three phosphates follow the ribose, typical of a nucleotide in its triphosphate form facilitating high-energy bonds necessary for biochemical reactions.
   - This structure, altogether, forms guanosine tetraphosphate: a guanine base attached to a ribose sugar with a tetraphosphate chain connected via the C5'-OH of the sugar.

Overall, the molecule is a nucleotide with a cyclic ribose sugar (D-ribose), a purine base (guanine), and a chain of four phosphate groups, identifying it as guanosine tetraphosphate with explicit stereochemistry at the ribose carbon atoms provided by the SMILES notation.

---

## 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 given molecule is represented by the SMILES notation: CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O. Let's break down its structural features:

1. **Backbone Structure**: 
   - The molecule is primarily an amine derivative with two aromatic rings.
   - There's a central aliphatic chain connecting these rings, suggesting a relatively flexible structure.

2. **Aromatic Rings**:
   - The first aromatic ring is a phenyl group (C1=CC=C(C=C1)), substituted at one position with a methoxy group (-OC).
   - The second aromatic ring (C2=CC(=C(C=C2)O)) is a phenol, having a hydroxyl group (-OH) attached to it, and is linked via an amide bond (-NC=O).

3. **Aliphatic Chain**:
   - There's an ethyl amine side chain: CC(N) linking the phenyl ring.
   - Another feature is the amino alcohol structure where the nitrogen (N) is bonded to an ethanol-derived structure (CC(O)), connected further to the second aromatic system.

4. **Functional Groups**:
   - **Amine Group**: The presence of a -NH group, part of the linkage between the aromatic rings.
   - **Amide Group**: There is an acyl group (-C=O) connected to the nitrogen, typical of an amide linkage.
   - **Methoxy Group**: On the first aromatic ring, there is a -OCH3, which is a methoxy ether.
   - **Hydroxyl Group**: Present on the second aromatic ring, indicative of phenolic character.

5. **Chirality**:
   - There are two chiral centers in the molecule; at the position where the amine is bonded (NCC) and where the secondary alcohol is located (CC(O)).
   - The SMILES notation does not specify stereochemistry directly, so both centers are assumed to potentially have R or S configurations without additional specification.

This molecule likely exhibits a mix of hydrophobic (aromatic rings) and hydrophilic (hydroxyl, amine, and amide groups) properties, allowing interactions with varied biological targets. The presence of an amide linkage suggests potential stability due to resonance. It is reminiscent of a compound related to drugs targeting neurological conditions given the structural features.

---

## 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 given molecule is a complex organic compound with multiple chiral centers and several functional groups. Let's break down its structure based on the SMILES notation:

1. **Ring Structures and Sugars**:
   - The molecule contains two pyranose rings, indicated by the `[C@H]1` and `[C@H]2` in the SMILES. These are six-membered rings typically found in sugars. Both rings are decorated with hydroxyl (-OH) groups.

2. **Chirality**:
   - The SMILES notation specifies several chiral centers, as indicated by the `@` sign. Specifically, the structure includes multiple `@H` notations specifying the stereochemistry at these centers. These chiral centers contribute to the molecule's 3D conformation, affecting its biochemical properties.

3. **Functional Groups**:
   - There are several important functional groups:
     - **Hydroxyl groups (-OH)**: Present at multiple positions on both sugar rings, these polar groups contribute to solubility in water and participate in hydrogen bonding.
     - **Aminosulfonic group (–NS(=O)(=O)O)**: Composed of a nitrogen atom bonded to a sulfonic acid group, this part of the molecule can significantly affect its acidity and reactivity.
     - **Sulfonic acid ester groups (–OS(=O)(=O)O)**: These are powerful electron-withdrawing groups and impact the overall polarity and acidity of the molecule.
     - **Carboxylic acid group (C(=O)O)**: This group also contributes to acidity and can engage in typical carboxylic acid reactions like forming esters and amides.
  
4. **Connectivity**:
   - The two sugar rings are connected via a glycosidic linkage, which involves an oxygen bridge between two carbons of the rings. This glycosidic linkage is common in disaccharides and contributes to the structural rigidity and flexibility of the molecule.

Overall, the compound appears to be a sulfonated disaccharide with multiple acidic groups which may suggest it functions as a biologically active molecule, possibly involved in roles where charge and solubility are important. The specific stereochemistry could further imply specific biological interactions or sources.

---

## 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 given SMILES string represents a complex and highly functionalized molecule with multiple stereocenters and distinct structural features. This SMILES corresponds to the structure of a specific type of glycoside linked to a steroid-like aglycone with intricate stereochemistry. Here are some important structural features of the molecule:

1. **Stereochemistry**: The molecule is highly chiral, containing numerous stereocenters indicated by the @ symbols in the SMILES representation. This implies a variety of possible 3D configurations within the molecule, essential for its interaction and recognition in biological systems.

2. **Glycosylated Structure**: The molecule contains multiple glycosidic linkages, featuring several sugar residues. Each sugar moiety is cyclic (in pyranose form) and contains additional hydroxyl (-OH) groups, contributing to the solubility and reactivity of the molecule.

3. **Polyol Regions**: The presence of numerous hydroxyl groups, particularly around the sugar rings and terminal hydroxyl moieties, suggests a highly polar molecule capable of forming hydrogen bonds. This feature is common in molecules with significant biological activity, allowing for interactions with enzymes, receptors, or other biomolecules.

4. **Steroid-like Core**: The presence of four interconnected rings (three 6-membered and one 5-membered ring) at the center of the structure is characteristic of a steroid or steroid-like framework. This core is often involved in biological signaling or structural functions within membranes.

5. **Acetyl Group**: There is an ester linkage (OC(=O)) incorporated into the molecule, pointing towards the inclusion of an acetyl group, which can play a role in the molecule's reactivity or biological properties.

6. **Gigantic Nature**: The large size of the molecule, with multiple interconnected moieties, may result in significant steric effects, influencing how the molecule interacts with biological systems, potentially affecting its binding affinity and specificity.

In summary, the molecule is a glycoconjugate featuring an array of carbohydrate moieties linked to a steroid-like core. This kind of complex structure is characteristic of molecules with specific biological roles, such as those involved in molecular recognition processes or acting as bioactive agents.

---

## 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 given molecule is represented by the SMILES notation: `CC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O`. Let's break down the structural features of this molecule:

1. **Core Structure**: The molecule is built around a thiazolopyrimidine scaffold. The SMILES `C1=C(N2...SC1)` suggests a ring system where a thiazole (`CSC`) and a pyrimidine (`C1=NC2...C1`) are fused together.

2. **Thiazole Ring**: This heterocycle consists of a sulfur atom (`S`) and a nitrogen atom (`N`) as part of a five-membered ring. In the SMILES, you can see the thiazole part as `C3=CSC(=N3)` indicating the presence of a thiophene-like sulfur-containing ring fused within the larger structure, specifically bonded to a pyrimidine ring.

3. **Pyrimidine Ring**: The pyrimidine is a six-membered ring containing two nitrogen atoms (`N2C(C2=O)`), part of the fused ring system. The nitrogen atoms are located at positions that contribute to its aromatic character.

4. **Functional Groups**: 
   - **Carboxylic Acid**: The fragment `C(=O)O` at the end of the SMILES represents a carboxylic acid group attached to the aromatic ring. This gives the molecule potential acidic properties.
   - **Amide & Imine-Oxime Linkage**: Central to the structure is the amide linkage (`NC(=O)`) connected to an imine-oxime subgroup (`C(=NOC)`). This is a complex functional group combination that could be involved in hydrogen bonding or other interactions.
   - **Ketone**: Present within the structure as part of the pyrimidine ring (`C2=O`), it introduces a carbonyl functional group into the ring system which can influence the molecule's reactivity and polarity.

5. **Other Features**: 
   - **Amino Group**: The end of the thiazole part of the ring bears an amino group (`=N3)N`), functionalizing this position, which might involve the nitrogen’s lone pair in interactions.
   - **Methyl Group**: There are several methyl groups present within the structure which are denoted by `C` at positions where there is branching (`CC1=` and `=NOC` contains a methyl substituent).

The molecule is complex with multiple heterocyclic components fused together and decorated with functional groups that impart various chemical properties such as polarity, potential for hydrogen bonding, and an ability to participate in diverse chemical reactions.

---

## 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 given molecule can be analyzed using its SMILES string. The SMILES representation here models a complex organic molecule, specifically, a triglyceride of a long-chain polyunsaturated fatty acid.

### Key Structural Features:

1. **Backbone**: The molecule contains a glycerol unit, which is part of the structural identity of triglycerides. This is indicated by the chiral carbon `C[C@H](CO)` and adjacent ester oxygens `OC(=O)`.

2. **Long Hydrocarbon Chains**: 
   - **Linear Alkanes and Alkenes**: The molecule consists of long hydrocarbon chains, specifically linear alkanes with several alkene (double bond) linkages denoted by `/C=C\`. This notation suggests a specific configuration for the double bonds—likely trans, though SMILES does not denote configuration unambiguously beyond cis or trans.
   - **Saturated and Unsaturated Regions**: Hydrogencarbon chains containing segments without double bonds (saturated) and with more than one double bond, indicating polyunsaturation.

3. **Ester Linkages**: There are ester groups (`C(=O)OC`) characteristic of triglycerides. These link the fatty acid chains to the glycerol backbone.

4. **Configuration**: The `@` symbol in `C[C@H]` specifies the chirality center as S or R configuration, showing that the molecule includes a stereoisomer aspect—here likely indicating the central chiral carbon of the glycerol moiety.

5. **Polyunsaturation**: Given the presence of multiple `C=C` groups, it can be inferred that this molecule is a polyunsaturated structural lipid, such as missed polyenoic acid esters, which are common in plant oils or animal fats.

6. **Ends and Overall Length**: The SMILES begins and ends with long aliphatic chains, often indicative of large, hydrophobic tail ends of a fatty acid. There are four long carbon chains interrupted by ester groups, a hallmark of triglycerides.

This SMILES denotes a macromolecule with multiple hydrophobic chains, ester linkages, unsaturations, and a chiral center, suggesting bioactive and structural properties consistent with complex lipids such as triglycerides, commonly found in biological membranes or storage fats.

---

## 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 given SMILES, `C1CCN[C@@H](C1)C(=O)O`, represents the structure of (S)-proline, a cyclic amino acid. Let's break down the structural features of this molecule based on the SMILES notation:

1. **Ring Structure:**
   - The notation `C1CCN[C@@H](C1)` indicates a five-membered ring. This ring consists of four carbon atoms (`C`) and one nitrogen atom (`N`), forming a pyrrolidine ring. The numbers denote the start and end of the ring closure.

2. **Chirality:**
   - The `[C@@H]` in the SMILES denotes a chiral center. The `@@` symbol specifies the stereochemistry of the chiral center, which is of (S) configuration in this case. This is common in amino acids where the alpha carbon is chiral.

3. **Functional Groups:**
   - The `C(=O)O` part of the SMILES denotes a carboxylic acid group attached to the nitrogen-containing ring. This is comprised of a carbon atom doubly bonded to an oxygen (`=O`), and singly bonded to a hydroxyl group (`O`), forming -COOH.

4. **Overall Structure:**
   - The molecule overall is proline, a secondary amino acid where the amino group is part of a pyrrolidine ring. The ring structure causes a rigid conformation, lacking the free rotation typically allowed in other amino acids, thus affecting its role in proteins.

In summary, (S)-proline consists of a five-membered pyrrolidine ring with a chiral center, and a carboxylic acid group, which collectively define its structure and properties as a cyclic amino acid.

---

## 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 given SMILES notation represents a complex molecule with several distinct structural features. Let's break down the structure:

1. **Core Structure:** 
   - The core structure of this molecule appears to be a series of cyclic ethers. Specifically, it includes multiple pyranose rings (as indicated by the repeating pattern of cyclic groups), which are characteristic of carbohydrates.

2. **Pyranose Rings:**
   - The SMILES suggests the presence of three pyranose rings, which can be identified by ring closures with oxygen atoms (notation involving `O`) and carbon atoms (noted by the aliphatic carbon chains). One of the pyranose rings appears to be glucopyranose, given the common pattern of multiple hydroxyl groups (`O`) attached to many of the carbons.

3. **Hydroxyl Substituents:**
   - The SMILES shows that there are many hydroxyl groups (`O`) attached to the carbon atoms in the rings, suggesting it is a polyol structure characteristic of carbohydrates like sugars.

4. **Aromatic Components:**
   - The presence of aromatic components, specifically with notations like `=`, indicates conjugated systems or aromatic benzene rings. There are aromatic features in this molecule, marked by conjugation and hydroxyl substitutions, typical of phenolic compounds.

5. **Glycosidic Linkages:**
   - The formation of acetal or ketal linkages with the pyranose rings suggests glycosidic linkages between different sugar moieties. Such linkages are characteristic of disaccharides or oligosaccharides.

6. **Key Functional Groups:**
   - Hydroxyl groups (appearing numerous times, `O`) contribute significantly to the compound's solubility and reactivity.
   - Carbonyl groups (indicated through the conjugated phenolic ring system with carbonyl `C=O`) suggest ketone or aldehyde groups.
   - Entire aromatic rings with hydroxyl substituents (indicative of phenolic structures).

From its structural characteristics, the molecule appears to be a derivative of a naturally occurring sugar with attached phenolic moieties, suggesting it could be related to polyphenolic compounds like flavonoid glycosides, which are notable in plant biochemistry. These compounds often combine sugar units (glycone) with a functional aglycone (in this case, a phenol derivative), and they exhibit significant biological activity and solubility due to their structural features.

---

## 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 given SMILES string represents a complex polyphenolic compound known as tannic acid. Tannic acid is a type of hydrolysable tannin that consists of multiple gallic acid units linked to a central glucose molecule via ester bonds. Here are the key structural features of this molecule:

1. **Central Core**: At the heart of the structure is a glucose molecule, which is a six-membered pyranose ring. The glucose is in its alpha form, as indicated by the C@H indicators in the SMILES, showing specific stereochemistry.

2. **Gallic Acid Units**: Surrounding the central glucose core are multiple gallic acid units. Each gallic acid unit is a trihydroxybenzoic acid (3,4,5-trihydroxybenzoic acid), characterized by its phenolic structure with three hydroxyl groups on the benzene ring and a carboxylic acid at one end.

3. **Ester Linkages**: The gallic acid units are linked to the hydroxyl groups of the central glucose molecule via ester bonds. This gives the tannic acid its "hydrolysable" characteristic, meaning it can be broken down into simpler phenolic acids upon hydrolysis.

4. **Stereochemistry**: The SMILES notation denotes specific stereochemical configurations at various chiral centers in the molecules, indicated by [C@@H] and [C@H], which refer to the 3D orientation of the substituents around the chiral centers. This affects the molecule's three-dimensional structure and its interaction with biological systems.

5. **Polyphenolic Nature**: Due to the presence of multiple phenolic OH groups, tannic acid exhibits the typical characteristics of polyphenolic compounds, such as the ability to form complexes with proteins and metals, and it has antioxidant properties.

6. **Multiple Aromatic Rings**: The structure is also notable for its multiple aromatic benzene rings, each carrying several hydroxyl substituents, further contributing to the compound's reactivity and ability to participate in hydrogen bonding and π-π interactions.

Overall, these features contribute to the biological and chemical properties of tannic acid, including its astringency, ability to interact with proteins and other macromolecules, and its solubility profile.

---

## 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 provided is described by the SMILES string:  
`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`.

Let's identify and describe the structural features of this molecule:

1. **Valylcysteinylglutamyl (a tripeptide section)**: 
   - This section contains a valine, cysteine, and glutamic acid residue. 
   - `CC(C)C(=O)SCCNC(=O)CCNC(=O)` represents the amide bonds connecting a sequence of valine, cysteine and glutamic acid.
   - The side chain of valine is `CC(C)`, an isopropyl group.
   - The side chain of cysteine is `SCC`, containing a sulfur atom indicating a thiol group (though it is not explicitly as a thiol here).
   - The side chain of glutamic acid is `(CCN)` connected to a carboxyl group `(=O)`.

2. **Phosphorylated sugar (ribose) and nucleobase adenine (adenosine monophosphate, AMP) part**: 
   - The section beginning with `[C@@H](C(C)(C)` connects to a sugar phosphate backbone typical of nucleotide residues.
   - `COP(=O)(O)OP(=O)(O)OC` depicts the phosphate groups, typical for nucleotide phosphates.
   - The sugar ring is represented by `[C@@H]1[C@H]([C@H]([C@@H](O1)` which indicates a ribose sugar.
   - The nucleobase adenine is represented by `N2C=NC3=C(N=CN=C32)N`, which is a purine base common in ATP and other nucleotides.

3. **Stereochemistry**: 
   - `C@@H`, `C@H` annotations show specific stereocenters, indicating molecular chirality at various carbon atoms.
   - The chirality in the ribose sugar is consistent with the D-ribose found in naturally occurring nucleic acids.

4. **Phosphates**: 
   - There are three phosphate groups indicated by `OP(=O)(O)O`, which are characteristic of nucleotide triphosphates like ATP, thus forming a diphosphate linkage.

In summary, the SMILES string represents a complex biomolecule, potentially a modified peptide linked to an adenine nucleotide, such as a peptide-bound molecule with AMP components. This hybrid structure could reflect a compound with dual peptide/nucleotide nature or a drug-like entity that combines these features.

---

## 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 given molecule is represented by the SMILES notation: `CC(C)[C@]\1(CCC2=C[C@@H](CC(=C)[C@H](CC[C@](/C=C1)(C)O)O)OC2=O)O`. This SMILES describes a terpene-derived molecule with several key structural features:

1. **Stereochemistry:** 
   - The molecule has several chiral centers, denoted by `@` signs in the SMILES. They are represented as:
     - `[C@]` and `[C@@]` indicate stereochemistry at these carbon atoms.
     - The stereocenters are critical for the molecule's 3D conformation and potentially its biological activity. 

2. **Ring Structures:**
   - The SMILES notation includes the use of numbers like `\1` which indicate ring closures. This specifically describes the closure of a ring after a set of atoms.
   - The molecule contains two rings, likely a bicyclic structure:
     - The first ring is closed by the notation `\1`.
     - The second ring is closed by the notation `2...2`.

3. **Functional Groups:**
   - There are several important functional groups in this molecule:
     - An alcohol group (`O` connected to a carbon) denoted by `O` at the end.
     - An ester linkage within a lactone, indicated by `OC2=O` which can be interpreted as a cyclic ester or lactone group.
     - A tertiary alcohol group in the form `C)(C)O` which suggests a hydroxyl group on a carbon bearing three other carbon groups.

4. **Alkene and Alkane Chains:**
   - There are alkene groups (double bonds) indicated by `=`.
   - There are branched alkyl chains typical of many terpene structures, evident in the sequence `CC(C)`, which indicates a side chain branching at a carbon.

5. **Overall Structure:**
   - The molecule is complex and highly branched, potentially characteristic of a diterpene or similar natural product.
   - The structural features indicate potential hydroxy functionalities and stereochemical diversity, which are common in bioactive natural compounds derived from plants or other organisms.

Overall, understanding the SMILES representation allows chemists to visualize and predict the three-dimensional conformation and key functional features of the molecule. Such molecules are often significant in research due to their biological activities.

---

## 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 given SMILES string represents a complex organic molecule which appears to have features indicative of a glycopeptide or glycosylated polypeptide structure. Below are the key structural features and components identified within this molecule:

1. **Long Alkyl Chain**: The beginning of the structure contains a long alkyl chain represented by "CCCCCCCCCC", which includes a primary amine "N" linked to the rest of the molecule. This indicates a lipid-like tail, likely contributing hydrophobic character.

2. **Amines and Amides**: The structure contains multiple amine groups (-NH-) and amide bonds (C(=O)N) typical in peptides or proteins. These are often crucial in forming hydrogen bonds and maintaining structural integrity.

3. **Chiral Centers**: There are several chiral centers designated by symbols such as [C@H] and [C@@H]. The configuration at each chiral center affects the three-dimensional shape and biological activity of the molecule.

4. **Glycosidic Bonds**: The presence of sugar moieties is indicated by sequences containing "O[C@H]", suggesting glycosidic linkages. This part of the molecule contains several hydroxyl (OH) groups and possibly cyclic acetals typical for sugars, such as hexose or pentose rings.

5. **Aromatic Rings and Functional Groups**: The molecule contains several aromatic rings denoted by combinations of "C=C" and conjugated double bonds. These structures are identified by sequences involving "C6-C5-C4" etc., which may form part of a larger polycyclic aromatic hydrocarbon structure. Additionally, phenolic hydroxyl groups ("C=C(OH)") and halogen substituents (e.g., Cl) give aromaticity along with potential reactivity or electronic properties.

6. **Phosphate Group**: The presence of a phosphonate group is identified by "CNCP(=O)(O)O", indicating a phosphonic acid derivative. Phosphate groups are crucial for solubility and biological activity, often related to signaling or enzymatic functions.

7. **Carboxylic Acid Groups**: There are sequences like "C(=O)O" that suggest carboxylic acid functions. These groups can influence solubility, acidity, and participate in hydrogen bonding or ionic interactions.

8. **Possible Polypeptide Backbone**: Given the multiple amide linkages arranged in sequence, this molecule might contain segments characteristic of peptides or shorter proteins. This is corroborated by sequences where nitrogen atoms are bonded to carbon adjacent to carbonyls, typical to peptide bonds.

9. **Potential Affinity for Biological Targets**: The combination of hydrophobic, polar, and possibly charged regions (due to amines and phosphates) suggests this molecule might interact with biological macromolecules or membranes, potentially as a biochemical agent.

This analysis highlights the complexity and diversity of functional groups present, suggesting a molecule that might have intricate interactions based on its structural configuration and stereochemistry.

---

## 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 given molecule is represented using the SMILES notation, which describes the structure of the molecule in terms of its atoms, bond connectivity, and stereochemistry. This particular SMILES string suggests the molecule is a highly functionalized carbohydrate, likely a linear or branched oligosaccharide.

Let's break down the structural features indicated by the SMILES:

1. **Backbone Composition**: The backbone of the molecule consists of a series of carbon (C) and oxygen (O) atoms. The pattern of alternating C and O suggests multiple pyranose rings (six-membered rings typical of sugars).

2. **Stereochemistry**: The use of symbols such as `@`, `@@`, and ring closures indicates the molecule's stereochemistry. Terms like `[C@@H]` and `[C@H]` refer to stereocenters where the spatial arrangement of the groups around the carbon is specified, crucial for the conformation and properties of sugars.

3. **Functional Groups**: The presence of multiple `O` atoms attached to carbons demonstrates functional groups like hydroxyls (`O-H`). Almost every carbon in the pyranose rings has an OH group, typical of sugars.

4. **Glycosidic Linkages**: The MOLECULE contains glycosidic bonds, which connect one sugar unit to another. The SMILES includes `O`, indicating that the molecule is likely a disaccharide or trisaccharide with 1→4 or similar linkages connecting the identical or different saccharide units in a ring formation.

5. **Ring Formation**: The numerical references in the SMILES (like `[C@H]1` and `O1`) indicate closed loops; hence, they are part of a ring formation. This is characteristic of pyranose rings seen in cyclic forms of sugars such as glucose.

Overall, this molecule appears to be a trisaccharide, specifically a sugar with three interconnected pyranose rings, each with well-defined stereochemistry, likely glucopyranoses or a similar structure. Each pyranose ring has hydroxyl groups, contributing to the molecule's solubility and reactivity as typical in sugars and polysaccharides.

---

## 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 given molecule is a steroid-like structure, which can be analyzed for its structural features based on the SMILES notation provided:

1. **Core Structure**: The molecule consists of a cyclopenta[a]phenanthrene core, which is characteristic of steroids. It contains four rings:
   - Three cyclohexane rings (A, B, C) and one cyclopentane ring (D). 
   - The rings are fused together, forming a tetracyclic structure.

2. **Chirality**: The SMILES notation uses the "@" symbol to denote stereochemistry, indicating that the molecule has several chiral centers.
   - There are multiple stereocenters in the molecule indicated by [C@] and [C@@], suggesting specific 3D orientations of these carbon atoms.
   - The stereocenters are important for the molecule's activity and interaction with biological targets.

3. **Substituents and Functional Groups**:
   - **Hydroxyl Group (OH)**: Present on a chiral carbon in the steroid core, it contributes to the molecule's polarity and potential hydrogen bonding capabilities.
   - **Ketone and Ester Groups**: There is a ketone group (C=O) in the ester linkage, and an ester group (C(=O)O), which could be involved in hydrogen bonding and influence the molecule's reactivity and solubility.
   - **Methyl Groups (C)**: Multiple methyl groups are attached at various positions on the rings, which affect the hydrophobic character and steric bulk.
  
4. **Tertiary Butyl-Like Endpoint**: The molecule ends with a part reminiscent of a tert-butyl group due to the (C)C sequence, adding bulk and potentially affecting how the molecule interacts with other molecules or biological targets.

5. **Overall Shape**: Due to the stereochemistry and the bulky groups, this molecule likely has a complex 3D shape with various hydrophilic and hydrophobic regions, affecting how it behaves in biological systems.

This structural analysis indicates that the molecule is likely a bioactive compound with specific stereochemistry essential for its biological function, akin to corticosteroids or bile acids. Its numerous chiral centers and functional groups would allow specific interactions with enzymes or receptors in biological systems.

---

## 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 given molecule, represented by the SMILES string "C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C", is a bicyclic compound with stereochemistry specified at three chiral centers. 

Let's break down the structure based on its SMILES representation:

1. **Chirality:** 
   - The SMILES notation "@H" indicates the configuration of a chiral center. Here, we have three chiral centers, each represented by "[C@H]". 
   - The specific configuration at each chiral center is determined by the stereochemistry in the SMILES and requires knowledge of the specific 3D arrangement to assign R/S designations.

2. **Bicyclic Structure:**
   - The molecule has two interconnected rings, as indicated by the numbering (1, 2) in the SMILES. 
   - The "[C@H]1" denotes the start of the first ring and "[C@H]2" indicates ring junction atoms involving both rings.

3. **Rings:**
   - The structure includes a cyclohexane-like ring and a cyclopentene ring:
     - The cyclohexane-like ring is formed by the atoms: C[C@H]1CCC[C@H]
     - The cyclopentene ring involves atoms sharing with the cyclohexane-like structure and includes a C=C double bond (OC=C2).

4. **Functional Groups:**
   - The molecule contains a ketone group "(C=O)", which is part of a cyclic ester. The carbonyl carbon is within the bicyclic framework.
   - An enol ether segment is present as "OC=C", which is integrated into the bicyclic structure.

5. **Substitution:**
   - There are two methyl groups: one attached directly to a chiral center in the bicyclic structure and another attached on the ethylenic carbon.

Overall, the molecule features a bridged bicyclic lactone with specified stereochemistry at three chiral centers. This type of compound can be commonly found in a variety of natural products and synthetic pharmaceuticals, where stereochemistry plays a crucial role in its biological activity and properties.

---

## 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 in question is a complex polyphenolic structure and can be identified as a highly functionalized, multi-ring compound. Based on the SMILES string, let's break down the structural features:

1. **Chirality:** The SMILES string contains several chirality specifications denoted by the symbols `[C@H]` and `[C@@H]`, indicating that the molecule contains multiple chiral centers. These details denote the specific 3-dimensional configuration of certain carbons, making the molecule chiral overall.

2. **Ring Structures:** The molecule consists of multiple aromatic rings, as suggested by the many `=C` components which are characteristic of benzene rings. These rings are likely fused together in a complex arrangement, as indicated by consecutive cycles in the SMILES notation.

3. **Functional Groups:**
   - **Hydroxyl Groups (–OH):** The presence of multiple hydroxyl groups is indicated by numerous `O` atoms directly following aromatic carbon atoms with double bonds `=C`, showing that the structure includes phenolic subunits, which are characteristic of polyphenolic compounds such as lignans, flavonoids, or similar structures.
   - **Methoxy Groups (–O–):** Within the structure, the [C@H] and [C@@H] centers are linked with `O` atoms, forming ether linkages between the rings. These could be methoxy bridges which are connecting different phenolic rings, contributing to the complexity of the molecule.

4. **Overall Structure:** The molecule is likely a large macrocyclic compound or a polycyclic phenolic polymer due to the repeated structural motifs. The extensive network of aromatic rings and hydroxyl functionalities suggests that this might be a large, biologically active natural product, such as those found in plants (e.g., certain tannins or lignins).

5. **Chemical Properties:** Given the extensive presence of hydroxyl groups, the molecule is expected to be highly polar, with potential biological activity in various antioxidant pathways due to its polyphenolic nature. Such structures are often involved in biological processes and could exhibit significant interactions due to multiple hydrogen bond donors and acceptors.

In summary, the molecule presents a large, complex, chiral polyphenolic structure characterized by multiple aromatic rings, numerous hydroxyl groups, and ether linkages, indicative of a complex natural product with potential biological significance.

---

## 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 given SMILES representation, "[Cl-]", describes a chloride ion. This is the anionic form of chlorine, represented by Cl^-.

Structural Features:
1. **Elemental Composition**: It consists of a single chlorine atom.
2. **Charge**: The ion carries a formal negative charge, as indicated by the "-". This is because it has gained an extra electron to achieve a stable electronic configuration, which is similar to that of the noble gas argon.
3. **Electron Configuration**: In its neutral state, chlorine has 17 electrons, but as a chloride ion, it has 18 electrons, giving it the electron configuration of [Ne]3s²3p⁶.
4. **Lone Pairs**: The extra electron in the chloride ion adds to its outer shell, resulting in a fully filled 3p orbital with three lone pairs of electrons.
5. **Overall Structure**: Since the chloride ion is a monatomic ion, it does not have any bonds or complex three-dimensional structure.

Overall, the chloride ion is a simple, negatively charged monatomic ion that readily participates in ionic bonding with positively charged species.

---

## 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 given SMILES, `CC1=C(NN=C1)C(=O)O`, represents a molecule known commonly as "3-methylpyrazole-5-carboxylic acid." Let's break down its structural features:

1. **Pyrazole Ring**: The central feature of the molecule is a five-membered aromatic ring known as a pyrazole. The pyrazole ring consists of three carbon atoms and two nitrogen atoms. The SMILES `C1=NN=C1` indicates this pyrazole ring structure. It is characterized by alternating single and double bonds, which is typical for aromatic heterocycles.

2. **3-Methyl Substituent**: The `CC1=` portion of the SMILES indicates that there is a methyl group (`-CH3`) attached to the third position of the pyrazole ring. The numbering of the pyrazole ring typically starts at one of the nitrogen atoms and proceeds around the ring, making this position meta to the N-N bond.

3. **Carboxylic Acid Group**: The `C(=O)O` part at the end of the SMILES indicates a carboxylic acid functional group attached to the ring. This is a common functional group consisting of a carbonyl group (`C=O`) bonded to a hydroxyl group (`-OH`), making it acidic. In this molecule, the carboxylic acid is attached at the 5th position of the pyrazole ring.

In summary, the molecule is characterized by an aromatic pyrazole ring core, with a methyl group as a substituent on the third position and a carboxylic acid functional group attached to the fifth position. The presence of the nitrogen atoms in the ring contributes to its aromaticity and provides unique chemical properties relative to a benzene ring.

---

## 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 given SMILES represents a molecule with several distinct structural features. Let's break it down from the SMILES string:

1. **Tertiary Amine with Quaternary Ammonium:**
   - The `[N+]` indicates a quaternary ammonium group, with a positive charge on the nitrogen atom. 
   - This nitrogen is connected to four carbon groups.

2. **Chirality:**
   - The molecule contains stereochemical specifications: `[C@@H]` and `[C@H]`, indicating the presence of chiral centers. This implies that the molecule has specific 3D orientations that need to be considered.

3. **Cyclohexane Ring:**
   - The part of the SMILES `1([C@@H]2CC[C@H]1CC(C2)` represents a bicyclic structure. It is essentially a cyclohexane ring, with two chiral centers within it.

4. **Ester Group:**
   - The portion `OC(=O)` signifies an ester linkage, with an oxygen single-bonded to a carbon, which is double-bonded to another oxygen (carbonyl group).

5. **Benzylic Alcohol:**
   - Towards the end of the SMILES, the sequence `[C@@H](CO)C3=CC=CC=C3` suggests a benzylic alcohol. 
   - This indicates a hydroxyl group (`-OH`) attached to a carbon, which is itself attached to a phenyl group (`C6H5`). Here, the alcohol carbon is chiral.

6. **Phenyl Group:**
   - The `C3=CC=CC=C3` describes a phenyl ring, which is a stable aromatic structure comprised of alternating single and double bonds forming a six-membered carbon ring.

7. **Hydrocarbon Chains:**
   - The beginning `CC(C)` refers to simple carbon chains or branches, specifically an isopropyl group attached directly to the quaternary ammonium center. This is indicative of a tertiary amine with an additional branch.

Overall, this SMILES string describes a complex, multi-functionalized, chiral molecule with cyclohexane, aromatic, ester, and quaternary ammonium functionalities. The presence of stereochemistry and various functional groups makes it an interesting candidate for further chemical analysis or synthesis.

---

## 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 you have provided is a complex peptide with a significant level of structural sophistication. Based on the SMILES notation, we can identify several important structural features:

1. **Peptide Backbone**: The molecule consists of a repeated sequence of amide bonds (-C(=O)N-) typical of peptides. This indicates that the molecule is likely a peptide or a protein fragment, composed of multiple amino acids linked together via peptide bonds.

2. **Disulfide Bridges**: The presence of sequences like CSSC indicates the existence of disulfide bonds. Disulfide bridges are covalent bonds that can exist between two cysteine residues, stabilizing the three-dimensional structure of peptides and proteins.

3. **Chirality**: Several chiral centers are indicated by notation like [C@H] and [C@@H], suggesting that the molecule has a specific three-dimensional shape essential for its biological function. The numerous chiral centers imply complexity in stereochemical configuration.

4. **Functional Groups**:
   - **Amide Groups**: Numerous C(=O)N moieties are present, forming the peptide backbone.
   - **Hydroxyl Groups**: -[C@@H](C)O indicates the presence of hydroxyl groups, signifying serine or threonine residues.
   - **Carboxylic Acids**: The presence of CC(=O)O reveals carboxyl groups that are typically found at the C-terminal of peptides.
   - **Amidines/Amidino Groups**: Multiple C(=N)N atoms suggest the presence of guanidine or amidino functional groups, potentially part of arginine side chains.

5. **Heterocycles**:
   - Aromatic rings like CC5=CNC=N5 and CC9=CC=C(C=C9)O imply the presence of heterocyclic and aromatic amino acids, such as histidine or tyrosine.
   - Benzene rings (indicated by sequences like =CC=CC=) denote phenylalanine or tyrosine residues.

6. **Side Chains**: 
   - Alkyl chains and various residues such as CSSC, which contain sulfur, suggest methionine, cysteine, or similar structures are present.
   - Other side chains denoted by CC(C)C suggest valine, leucine, or isoleucine residues.

7. **Amidinium Groups**: The presence of C(=N)N groups could also indicate amidinium groups, commonly a feature of guanidino groups found in arginine.

Overall, the molecule is a polypeptide with several post-translational modifications and complex cross-links like disulfide bonds. Its structure suggests that it plays a critical role, possibly as a signaling molecule, enzyme, or structural protein. Given its size and complexity, this SMILES likely represents a biologically active peptide or protein with specific folding crucial for its function.

---

## 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 given molecule's SMILES is "CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O". This describes a fatty acid known as eicosapentaenoic acid (EPA).

Analyzing the SMILES:

1. **Main Carbon Chain:**
   - The molecule has a long hydrocarbon chain consisting of 20 carbon atoms in total.
   - The main chain is linear with alternating single and double bonds in the first part and then a saturated chain towards the end.

2. **Double Bonds:**
   - There are five double bonds present in this molecule, each noted by "/C=C\". 
   - These double bonds are conjugated as indicated by the alternating pattern of single and double bonds starting from the second carbon. 
   - The use of slashes ("/" and "\") indicates the stereochemistry of the double bonds, representing the E/Z isomerism or cis/trans isomerism. In this case, it represents that they are in the trans configuration.

3. **Carboxylic Acid Group:**
   - The terminal portion of the molecule, "CCCCCCCC(=O)O", represents the carboxylic acid functional group. 
   - The carboxylic acid group (COOH) is a key feature in defining this molecule as a fatty acid. It consists of a carbon double-bonded to an oxygen (carbonyl group) and single-bonded to a hydroxyl group (-OH).

4. **Saturated Tail:**
   - Following the last double bond, the rest of the molecule is a saturated hydrocarbon tail leading to the carboxylic acid group. 

Overall, this molecule is a polyunsaturated fatty acid with a total of 20 carbon atoms and five double bonds. This structure is typical of omega-3 fatty acids, which have significant roles in biological systems.

---

## 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 SMILES string provided represents a complex organic molecule. Let's break down its structural features:

1. **Cyclohexane Rings (C[C@@H]1CC[C@H]2 and the subsequent sections):** The molecule contains multiple cyclohexane (six-membered carbon) rings. These are common in steroids and other complex natural products.

2. **Stereo Centers:** The SMILES contains several chiral centers denoted by `@`. These specify the 3D configuration of the molecule, indicating the clockwise or counterclockwise arrangement of substituents around the chiral center. The presence of many stereocenters implies that this molecule has a complex three-dimensional structure.

3. **E/Z Double Bonds (C=C):** The notation `/` and `\` indicates the trans (E) or cis (Z) configuration of double bonds, respectively. These are geometric isomers that contribute to the molecule's overall 3D shape.

4. **Functional Groups:**
   - **Ketones (C=O):** There are several carbonyl groups, indicating the presence of ketones or ester functional groups within the structure.
   - **Esters (OC=O):** Ester linkages appear within the compound, suggesting the molecule may be a type of esterified compound.
   - **Methoxy Groups (OC):** The molecule features methoxy groups, which are indicative of ether linkages.

5. **Multi-Ring System with Bridging:** The structure suggests a polycyclic compound with multiple rings interconnected, likely forming a steroid-like skeleton with bridging functionality. The complex cycling and bridging pattern is a characteristic of advanced natural compounds.

6. **Protected Groups:** The methoxy (OC) and complex carbonyl functionalities may indicate the presence of protected moieties, which is common in synthesized molecules to stabilize certain reactive parts of the molecule.

7. **Heteroatoms and a Lactam ring (CCCCN):** The nitrogen atom in a series with other carbons hints at the presence of a heterocyclic amine structure, potentially forming a lactam ring system, which is a common structure in many pharmacologically active compounds.

8. **Hydroxyl Groups (O):** The presence of hydroxyl groups, indicated by the various `OC` and oxygen connections, indicates potential sites for hydrogen bonding and influences solubility and reactivity.

Overall, the molecule is highly complex, featuring a polycyclic ring system with multiple chiral centers, numerous functional groups such as ketones, esters, and ethers, and is likely a synthetic derivative of a biologically active compound. It exhibits structural complexity typical of advanced pharmaceuticals or natural product analogs.

---

## 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 given SMILES represents a complex molecule. Let's break down its structural features:

1. **Core Structure**: 
   - The SMILES includes several ring systems. The core structure of the molecule is likely a polycyclic scaffold, given the complexity and multiple ring closures indicated by the numbers.

2. **Nitrogen-containing Ring**:
   - The presence of "CN1CCC" suggests a five-membered ring (likely a pyrrolidine or piperidine derivative) due to the nitrogen atom and the pattern of carbon atoms.

3. **Aromaticity**:
   - The presence of "=C" and "=O" indicates double bonds, likely forming conjugated systems and aromatic rings. 
   - The SMILES notation contains many "C=", which are part of aromatic systems, contributing to the stability and planarity of those regions.

4. **Chirality**:
   - The "[C@H]" notation specifies chiral centers. This molecule has two stereocenters, denoted by the "C@H", indicating specific three-dimensional orientations of these carbon atoms.

5. **Methoxy Groups**:
   - "OC" at various positions indicates methoxy (–OCH₃) functional groups. These appear to be attached to rings, contributing to the molecule's functionalization and solubility.

6. **Overall Structure**:
   - This is a polycyclic, chiral, and functionalized structure likely composed of fused aromatic and heterocyclic rings with methoxy groups attached. The chiral centers suggest that the molecule can exist in different stereoisomers with distinct biological activities.

7. **Linkages and Functional Groups**:
   - The molecule is linked through various ring systems, indicative of a complex network which may form the basis of its pharmacological or chemical properties.

This structural description aligns with typical characteristics of complex synthetic or natural compounds often found in pharmaceuticals or bioactive molecules. Such molecules are designed for specific interactions with biological targets, leveraging the spatial arrangement of atoms and functional groups.

---

## 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 provided is a complex carbohydrate derivative, likely a polysaccharide bonded with multiple N-acetyl groups and possibly representing a portion of glycoprotein or glycolipid with multiple acetylglucosamine units. 

Let's break down its structural features:

1. **Carbohydrate Backbone**: 
   - The molecule consists of multiple sugar rings. Each sugar ring can be identified by repeating units like `[C@H](O)` and `[C@@H](CO)O`.
   - These sugars have an abundant presence of hydroxyl groups (`-OH`), which are denoted by `O` followed by `H`.

2. **N-Acetyl Groups**: 
   - There are acetyl groups attached to nitrogen (`N[C@@H]`), indicated by segments like `NC(=O)C`. 
   - The nitrogen atom is likely part of an N-acetylglucosamine or another acetylated sugar derivative, a common component of glycoproteins and glycolipids.

3. **Glycosidic Linkages**: 
   - The molecule features multiple glycosidic linkages, which are ether linkages (`O`) connecting sugar units, represented by `O[C@H]` or `O[C@@H]`.

4. **Stereochemistry**: 
   - The molecule exhibits specific stereoisomerism, as denoted by numerous chiral centers (`[C@@H]` and `[C@H]`). 
   - The use of `@` symbols in SMILES (such as `C@@H`) indicates the chirality, specifying the 3D configuration around the carbon atoms.

5. **Terminal Groups and Linkages**: 
   - The terminal ends of the molecule have common sugar and acetamide groups.
   - The terminal acetamide groups or acetyl groups (`OC(=O)C`) further indicate the presence of modified sugars potentially involved in forming more extensive bioconjugated structures.

This SMILES string describes a highly functionalized, stereochemically complex macromolecule likely involved in biological recognition or structural functions within cells. It might be part of a cellular recognition system, such as the glycosylation units of proteins.

---

## 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 given molecule's SMILES representation describes a complex molecule with several distinct structural features. Here's a breakdown of these features:

1. **Amino Acid Backbone**: The molecule contains multiple peptide bonds (C(=O)N), indicating that it's a polypeptide or peptide-like compound. This is evidenced by sequences typical of proteinogenic amino acids, such as -CC(=O)N- and fragments with amine (NH) and carboxamide (C(=O)N) groups.

2. **Chiral Centers**: The presence of multiple @ and @@ symbols indicates several chiral centers in the molecule. These chirality indicators are crucial as they specify the molecule's three-dimensional configuration, which can significantly impact the biological activity and interaction with biological targets.

3. **Heterocyclic Rings**: The molecule contains several nitrogenous rings that resemble purines or pyrimidines. Sequences like C2=CN=CN2 suggest the presence of imidazole-like or purine/pyrimidine base structures. These are common in nucleotides or related bioactive structures.

4. **Carbohydrate Regions**: The presence of multiple -O- groups with cyclic patterns, such as O[C@H]3[C@H], suggests that portions of the molecule are carbohydrate-like rings. These resemble pyranose forms of sugars like glucose or ribose, indicating that the molecule has glycosidic elements typical of RNA or DNA backbones or other glycoconjugates.

5. **Urea and Guanine Derivatives**: The segments involving N-C(=O)-N and N=C(N)-N suggest the presence of urea or guanine moieties. These functional groups are common in various bioactive molecules and can participate in hydrogen bonding, affecting molecular interactions.

6. **Thiazole Rings**: The fragments involving sulfur and nitrogen atoms like CS5) and =NC= indicate thiazole rings. Thiazoles are heterocyclic compounds containing both sulfur and nitrogen, and they are found in many natural and synthetic bioactive compounds.

7. **Polyamine Side Chains**: The presence of NCCCCN suggests polyamine-like chains, common in biological molecules such as spermine or spermidine, which interact with nucleic acids and proteins.

Overall, the molecule features a complex array of structural elements: peptide-like chains, multi-ring heterocycles, sugar moieties, and potentially bioactive functional groups, indicating a sophisticated biological role or pharmacological profile. Such complexity is characteristic of engineered peptides, nucleotides, or drugs designed to interact with multiple biological targets.

---

## 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 given SMILES representation, C(=O)(N)[O-], describes an anion with the structure similar to that of a carbamate ion.

Here's the breakdown of the structural features:

1. **Carbonyl Group (C=O):** 
   - The molecule contains a carbonyl group (C=O), which is a carbon atom double-bonded to an oxygen atom. This functional group is characteristic of various organic molecules such as ketones, aldehydes, carboxylic acids, and their derivatives.

2. **Amine Group (N):**
   - There is a single nitrogen atom (N) bonded to the central carbon, typical of amino or amide groups. Here, it forms part of the carbamate ion system.

3. **Negative Charge on Oxygen ([O-]):**
   - The molecule features an oxygen atom with a negative charge, indicated by [O-]. This suggests that it has accepted an electron, resulting in an anionic oxygen, which is characteristic of resonance structures often found in oxyanions.

4. **Carbamate Ion Structure:**
   - The overall disposition implies a resemblance to the structure of a carbamate ion, where the carbon is bonded to one oxygen atom (as a carbonyl), another oxygen atom bearing a negative charge, and a nitrogen atom. This configuration suggests that it may partake in resonance stabilization between the different atoms.

The SMILES notation succinctly captures the basic ionic structure with the associated charge, though in practice, further specifics like stereochemistry are not employed in this simple representation.

---

## 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 given molecule is a complex organic compound, and its SMILES representation reveals several of its structural features. Let's break it down:

1. **Main Structure**: The SMILES string corresponds to an ester derived from phosphatidic acid, likely representing a phosphatidate lipid. It contains two long hydrocarbon chains and a phosphate group.

2. **Hydrocarbon Chains**: 
   - The portion `CCCCCCCCCCCCCCCCCC` represents a saturated hydrocarbon chain, specifically an eicosanyl group (20 carbon chain).
   - The chain `CCCCCCC/C=C\CCCCCCCC` is another long hydrocarbon chain comprising a total of 18 carbon atoms, with a cis-double bond indicated by `/C=C\`. This suggests that this is an unsaturated fatty acyl group, likely resembling oleic acid (cis-9-octadecenoic acid).

3. **Ester Linkages**: 
   - Two ester linkages are present: 
     - The SMILES sections `(=O)O` attached to the long carbon chains indicate the ester bonds with a glycerol backbone.
     - These esterified positions are typical for fatty acids linked to the glycerol backbone of phospholipids.

4. **Glycerol Backbone**: 
   - The segment `[C@H](COP(=O)(O)O)OC(=O)` shows part of the glycerol backbone. The `C@H` indicates chirality at the carbon center, suggesting a specific stereochemistry likely due to a phospholipid.
   - The glycerol backbone connects to one of the esters via `OC(=O)` and is linked to a phosphate group via `COP(=O)(O)O`.

5. **Phosphate Group**:
   - The section `P(=O)(O)O` is characteristic of the phosphate group, an essential feature of phospholipids, providing the molecule with polar properties and enabling its function in biological membranes.

6. **Overall Structure**:
   - The molecule is structured as a diacylglycerol phosphate, with two long fatty acid tails (one saturated and one unsaturated) and a phosphate group, typical of phospholipids present in biological membranes. Such molecules contribute to membrane bilayer formation due to their amphipathic nature, possessing both hydrophobic tails and a hydrophilic phosphate head.

Together, these features suggest that the molecule is a phosphatidate, a phospholipid precursor found in various metabolic pathways within cells.

---

## 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 provided SMILES string represents a complex organic molecule. Let's break down its structure into key features:

1. **Long Alkyl Chains:**
   - The molecule consists of very long hydrocarbon chains with 24 carbon atoms on one side (`CCCCCCCCCCCCCCCCCCCCCCCC`) and 16 on the other side (`CCCCCCCCCCCCCCC`). These represent saturated alkyl chains commonly found in fatty acids or lipid structures.

2. **Amide Linkage:**
   - There is an amide group in the structure, indicated by `(=O)N`. This suggests a peptide-like bond where a carbonyl group (C=O) is attached to a nitrogen atom, connecting the two long alkyl chains.

3. **Sugar Moiety:**
   - The presence of `[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)` suggests a sugar or similar cyclic ether structure. This part of the molecule resembles a pyranose ring, which is common in carbohydrates.
   - The specific notations such as `[C@@H]` and `[C@H]` indicate the stereochemistry (3D orientation) of each chiral center within the sugar.

4. **Hydroxyl Groups:**
   - Several hydroxyl groups (-OH) are present in the sugar moiety, indicated by `O` connected to carbon atoms. These groups are crucial for solubility properties and participate in hydrogen bonding.

5. **Stereochemistry:**
   - The molecule contains multiple chiral centers denoted by the `@` symbol in `[C@@H]` and `[C@H]`. These define the specific 3D orientation of the atoms, which is crucial for the biological activity and interaction of the molecule.

Overall, the SMILES string represents a fatty acid or lipid derivative molecule with amide and carbohydrate (sugar) components, exhibiting complex stereochemistry and multiple hydroxyl groups typical of biologically active substances.

---

## 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 given molecule's SMILES representation is "CC(C)CCCCCCCCCCCC(=O)O". This notation describes a carboxylic acid known as myristic acid, also called tetradecanoic acid. 

Here's an explanation of its structural features:

1. **Carbon Chain**: The core structure of the molecule is a long carbon chain. The SMILES indicates 14 carbon atoms in this chain:

   - "CC(C)" represents the initial branching with the first three carbon atoms, where the second carbon is part of the main chain and the first carbon is a methyl group branching off the second.
   - "CCCCCCCCCCC" represents a linear sequence of carbon atoms, totaling 11 additional carbons.

2. **Carboxylic Acid Group**: The "C(=O)O" at the end of the SMILES indicates the presence of a carboxylic acid functional group:

   - "C(=O)" describes a carbonyl group (C=O), where the carbon is double-bonded to an oxygen.
   - "O" after the carbonyl signifies the hydroxyl group (-OH) attached to the carbonyl carbon, forming a carboxylic acid group (-COOH).

3. **Alkyl Branching and Saturation**: The structure signifies that the compound is a saturated fatty acid, meaning all carbon-carbon bonds in the carbon chain are single bonds. The "(C)" branching near the beginning denotes a simple methyl group present at the second carbon, contributing to the overall aliphatic (acyclic saturated hydrocarbon) nature of the molecule.

Overall, myristic acid is a 14-carbon saturated fatty acid, with no double or triple bonds in the hydrocarbon chain, ending with a carboxylic acid group.

---

## 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 SMILES notation provided represents a molecule with several notable structural features. Let's break it down:

1. **Linear Alkane Chain:**
   - The initial portion, "CCCCC", indicates a straight chain of five carbon atoms, constituting a pentyl group.

2. **Conjugated Double Bonds:**
   - The notation "/C=C\\" refers to a trans double bond, due to the slashes around it. There are two of these conjugated double bonds in the sequence, indicating a 1,3-butadiene type structure with trans configurations.

3. **Chirality:**
   - The symbol "[C@@H]" specifies that there is a chiral center at this particular carbon atom. The "@@" sign indicates the stereochemistry, specifically counterclockwise (S) configuration when priorities are assigned according to the Cahn-Ingold-Prelog priority rules.

4. **Long Hydrocarbon Tail:**
   - The sequence "CCCCCCCC" following the chiral center represents eight additional carbon atoms forming a linear hydrocarbon chain, typically indicative of a long hydrophobic tail.

5. **Carboxylate Group:**
   - The ending of "CCCCCCCC(=O)[O-]" represents a carboxylate group (the conjugate base of a carboxylic acid), which typically denotes deprotonation at physiological pH, making the molecule an anion. This functional group is characterized by a carbon double-bonded to oxygen (carbonyl group) and bonded to an oxygen anion.

6. **Hydroxy Group:**
   - The chiral center also has a hydroxyl group (-OH) attached, contributing to the molecule's overall polarity and possible involvement in hydrogen bonding interactions.

In summary, this molecule is an unsaturated fatty acid derivative with a carboxylate end group, a hydroxyl group, and a long hydrophobic alkyl chain featuring conjugated trans double bonds. The presence of the chiral center may influence the molecule’s biological activity or how it interacts with other chiral species.

---

## 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 given SMILES represents a complex organic molecule with multiple stereocenters, known as a steroid glycoside. Let's break down its structural features:

1. **Steroid Backbone:**
   - The SMILES string describes a molecule with a classic tetracyclic steroid structure, recognized by its four fused rings: three six-membered cyclohexane rings (labeled as A, B, and C) and one five-membered cyclopentane ring (labeled as D).
   - These rings are connected in the traditional pattern found in steroids, forming a cyclopenta[a]phenanthrene nucleus.

2. **Chirality and Stereochemistry:**
   - The symbols [C@H] and [C@@H] indicate the presence of chiral centers with specific configurations (R or S, which correspond to @ and @@ respectively). The molecule contains several chiral centers at critical positions that establish its 3D structure and biological function.
   - These chiral centers are essential for the biological activity of steroids, as they determine how the molecule interacts with enzymes and receptors.

3. **Functional Groups:**
   - The notation reveals multiple hydroxyl groups (OH) attached to the rings, indicating that the steroid is hydroxylated at several positions, a common modification for metabolic regulation and activity modulations.
   - An ester group (with the notation "OC(=O)") indicates an esterified position, likely contributing to the molecule’s function or solubility properties.

4. **Glycosidic Linkage:**
   - The SMILES string indicates the presence of a glycosidic linkage involving a pyranosyl group (a sugar component) at one of the hydroxyl groups of the steroid nucleus. This forms a steroid glycoside, which could impact the solubility and biological properties of the molecule.

5. **Cyclopropyl and Cyclohexyl Structural Motifs:**
   - A side chain indicates ring-fused cyclopropane functionalities, which is less common but known in some synthetic derivatives or less common natural examples.
   - The intricate cyclization patterns suggest the presence of complex conformational dynamics.

Overall, this molecule shows characteristics typical of complex steroid structures with additional sugar moieties and other functional groups adding to its complexity and possible bioactivity.

---

## 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 given SMILES string represents a complex molecule that appears to be a form of penicillin or a similar beta-lactam antibiotic coupled with an amino acid, likely in a salt form or conjugated manner.

### Structural Features:

1. **Core Structure:**
   - **Beta-lactam Ring:** The SMILES representation indicates there might be a beta-lactam ring, which is characteristic of penicillin antibiotics. This four-membered lactam ring is crucial for the antibiotic activity.

2. **Thiazolidine Ring:**
   - Adjacent to the beta-lactam ring is often a thiazolidine ring in penicillin structures. However, in this specific SMILES, it is not readily apparent but might be integrated in a modified form.

3. **Lactone and Ester Groups:**
   - Multiple lactone and ester functional groups can be identified. These groups are often present in complex metabolites or modified antibiotic molecules for altered delivery or pharmacokinetics.

4. **Chiral Centers:**
   - The molecule contains several stereocenters, denoted by the @ symbols in the SMILES string. These chiral centers are critical as they influence the molecule's biological activity and interaction with biological targets.

5. **Phenyl Rings:**
   - Several phenyl rings (benzene rings) are present, indicating aromatic features. Such rings can play a role in molecular interactions such as stacking and hydrophobic interactions.

6. **Carboxylate Ions and Amine Group:**
   - The following segment `C(CC(=O)O)[C@@H](C(=O)O)N` suggests the presence of an amino acid (like glutamate or aspartate). This part of the molecule is likely involved in conjugation or as a counterion.

7. **Functional Groups:**
   - Numerous ketone and amide functionalities are present, which are important for defining reactivity and solubility. Ketones may appear in ester linkages, indicating possible points of hydrolysis or metabolic degradation.

### Biological Relevance:
- If the molecule is indeed a penicillin derivative or analog, it would be involved in inhibiting bacterial cell wall synthesis by targeting penicillin-binding proteins in bacteria, leading to cell lysis.
- The amino acid component might serve as a stabilizing group or a spacer to modify the distribution and uptake of the active antibiotic moiety.

Due to the complexity of the molecule, comprehensive analysis would require visualization through molecular modeling software or further computational or experimental chemistry techniques to precisely decipher the 3D conformation and possible activity.

---

## 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 provided SMILES notation represents a complex organic molecule with several distinct structural features indicative of its stereochemistry and possible biochemical activity. Here's a detailed explanation:

1. **Basic Structure**:
   - The molecule contains a bicyclic structure denoted by the numbers in the SMILES indicating ring formation. Specifically, "N1CC2" and "[C@H]31" indicate multiple fused rings.

2. **Stereochemistry**:
   - The presence of stereoisomers is indicated by the use of '@' and '@@' symbols. These specify the configuration around chiral centers, which are carbon atoms bonded to four different substituents, making them capable of existing in multiple stereoisomeric forms.
   - This SMILES indicates numerous chiral centers with specific R/S configurations, key for recognizing the specific three-dimensional arrangement essential for biological activity.

3. **Functional Groups**:
   - The molecule contains an amine group (CCN), an alcohol group (OH), and an ester (OC=O) functional group. These contribute to the molecule's polarity and potential reactivity.
   - There is also a carbon-carbon double bond (=C) present, contributing to molecular rigidity and potential sites for chemical reactions.

4. **Ring Systems**:
   - The structural complexity is increased by the presence of numerous rings, including at least one nitrogen-containing ring (pyrrolidine or similar heterocycle) related to the indication of "N1CC".

5. **Substituents**:
   - Methyl groups (CH3) are noted (CC), which often impact the molecule's solubility, stability, and interactions with biological targets.
   - A hydroxyl group (OH) indicating alcohol functionality typically involved in hydrogen bonding interactions.

6. **Auxiliary Notation**:
   - Conventional notation of a molecule’s SMILES might also imply other implicated atoms or assumed hydrogen attachments that are standard in organic chemistry structural assumptions.

This molecule's complexity, including multiple stereocenters, diverse functional groups, and its numerous ring systems, suggests potential biological activity, warranting further investigation into its functionality or relevance, possibly in pharmacology or biochemistry contexts. Understanding each functional group's implications and the stereochemical configuration is crucial for any synthesis or application related to this compound.

---

## 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 given SMILES string represents the molecule known as erythromycin A, which is a macrolide antibiotic. Let me break down its structure for you:

1. **Aromatic Rings**: The SMILES contains two aromatic rings:
   - The first part of the SMILES (COC1=CC=C(C=C1)...) describes a methoxybenzene group. This consists of a benzene ring with a methoxy group (–OCH3) attached to it.
   - The subsequent aromatic ring is part of the chromone core structure (...C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O). This is a fused bicyclic system comprising a benzene ring and a pyrone ring (a six-membered ring containing an oxygen atom and a ketone group).

2. **Substituents**:
   - **Methoxy groups**: The molecule has multiple methoxy groups (–OCH3) attached to the chromone core, which are represented by the “OC” segments in the SMILES.
   - **Hydroxyl Group**: The last "O" in the SMILES indicates a hydroxyl group attached to the chromone core, contributing to the phenolic nature of the structure.

3. **Heterocyclic Chromone**: This part of the molecule indicates the presence of chromone, which has a bicyclic structure consisting of a benzene ring fused with a pyrone ring (a six-membered aromatic ring that contains an oxygen atom and a carbonyl group).

4. **Functional Groups**:
   - The chromone structure inherently contains a ketone group (=O) due to its pyrone component, indicated in the SMILES as C=O.
   - The presence of multiple methoxy groups further enhances its chemical functionality.

Overall, this molecule showcases aromaticity, methoxy functionalization, and a chromone core, contributing to its chemical and potentially its biological properties.

---

## 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 given SMILES string represents the complex organic molecule Erythromycin A, an antibiotic. Let's break down its structural features:

1. **Lactone Ring**: The core of erythromycin A is a 14-membered lactone ring. The lactone functionality, an ester, is shown by the `C(=O)O` group linking the carbon chain. This large ring structure is typical of macrolides.

2. **Glycosidic Bonds**: Attached to the main macrolactone ring structure, there are two sugars connected via glycosidic linkages:
   - **Desosamine**: This is an amino sugar attached to the C5 position of the lactone ring.
   - **Cladinose**: Another deoxy sugar that is usually attached at the C3 position of the lactone ring.

3. **Chirality**: The SMILES string features stereochemical markers like `@` and `@@`, indicating the presence of multiple chiral centers. The stereochemistry is crucial for the biological activity of erythromycin, determining how it interacts with bacterial ribosomes.

4. **Hydroxyl Groups**: Multiple hydroxyl (-OH) groups are present on the macrolide ring, contributing to the molecule's solubility and hydrogen-bonding capabilities. These groups are strategically positioned around the ring to influence both the pharmacokinetic properties and the interactions with biological targets.

5. **Keton and Aldehyde Groups**: The `C(=O)C` portions in the molecule indicate the presence of keto groups. Also, there is a notable aldehyde group attached which contributes to the molecule's reactivity and potential derivatization sites.

6. **Aromatic and Ester Linkage**: At the terminal end of the molecule, there's an aromatic ring, shown as `C6=CC=CC=C6`, which typically is part of derivatized forms of erythromycin.

This structure represents Erythromycin A's complete, erythromycin’s structural backbone combined with desosamine and cladinose sugars, creating a complex scaffold that determines the molecule's mechanism as a macrolide antibiotic.

---

## 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 given SMILES string `COC1=CC(=C(C=C1Cl)OC)Cl` represents the molecule known as 3,5-Dichloroanisole. Let’s break down its structural features step by step:

1. **Ring Structure**: The `C1=...=C1` suggests a benzene ring, which is a six-membered aromatic ring. 

2. **Substituents on the Benzene Ring**: 
   - The `C=C` components in the SMILES indicate double bonds, confirming the aromatic character of the benzene ring.
   - There are two chlorine (`Cl`) atoms attached to the benzene ring. Their positions in the SMILES suggest they are at the 3rd and 5th positions of the anisole (when anisole's methoxy group is at position 1, following the typical convention for such substitutions).

3. **Methoxy Group**: 
   - The `COC` at the beginning of the SMILES indicates a methoxy group (`-OCH3`). This group is attached to the benzene ring and typically occupies the 1st position, making this compound an anisole derivative.

4. **Overall Structure**:
   - The structure can be visualized as a benzene ring with three main substituents:
     - A methoxy group (`-OCH3`) at the 1st position.
     - Chlorine atoms at the 3rd and 5th positions.

In summary, 3,5-Dichloroanisole consists of a benzene ring with a methoxy group in position 1 and chlorine atoms at positions 3 and 5. The presence of these substituents influences the chemical reactivity and properties of the molecule, such as electron distribution and hydrophobicity.

---

## 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 given SMILES string represents a molecule with multiple stereocenters and functional groups. Let's break down its structural features:

1. **Ring Structure**:
   - The compound contains a tetrahydropyran ring, which is a six-membered oxygen-containing ring structure. This is indicated by the component `[C@H]1...O1`, showing there's a heterocyclic ring with five carbons and one oxygen.

2. **Stereochemistry**:
   - The molecule has four stereocenters, as denoted by the `@` symbols in the SMILES string:
     - `[C@H]` indicates the configuration at each chiral carbon. Specifically, these characters represent the absolute configuration (R/S) of each chiral center, which is crucial for the 3D structure of the molecule.
   - The molecule is described with relative configurations around the ring, typically following standard notation.

3. **Functional Groups and Substituents**:
   - **Alcohol Groups**: The presence of several hydroxyl groups (`O`) attached to the ring suggests that this molecule is a sugar or sugar-derived compound. This can be seen where there are connections like `[C@H](O)`.
   - **Ester Moiety**: The segment `CCCCCCC(=O)O` indicates an ester functional group. This is typically a linear chain of carbons ending with a carboxylate that is esterified with the hydroxyl group from the sugar part.
   - This molecule likely represents a complex carbohydrate or a modified sugar with an esterified long-chain fatty acid, suggesting it could be a glycolipid or a related compound.

4. **Aliphatic chain**:
   - The `CCCCCCC(=O)` segment reflects a heptanoyl chain attached as an ester. This long hydrocarbon chain is likely contributing to amphiphilic properties, with a fatty acid esterified to the sugar moiety.

Overall, the structural features indicate that this molecule is a sugar with specific stereochemistry, several hydroxyl groups, and a long-chain fatty acid in ester linkage. This type of structure is common in biologically important molecules like glycolipids.

---

## 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 given SMILES represents an important biological molecule: Adenosine diphosphate (ADP). Here is a breakdown of its structural features:

1. **Ribose Sugar:** The structure includes two furanose rings, which are five-membered sugar rings. The SMILES notation shows two `[C@H]` sequences closed by `O` (oxygen), indicating the presence of ribose sugars. Both sugars have chiral centers, which are specified by the `@H` notation, indicating their stereochemistry.

2. **Phosphate Groups:** The central feature of ADP is the diphosphate group. This is represented by `OP(=O)([O-])OP(=O)([O-])`. The phosphate groups are highly polar and negatively charged due to the `[O-]` notations, indicating deprotonated oxygen atoms.

3. **N-Glycosidic Bond:** The bond between the ribose and the adenine base is represented by `N3C=CC(=O)NC3=O`, where the nitrogen atom forms a glycosidic bond with the ribose sugar.

4. **Adenine Base:** This is the heterocyclic structure attached to one of the ribose rings through the N-glycosidic bond. The adenine component is specified by `N3C=CC(=O)NC3=O`, indicating a purine ring system with notable features such as a carbonyl group (`C=O`) and a secondary amine (`N-C`).

5. **Stereochemistry:** There are several chiral centers, denoted by the `@` symbol, in the ribose sugars, which are crucial for the correct biological function of the molecule. These provide the molecule with specific spatial orientation necessary for interactions with enzymes and other biological molecules.

In summary, ADP consists of two ribose sugars, two phosphate groups linked as a pyrophosphate, and an adenine base, all of which contribute to its role as an energy transfer molecule in cells. The ribose contains several hydroxyl groups contributing to its solubility and reactivity. The phosphoryl chain acts as a key energy currency facilitating many biochemical processes.

---

## 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 SMILES string "C(C(C(=O)O)N)C(=O)O" represents the molecule known as L-alanine, which is one of the 20 standard amino acids. Let's break down its structural features:

1. **Carbon Backbone**: The molecule has a backbone consisting of three carbon atoms. Each of these carbons plays a distinct role in the structure:
   - The first carbon (C1) represents the alpha-carbon, which is central to the molecule.
   - The second carbon (C2) is connected to a carboxylic acid group.
   - The third carbon (C3) forms another carboxylic acid group.

2. **Functional Groups**:
   - **Alpha Carbon (C1)**: It is attached to a methyl group (CH₃), an amine group (NH₂), and the C2 carbon.
   - **Amine Group**: The nitrogen (N) attached to C1 forms the amino group (-NH₂), a key feature of amino acids.
   - **Carboxylic Acid Groups (C=O)O**: The molecule contains two carboxylic acid groups:
     - One is connected to the C2 carbon adjacent to the amino group.
     - The other is connected directly to the methyl group ending with the C3 carbon.
   
3. **Overall Structure**:
   - L-Alanine has a central chiral (asymmetric) center at the alpha carbon (C1) due to its attachment to four different groups: methyl, amine, carboxyl, and a hydrogen atom (implicit in SMILES).
   - The molecule is generally depicted as H₂N-CH(CH₃)-COOH in the context of amino acids where the amino group is typically written on the left in a Fisher Projection. 
   
4. **Isomeric Configuration**:
   - The configuration is considered as L-alanine in biological contexts, but the SMILES doesn't specify stereochemistry as it can only show the structure rather than the 3D orientation. 

Overall, this structure is typical for amino acids, with its amine group, carboxyl groups, and the chiral alpha carbon being key identifying features.

---

## 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 provided SMILES represents a complex organic molecule with multiple stereocenters and several functional groups. Let's break down its structural features:

1. **Carbon Skeleton**: The molecule consists of a relatively large and complex carbon scaffold. It contains several cyclohexane rings, which are fused together. This type of structure is often found in steroidal or terpenoid compounds.

2. **Stereochemistry**: The SMILES notation includes several stereochemical descriptors (e.g., `[C@@H]`, `[C@H]`), indicating the configuration of chiral centers. This suggests the presence of multiple stereocenters, which implies that the molecule is chiral and likely exists in specific enantiomeric forms.

3. **Functional Groups**:
   - **Ketones and Esters**: The presence of the `C(=O)` group indicates ketone functionalities, and the `OC(=O)` fragments suggest ester linkages are present. These esters are likely involved in the connectivity between different parts of the molecule.
   - **Alcohols**: The notation `C(O)` suggests there are hydroxyl groups (-OH) in the molecule, indicating alcohol functionalities.
   - **Oxygen Bridges**: The SMILES string also shows oxygen atoms bridging between carbons, contributing to ether functionalities within the structure.
  
4. **Lactone Moieties**: Given the complexity and the likely presence of oxygen in ring closures, lactone groups might be present as part of the cyclic esters.

5. **Conformational Complexity**: With multiple rings, including fused and potentially bridged cycles, the molecule likely exhibits significant conformational rigidity, typical of polycyclic structures.

6. **Possible Biological Relevance**: Molecules of this type, due to their structural features, often exhibit biological activity and can be found in natural product classes such as steroids, terpenes, or complex polyketides.

In summary, this molecule is structurally complex, with multiple chiral centers, several functional groups including ketones, esters, and alcohols, and a significant degree of conformational specificity due to its polycyclic architecture. This structural profile suggests potential functionalities relevant to biological systems.

---

## 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 SMILES string describes a highly complex molecule, capturing the intricate details of its stereochemistry and ring systems. Let's break down the structural features of the molecule:

1. **Cyclohexane Ring System (Multiple Fused Rings):** The SMILES appears to represent a polycyclic molecule with several cyclohexane rings. There are chiral centers and cis/trans isomerism likely arising from the intricate cycling and stereochemistry.

2. **Steroid-like Backbone:** The core of this molecule seems to be composed of multiple fused cyclohexane rings, commonly observed in steroid skeletons. These are characterized by three hexagonal rings and often a pentagonal ring that form the backbone.

3. **Saccharide Appendages:** The existence of several hydroxyl groups (-OH) suggests the presence of sugar moieties attached to the core structure. The SMILES shows fragments of several pyranose rings, indicative of fused sugar units (possibly glycosidic linkages).

4. **Chirality and Stereochemistry:** Numerous chiral centers denoted by the '@' and '@@' symbols specify the stereochemistry. The stereochemical descriptors provide the 3D configuration of each chiral center, which is essential for understanding its interaction with biological targets.

5. **Glycosidic Oxygen Bridges:** There are multiple ether bridges (oxygen atoms between carbon atoms), suggesting glycosidic linkages typical of oligosaccharide structures. These linkages connect sugar units to each other or to other parts of the molecule.

6. **Potential Functional Groups:** Hydroxyl moieties are present, possibly conferring solubility and reactivity. These -OH groups may participate in hydrogen bonding, affecting the molecule's physical properties.

The given SMILES string suggests a complex natural product or synthetic molecule with features of both a steroid and polysaccharide, highlighting its biochemical versatility or specificity in binding interactions. Such structures are often found in bioactive compounds, including pharmaceuticals, where their precise stereochemistry is crucial for their biological activity.

---

## 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 given SMILES represents a complex molecule composed of several distinct structural features. We can break down the molecule into its major components and identify key structural features:

1. **Backbone and Hydrocarbon Chains**:
   - The SMILES begins with "CCCCCCCC/C=C\CCCCCCCC", indicating a hydrocarbon chain with a cis-double bond. This part represents a long alkyl chain typical in fatty acids or lipid-derived molecules. There are two identical segments indicating two long hydrophobic chains possibly derived from fatty acids.

2. **Ester and Ether Linkages**:
   - The segment "C(=O)O[C@H](COC(=O)" indicates the presence of two ester linkages. Esters are characterized by the carbonyl group (C=O) attached to an alkoxy group (O-C).
   - The "[C@H]" indicates a chiral center, meaning this carbon atom is bonded to four different groups, which introduces stereochemistry into the molecule.

3. **Phosphate Group**:
   - "COP(=O)([O-])O" represents a phosphate group. This group is bonded to the central carbon backbone through an ether linkage ("CO") and exhibits characteristic phosphorus-oxygen linkages (P=O and P-O-) commonly found in bio-molecules like nucleotides and phospholipids.

4. **Choline Group**:
   - The terminal part "CC[N+](C)(C)C" suggests a choline group, highlighting a quaternary ammonium ion, where nitrogen is bonded to four organic groups (trimethylamine). This is indicative of the headgroup typical of phosphatidylcholine, a major component in phospholipid membranes.

5. **Overall Structure**:
   - The structure is reminiscent of a complex lipid, likely a phosphatidylcholine derivative, comprising two hydrophobic fatty acid-like chains, a glycerol backbone linking to phosphate, and further linked to a choline group. The presence of the long hydrocarbon chains (C=C unsaturation), ester linkages, a phosphate group, and a choline headgroup align with structural characteristics of phospholipids.

This analysis highlights this molecule's amphiphilic nature, with distinct hydrophobic tails and a hydrophilic head, underscoring its potential role in forming bilayers or membranes.

---

## 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 given molecule is represented by the SMILES notation: `COC1=C(C=CC(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O`.

Let's break down its structure:

1. **Methoxy Substituent** - The structure begins with `CO`, indicating a methoxy group attached to the aromatic ring.

2. **Aromatic Ring** - `C1=C(C=CC(=C1)` represents a phenyl ring (a six-carbon aromatic ring). This is an aromatic benzene ring with alternating double and single bonds.

3. **Aldehyde Group** - The `C=O` within `(=C1)C=O` indicates an aldehyde group attached to the aromatic ring.

4. **Oxygen Bridge (Ether Linkage)** - `O[C@H]2` reveals an ether linkage connecting the aromatic ring to a sugar ring. The `O` denotes the oxygen atom creating this connection.

5. **Pyranose Ring** - The section `[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O` indicates a six-membered pyranose ring, which is a monocyclic ring typically found in sugars, featuring several hydroxyl (-OH) groups.

6. **Stereochemistry** - The `@` symbols denote stereochemistry. The molecule has multiple chiral centers, indicated by `C@H` or `C@@H`. These stereochemical markers provide information on the three-dimensional configuration of the molecule, where the orientation is specified:
   - `[C@H]2` - The second carbon has the R/S configuration (same for others).
   - `[C@@H]` implies the opposite absolute configuration to `[C@H]`.

7. **Five Hydroxyl Groups** - The presence of `[C@H](O2)CO)O)O)O` indicates multiple hydroxyl groups typical in sugars, contributing to hydrogen bonding and solubility in water.

Summarizing the features, it is evident that this molecule is likely a glycosylated aromatic aldehyde, combining characteristics of a benzaldehyde derivative with a hexose sugar unit (pyranose form), joined through an ether linkage, and exhibiting specific stereochemistry due to its chiral centers. This structure is typical of natural glycosides found in various biochemical contexts.

---

## 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 given molecule with the SMILES notation C1=CC(=C(C=C1O)O)O represents a compound known as pyrogallol. Let's break down the structural features:

1. **Benzene Ring**: The structure starts with "C1=CC=CC=C1", which represents a benzene ring. This is a six-membered carbon ring with alternating double bonds, making it aromatic.

2. **Hydroxyl Groups**: The rest of the SMILES string is "(=C(C=C1O)O)O," indicating the presence of hydroxyl groups (OH). In pyrogallol, there are three hydroxyl groups attached to the benzene ring.

3. **Substitution Pattern**: The positions of the hydroxyl groups on the benzene ring are ortho to each other, meaning they are adjacent. In pyrogallol, the hydroxyl groups are at the 1, 2, and 3 positions on the benzene ring, giving it the IUPAC name 1,2,3-trihydroxybenzene.

These features give pyrogallol its chemical properties. The presence of three hydroxyl groups also makes it quite polar and capable of forming hydrogen bonds. This affects its solubility and reactivity, particularly in aqueous environments and in reactions involving oxidation.

---

## 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 given SMILES represents a complex molecule with several interesting structural features. Let's break down the molecule step by step:

1. **Smaller Structural Units**: The SMILES can be divided into recognizable fragments. It appears to describe a polycyclic compound with a sugar-like moiety and multiple methoxy groups.

2. **Methoxy Groups**: The presence of "COC" indicates methoxy groups attached to aromatic rings. They appear in several positions within the structure: primarily attached to the benzene rings.

3. **Benzene Rings**: The presence of alternating single and double bonds indicates aromatic benzene rings. You can identify two such aromatic rings in this structure, each substituted with methoxy groups.

4. **Dioxabicyclooctane Unit**: The structure contains a dioxabicyclooctane moiety, which can be seen in the fragment involving the "[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)" section. This indicates a bridged bicyclic system with oxygen atoms as part of the bridge.

5. **Chirality**: The SMILES string includes chiral centers, as indicated by the "@@"/"@" symbols. This implies that the molecule possesses stereochemistry, which is important for the activity and interaction of many biomolecules.

6. **Oxygen Atoms in the Structure**: Oxygen atoms are found in the methoxy groups and as part of the bicyclic bridge structure (the epoxide-like framework of the dioxabicyclooctane).

7. **Overall Structure**: The molecule appears to combine aromatic systems with a complex polycyclic ether framework. The chirality suggests it could be a natural product or a derivative thereof. The methoxy groups and the specific chiral centers may play a crucial role in its properties, such as solubility, reactivity, or interaction with biological targets.

Let's sum up: This SMILES represents a complex polycyclic organic molecule with aromatic character because of its benzene rings decorated with methoxy substituents and a dioxabicyclooctane framework. Its stereochemistry is indicated by several chiral centers, suggesting the specificity of its 3D conformation. This structure could belong to a class of bioactive natural products or synthetic entities used in pharmacological applications.

---

## 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 given SMILES string represents a molecule with an extensive structure consisting of multiple repeating units and a specific functional group at one end. Let's break down its main structural features:

1. **Backbone Composition**: 
   - The molecule primarily consists of a long hydrocarbon chain with alternating single and double bonds. This is depicted through the successive `C(=C/CC/` patterns. The SMILES notation suggests that the structure features conjugated alkene groups with potential for linear or slightly bent arrangements depending on the specific 3D configuration.

2. **Polyisoprene Structure**:
   - The repeated pattern `(=C/CC/C(=C/` indicates it is similar to a polyisoprene structure, a polymer of isoprene units. Isoprene is a key building block for natural rubber, and this linear repeat may imply a synthetic or modified version.

3. **Functional Group**:
   - Towards the end of the chain, the string `COP(=O)(O)OP(=O)(O)O` indicates the presence of a phosphate diester group. This group includes two phosphate moieties connected via an ester linkage, key to many biological molecules and synthetic polymers. The presence of this group suggests a possible involvement in biochemical applications.

4. **Overall Length and Size**:
   - The extensive repetition of the chain indicates that the molecule is likely a high-molecular-weight compound, emphasizing its polymeric character.

5. **Cis/Trans Configuration**:
   - The SMILES notation uses closures `/` and `\` which tell about stereochemistry in implicit form. As per given, it implies that atoms across double bonds have specific steric arrangements.

In summary, the molecule is a very large polyene that serves as a backbone with many repeating unsaturated segments, suggesting a polymer-like nature, capped with a critical biologically active phosphate ester group. The specific stereochemistry and exceedingly long chain provide potential industrial or biochemical applications similar to those seen in synthetic rubbers or biopolymers.

---

## 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 described by the complex SMILES string is a highly functionalized organic compound, potentially a large polyphenolic structure or derived from a complex natural product like a polyphenolic polymer. The following are the structural features inferred from the SMILES:

1. **Core Structure**: 
   - The molecule seems to feature multiple aromatic rings interconnected, possibly representing multiple fused phenyl or potentially naphthyl-type systems. This is suggested by the presence of multiple sequences of alternating single and double bonds within cyclic structures.

2. **Hydroxy Groups (-OH)**:
   - There are numerous hydroxyl groups (-OH) attached to the aromatic rings at multiple positions, indicating that it likely has extensive hydrogen bonding capability and high polarity.

3. **Ester Linkages**:
   - The presence of numerous "OC(=O)" fragments indicates ester linkages, suggesting that the molecule might be a complex of multiple smaller units connected through ester bonds.

4. **Chiral Centers**:
   - The SMILES notation includes several stereochemical descriptors (e.g., [C@H], [C@@H]), indicating the presence of chiral centers. This suggests that the molecule exhibits stereochemistry, potentially affecting its biological activity or interaction with other chiral entities.

5. **Lactone (Cyclic Ester) Rings**:
   - The structure likely contains several lactone rings (cyclic esters), formed where a carboxylic acid group is condensed with a hydroxyl group, as indicated by the cyclic nature and ester linkages in the structure.

6. **Potential for Glycosidic Bonds**:
   - The structure includes carbohydrate-like motifs, shown by sequences such as "[C@@H](O[C@H]". This might suggest glycosidic bonds, indicating the incorporation of sugar residues or polysaccharide segments.

7. **Cyclic Structure with Phenolic Units**:
   - The combination of features indicates a highly cyclic structure with plenty of phenolic units (phenols), suggesting resemblance to tannins or lignin-related polymers, which are known for their complex, interlinked phenolic structures.

8. **Possible Biological Relevance**:
   - Such a molecule could have natural origins. Polyphenolic compounds like tannins are known for antioxidant properties, interactions with proteins and potential health benefits or natural product activity.

This SMILES describes a highly complex molecule, resembling those found in natural products or complex derivatives thereof. Understanding detailed function and synthesis would require further structural analysis or computational modeling.

---

## 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 given molecule's SMILES represents a complex organic compound with several structural features. Here's a breakdown of its structure:

1. **Core Structure**: The molecule contains a core composed of multiple ring systems, indicating a polycyclic framework. It potentially involves benzene rings, pyrrole rings, or other heterocycles typical of complex polycyclic structures.

2. **Chirality**: The molecule has several chiral centers, indicated by the @ symbols in the SMILES notation. These centers are at specific carbon atoms, showing that the molecule is stereochemically rich and has specific three-dimensional configurations.

3. **Functional Groups**:
   - **Ester Groups**: The presence of 'C(=O)OC' sequences suggests ester functional groups, which are common in many organic molecules and can influence the molecule’s properties such as solubility and reactivity.
   - **Amine and Substituted Amine**: The 'N' atoms with either no hydrogens or being part of a ring likely represent amine functionalities, possibly tertiary amines given the environment indicated.
   - **Oxygens in Ethers and Alcohols**: There are ether linkages (as seen by simple oxygen bonds in sequences without =O), and hydroxyl groups may be present in the stereospecific centers.

4. **Substituents**: Various aromatic rings are likely based on the alternating single and double bonds characteristic of benzene-like structures. These confer aromaticity, which affects stability and electronic properties.

5. **Complexity and Heavy Substitution**: The molecule is heavily substituted, with significant branching and various functional groups adding to its complexity. This suggests potential interesting biological activity given its structural complexity.

Overall, this molecule appears to have a challenging and complex structure with multiple chiral centers, suggesting it is a compound possibly tailored for a specific biological function or pharmacological purpose, such as a synthetic drug or a complex natural product derivative.

---

## 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 given SMILES represents a densely functionalized polycyclic compound. Let's analyze its structural features:

1. **Steroid-like Structure**: The SMILES corresponds to a complex steroid-like structure with multiple chiral centers and ring systems. The stereochemistry implied by the SMILES indicates that the molecule has precise three-dimensional configurations at various centers.

2. **Ring Systems**: The core structure consists of interconnected cyclohexane and other cyclic units, resembling the multi-fused ring systems commonly seen in steroids. The presence of numbers (1-6) in the SMILES indicates cycloalkanes connected to each other, forming a fused ring structure.

3. **Substituted Groups**:
   - The molecule features several methoxy groups (-OCH3), which are represented as "OC" in the SMILES. These groups are attached to specific chiral centers, modifying the molecule's chemical properties.
   - There is an ether linkage, indicated by "COC", which connects two parts of the molecule.

4. **Chiral Centers**: The molecule contains numerous chiral centers, denoted by the "@" symbol. These centers indicate optical activity and a specific three-dimensional arrangement, which is crucial in biological activity and interactions with chiral environments.

5. **Functional Groups**:
   - The presence of hydroxyl groups ("O") suggests polar functional groups attached at strategic positions, potentially affecting solubility and reactivity.
   - The ethylamine chain ("CCN") suggests a region of the molecule that could interact with biological targets through hydrogen bonding and possibly act as a bridge for further modifications.

6. **Stereochemistry**: The "[C@H]", "[C@@H]", and "[C@@]" designations indicate the stereochemistry, showing that each center has a specific handedness. The molecule has a highly defined stereochemical arrangement critical for its biological interaction.

Overall, the molecule described by the SMILES is a complex, stereochemically rich compound likely modeled after a steroid nucleus with additional functional groups enhancing its pharmacological properties. These modifications impact its biological activity and interactions with enzymes or receptors.

---

## 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 given molecule is represented by the SMILES string:

```
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
```

This SMILES describes a complex organic compound with several key structural features:

1. **Chirality**: The SMILES notation includes several chiral centers, as indicated by the symbols `C@@H` and `C@H`. The `@@` and `@` notations indicate the stereochemistry at these chiral centers, specifying the 3D configuration (either S or R) in the molecule. The configuration is determined by the Cahn-Ingold-Prelog priority rules.

2. **Fused Ring Systems**: The molecule features a multi-ring system, which can be inferred from the connectivity of the atoms:

   - The structure involves a bicyclic framework likely derived from chromone or a related scaffold, possibly involving coumarin-like systems given the oxygen-containing rings.
   - The SMILES includes a [4.4.0] bicyclic system constructed by atoms labeled by the descriptors `1` through `4`, indicating a fused or bridged ring structure(s).

3. **Substituents**: The molecule has multiple methoxy groups `OC`, which are ether groups attached to the aromatic rings. These methoxy groups contribute to the electron-donating properties and potential biochemical interactions.

4. **Lactone/Acetal System**: Based on the presence of oxygen atoms and bridged systems (`OCO`), the molecule likely contains a lactone or an acetal/ketal linkage, which is characteristic of certain natural products.

5. **Carbonyl and Ester Functional Groups**: The `OC(=O)` sequence indicates the presence of an ester or an acetoxy group which is often part of complex molecules like these for therapeutic applications or bioavailability through ester linkages.

6. **Aromatic System**: The conjugated system (likely phenyl moieties) is evident from the alternate single and double bonds `C=C`, indicative of aromaticity, which is critical for stability and interaction with biological targets.

These features collectively suggest the molecule could be a complex natural product with pharmaceutical potential, embodying properties typical of polyoxygenated aromatic compounds, such as enhanced bioactivity through its multiple chiral centers and the fused aromatic rings. Understanding its full structure would require additional details like 3D configuration or specific NMR data.

---

## 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 provided SMILES represents a complex tetracyclic structure with multiple chiral centers and functional groups. Let's break down its structural features:

1. **Tetracyclic Framework**: The molecule has a polycyclic structure, comprised of four interconnected rings. These rings are fused to create a complex framework typical of many natural products.

2. **Chirality and Stereochemistry**: There are multiple specified stereocenters in the molecule, indicated by the use of '@' symbols in the SMILES. The use of square brackets, along with '@', denotes the configuration of these chiral centers as R or S. Chirality is crucial for the molecule's biological activity.

3. **Functional Groups**:
   - **Alcohol Groups (OH)**: Several hydroxyl groups are indicated by 'O' following a carbon, representing alcohol moieties that are crucial for solubility and reactivity.
   - **Ketone/Aldehyde Group**: The '=O' notation represents a carbonyl group, which in this context is part of a ketone located in the cyclic structure.
   - **Alkene Bonds**: The presence of '/C=C/' indicates a double bond with specific stereochemistry. This unsaturation can affect the molecule's reactivity and binding properties.

4. **Branched Chains and Substituents**:
   - Methyl groups are indicated by the 'C' directly attached to branches, playing a role in the molecule's hydrophobic character and steric profile.
   - A carboxylic acid terminus is represented by the '(=O)O' group, suggesting potential acidity and the ability to form esters or be involved in hydrogen bonding.

5. **Planarity and Conformation**:
   - Due to the interactions between rings and the arrangement of stereocenters, the molecule likely adopts a specific three-dimensional conformation critical for its biological interactions.
   - The alternating single and double bonds, alongside the sterically significant substituents, will influence the overall planar or non-planar nature of certain parts of the molecule.

This molecule's structure is reminiscent of steroid-like frameworks, where complex ring systems and chirality play a pivotal role in biological function, possibly suggesting it could be an analog or derivative of a natural product.

---

## 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 represented by the given SMILES string is highly complex and consists of multiple rings and stereocenters, indicating it's likely a natural product or a derivative of a polycyclic compound. Here's a breakdown of its key structural features:

1. **Core Structure:** 
   - The molecule contains a steroid-like core, as indicated by the presence of multiple fused carbon rings. This is suggested by the numerous chiral centers and bridgeheads, which are common in steroid structures.

2. **Chirality:**
   - There are multiple chiral centers in the molecule, denoted by the labels [C@H] and [C@@H] within the SMILES string. The specific configuration of these stereocenters ([C@] and [C@@]) indicates the three-dimensional arrangement of the substituents around these carbon atoms, critical for the molecule's biological activity and interaction with other molecules.

3. **Ester Functional Groups:**
   - The presence of multiple ester groups (-COOC-) is evident, as indicated by the repeated pattern of OC(=O)C in the SMILES string. These functional groups suggest that the molecule could be a complex esterified steroid or terpenoid, which affects its solubility and reactivity.

4. **Substituents:**
   - The structure has several acetyl groups (CH3CO-), suggesting the molecule may be highly acetylated, possibly influencing its solubility and interaction with biological molecules.
   - The methoxy group (COC) indicates additional alkoxy functional complexity.

5. **Heteroatoms:**
   - The presence of an aromatic ring with a nitrogen atom, forming a pyridine (denoted by C5=C1N=CC=C5), suggests that the molecule might be a biosynthetic hybrid involving a nitrogen-containing heterocycle.

6. **Bridged Bicyclic Systems:**
   - The notation indicates there are several bridged bicyclic parts of the molecule (likely due to the steroid-like structure), which could impart rigidity and play a role in biological specificity.

7. **Overall Complexity:**
   - The high degree of functionalization and chirality indicates it is a molecule of significant complexity. It might be used in pharmaceuticals or act as a biochemical precursor due to its intricate architecture.
   
This analysis suggests that the molecule is a heavily functionalized polycyclic compound, perhaps involved in biological signaling or enzymatic processes due to its apparent similarity to biomolecules like steroids.

---

## 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 given SMILES string represents a complex polycyclic structure, which appears to be indicative of a steroid-like molecule with multiple stereocenters. Here's an analysis of the structural features:

1. **Core Structure**: The molecule consists of several fused rings forming a polycyclic framework, typical of steroids. It likely contains backbone ring systems common in steroids such as cyclohexane and cyclopentane rings.

2. **Stereochemistry**: The SMILES notation indicates several chiral centers marked by '@' symbols. These chiral centers denote specific three-dimensional configurations important for the molecule's biological activity.

3. **Functional Groups**:
   - **Ketone Groups**: There are multiple instances of “C(=O)” in the SMILES, indicative of carbonyl groups (C=O). These are present as ketones, which are often key functional groups involved in activity.
   - **Hydroxyl Groups**: “C@H)O” suggests the presence of hydroxyl groups (-OH). These are present in several locations, indicating possible sites for hydrogen bonding and increasing solubility in aqueous environments.
   - **Lactone Ring**: The presence of ester linkages "C(=O)O" integrated into the ring structure suggests that lactone rings are part of the architecture. Lactone rings are cyclic esters and can affect the molecule's physical and chemical properties, such as solubility and reactivity.
   
4. **Numbering and Configuration**: The complex series of stereochemical notations (@ and @@) specify the exact 3D orientation of each center. This precise arrangement can dramatically influence the molecule's interaction with biological targets, such as enzymes or receptors.

5. **Overall Architecture**: The combination of fused rings, multiple chiral centers, and various functional groups suggests a highly rigid structure with specific three-dimensional orientation crucial for its function. The arrangement of the hydrophobic cyclohexane rings interspersed with polar functional groups like hydroxyl and carbonyl may be critical to its solubility and activity profile.

This structural analysis indicates that the molecule is highly structured, a characteristic of compounds such as hormones or complex natural products. Such features often underpin specific biological functions, particularly interactions with protein structures.

If you are interested, further analysis or identification may be conducted to determine specific activity or relatedness to known classes of compounds.

---

## 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 described by the given SMILES notation is quite complex and consists of multiple components, including a cobalt-containing moiety. Here's a breakdown of its key structural features:

1. **Macrolide Skeleton**: The core of the molecule is a cyclic structure likely related to a macrolide, characterized by multiple ring structures and numerous stereocenters, denoted by `@` symbols in the SMILES string. The macrolide part contains a conjugated system of double bonds interspersed with carbonyl (C=O) functional groups.

2. **Nucleoside Component**: The portion of the SMILES beginning with `C[N]` suggests a ribose-like sugar ring attached to a nitrogen base, similar to a nucleoside, which is a basic building block of nucleotides. This is supported by the presence of `O` and `OP(=O)([O-])O` groups, which resemble the phosphate backbone seen in nucleotides.

3. **Coordination to Metal**: The presence of `Co+3` at the end of the SMILES string indicates coordination with a cobalt metal center. The structural aspect involving cobalt involves a coordination complex, likely octahedral, typical of cobalt(III) complexes.

4. **Stereochemistry**: The extensive use of stereochemical descriptors (`@@`, `@`) underscores the molecule's chiral nature, indicating multiple chiral centers contributing to its complex three-dimensional structure. 

5. **Cyclic Amidines and Conjugated Enamides**: The SMILES indicates several `C(=N)` systems, which are characteristic of amidines or enamide conjugations, across the backbone of the macrocycle.

6. **Side Chains and Functional Groups**: Several aliphatic side chains and carbonyl groups contribute to the potential functional diversity, possibly allowing for interaction with biological targets or chemical reactivity.

7. **Anionic and Cationic Centers**: The molecule contains anionic `[N-]` centers and a cyanide `[C-]#N` unit, indicating ionic features that play a part in binding or reactivity.

Overall, this molecule appears to be a large, biologically significant compound, potentially a natural product or a complex synthetic analog involving a cobalt coordination complex, nucleotide-like structures, and a macrolide or peptide-like cyclic framework. It also reflects significant stereochemical complexity, common in bioactive molecules.

---

## 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 given SMILES represents a complex organic molecule with multiple stereocenters and functional groups. Let's break down its structural features:

1. **Core Structure**:
   - The molecule has a steroid-like structure with several fused rings, indicated by the presence of multiple bracketed stereodescriptors (e.g., [C@@H], [C@H]), which specify the three-dimensional orientation around chiral centers. 

2. **Stereochemistry**:
   - The use of stereochemical notations like [C@@H] and [C@H] indicates that the molecule has chiral centers, making it optically active. These descriptors provide the configuration (absolute stereochemistry) of each chiral center, which is crucial for the biological activity of many compounds.

3. **Functional Groups**:
   - **Carbonyl Groups**: The presence of C(=O) indicates the carbonyl groups, typical in ketones or amides.
   - **Lactone/Oxylactone**: The O[C@H] connection within a carbon framework suggests the presence of lactone rings, which are cyclic esters.
   - **Alcohol Groups**: The presence of -OH groups is evidenced by several adjacent stereocenters marked [C@@H] or [C@H] attached to oxygen, indicative of hydroxyl groups.
   - **Amide Group**: The segment C(=O)N shows the presence of an amide functionality, potentially linking into a larger macromolecular structure.

4. **Conjugated Diene**:
   - The part represented as /C=C/ and adjacent connections like \C=C\ suggests regions of conjugation. These can influence the electronic properties, UV absorption, and reactivity.

5. **Side Chains and Substituents**:
   - Various side chains extend from the main cyclic structure, which include methoxy groups (OC) and potential alkyl chains providing additional complexity and potential sites for functional biological interactions.

6. **Hydration**:
   - The presence of .O at the end of the SMILES suggests a water molecule is associated or hydrogen bonded to the structure, which could influence solubility or stability.

Overall, the compound described is likely to be a complex natural product or a synthetic derivative with significant biological activity, possibly a macrolide or cyclic polyketide, given the structural features like the cyclic lactone, multiple hydroxyl groups, and precise stereochemistry. These features are critical for its biological function and interactions within biological systems.

---

## 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 given molecule with the SMILES notation "COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O" represents a complex organic structure known as quercetin-3,7,3',4'-tetramethyl ether, a derivative of the flavonoid quercetin. Let's break down the structural features:

1. **Basic Framework:**
   - The molecule is based on the flavonoid backbone, composed of three rings: A benzene ring (A), a heterocyclic pyran ring (C), and another benzene ring (B).

2. **Methoxy Groups (-OCH3):**
   - The SMILES "COC1=CC(=CC(=C1OC)OC)" suggests the presence of three methoxy groups attached to a benzene ring. These methoxy groups are located at positions 3, 4, and 5 of the first benzene ring (A).

3. **Pyran Ring:**
   - The SMILES contains an oxygen bridge "O2" linking two aromatic systems, characteristic of a pyran ring, which is part of the central heterocyclic ring (C) in the flavonoid skeleton.

4. **Ketone and Hydroxyl Groups:**
   - The second benzene ring (B) bears a ketone group (=O) as indicated by "CC(=O)" in the SMILES. Additionally, it bears two hydroxyl groups (-OH) on the positions para- to the ketone, suggested by the "C=C(C=C3O2)O" part.

5. **Conjugated Systems:**
   - The molecule features conjugated double bonds, as indicated by alternating single and double bonds in the benzene rings and the presence of the heterocyclic compound.

The molecule is highly substituted and contains functional groups such as methoxy, ketone, and hydroxyl, which could affect its solubility, reactivity, and biological activity. This flavonoid derivative may exhibit unique properties compared to its parent structure, quercetin, due to the presence of additional methoxy groups.

---

## 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 in question is a sodium salt of a complex ester with the following SMILES notation: `CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]`.

This molecule has several notable structural features:

1. **Sodium Salt:** The `[Na+]` ion indicates the presence of a sodium cation. This typically balances a negative charge in the rest of the structure, specifically the carboxylate group `C(=O)[O-]`.

2. **Ester Functional Group:** The SMILES begins with `CC(=O)OCC`, which shows an ester group. The structure `CC(=O)O` represents an acetate ester group connected to the main heterocyclic structure via an ethyl linker.

3. **Cyclic Imide and Thiazole Systems:** 
   - The part of the SMILES from `C1=C(N2...)SC1` corresponds to a cyclic imide linked to a thiazole moiety. The `N2C(C2=O)` indicates a cyclic imide structure which includes nitrogen and an adjacent carbonyl group.
   - The thiazole ring (`SC` indicates sulfur and carbon, part of a heterocyclic aromatic structure) is visible from its thiazole-like moieties within the structure.

4. **Substituted Thiazole Group:** The SMILES has `C3=CSC(=N3)N`, which is a thiazole group with substitutions that include nitrogen at different positions indicating heteroaromatic properties.

5. **Side Chains and Substituents:**
   - `NC(=O)C(=NOC)`: This represents an N-hydroxycarbamate moiety where an acylated nitrogen is adjacent to an N-oxygen group, showing potential reactive/functional capacity.
   - `C(=NOC)`: Represents a nitroso group as part of an ester (oxyimino) functionality, adding to the complexity.

6. **Overall Charge Balance:**
   - The `[O-]` in `C(=O)[O-]` denotes an acidic carboxylate group that loses a proton, resulting in a charge that is neutralized by the sodium ion `[Na+]`.

7. **Aromaticity and Planarity:** 
   - The molecule contains multiple aromatic ring systems, likely imparting stability via resonance.
   - The presence of these heterocyclic ring systems suggests elements of planarity and aromatic character which are common in biologically active compounds.

This molecule exhibits a complex combination of functional groups, ring systems, and stereochemical elements that would potentially impart significant biological activity or chemical reactivity.

---

## 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 provided SMILES string represents a complex molecule that includes several distinct structural features. Let’s break down these features:

1. **Backbone and Chain Structure:**
   - The molecule contains a backbone chain, "CNCCOP(=O)(O)OP(=O)(O)OC[C@@H]1," which includes a nitrogen linked to a chain of carbons and an oxygen atom.
   - Two phosphate groups "P(=O)(O)O" are present, indicating phosphodiester linkages, common in nucleotide structures.

2. **Chirality:**
   - There are chiral centers in the molecule, denoted by the "C@" and "C@@H" annotations. These centers are crucial as they determine the molecule's 3D conformation. The chirality is likely significant for biological function, possibly indicating a specific enantiomer used biologically.

3. **Ribose Ring:**
   - The section "[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O" indicates a ribose sugar. The "O1" signifies the closure of a five-membered ring (likely ribose due to widespread biological relevance), with hydroxyl groups attached.

4. **Base Moiety:**
   - The structure includes a purine or pyrimidine base, suggested by "N2C=CC(=NC2=O)N." This part of the molecule resembles a nucleotide base structure—most likely uracil, given the presence of the oxygen at the end of the bridge and typical structure for ribonucleotides.

5. **Functional Groups:**
   - Hydroxyl groups "O" are indicated frequently, which is consistent with the sugar (ribose) and phosphate groups in this structure.
   - Amine "N" and carbonyl "=O" groups, present in the base region, suggest potential hydrogen bonding sites important for molecular interactions such as DNA/RNA binding.

This molecule closely resembles a nucleotide, likely a ribonucleotide due to the presence of ribose and phosphate groups. Each structural feature is important for the molecule's biological role, especially in terms of its ability to participate in forming nucleic acid structures like RNA, where specific chirality, base pairing, and phosphate linkages are critical.

---

## 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 given molecule, represented by the SMILES notation "CCCCCCCC(=O)OCCCCCC", is an ester. Let's break down its structural features:

1. **Backbone and Functional Groups:**
   - The main functional group here is an ester linkage, which is characterized by the group -COO-. In the SMILES representation, this is depicted as "(=O)O".
   - This ester linkage is formed between two hydrocarbon chains.

2. **Alkyl Chains:**
   - On the left side of the ester linkage (before the "(=O)"), we have "CCCCCCCC", which represents an 8-carbon straight chain. This is known as an "octyl" group.
   - On the right side of the ester linkage (after the "O"), we have "CCCCCC", which is a 6-carbon straight chain, referred to as a "hexyl" group.

3. **Overall Structure:**
   - The full name of this ester, based on the IUPAC naming convention, would be octyl hexanoate.
   - It consists of two alkyl chains connected by an ester functional group: an 8-carbon chain linked to a 6-carbon chain via the -COO- ester linkage.

4. **Appearance and Properties:**
   - Esters with such carbon chains tend to be colorless liquids with a characteristic fruity or fragrant odor. They are often used in flavors and fragrances.

In summary, "CCCCCCCC(=O)OCCCCCC" describes an octyl hexanoate molecule, which features a long hydrocarbon chain (octyl) linked via an ester bond to another hydrocarbon chain (hexyl).

---

## 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 SMILES provided represents a complex organic molecule likely to be a natural product or a synthetic derivative of such compounds. Let's break down its structural features based on the SMILES:

1. **Macrocyclic Structure**: The SMILES code contains several ring closures, indicated by numbers following the backslashes and forward slashes. The molecule comprises multiple overlapping rings that form a large, partially fused macrolide structure. This macrolide structure is indicative of many natural products, such as polyketides or macrolide antibiotics.

2. **Stereochemistry**: The SMILES employs IUPAC notation for stereochemistry, such as `C[C@@H]`, `C@H`, `C[C@]`, and so on. This suggests that the molecule is chiral with multiple stereocenters. Such stereochemistry is common in biologically active compounds and is crucial for its interactions with biological targets.

3. **Functional Groups**:
   - **Ethers and Acetals**: The presence of `O` without adjacent hydrogen indicates ethers or acetals, which are common in cyclic structures like rings.
   - **Carbonyl Groups**: The `C(=O)` groups suggest the presence of carbonyl functionalities, which can indicate ketones, aldehydes, or esters.
   - **Oxime (N\OC)**: An oxime group (`C=NO`) is present, which can play a role in the molecule’s reactivity as well as its interaction profiles.
   - **Alcohols**: Several hydroxyl (`OH`) groups are mentioned, frequently involved in forming hydrogen bonds, impacting solubility and reactivity.
   - **Alkenes**: The presence of multiple `C=C` indicates unsaturation, which may be involved in conjugation or contribute to the reactivity of the molecule.

4. **Complexity and Chirality**: Given the compound has intricate stereochemistry and a polycyclic framework, it is likely to have a very specific three-dimensional shape, which can significantly impact its biological activity.

5. **Bioactivity Prediction**: With such a structure having multiple lactone rings and a specific stereochemical arrangement, it could be a part of a family of natural products with biological activity, such as antibiotics (e.g., erythromycin) or anti-cancer agents.

In summary, the molecule exhibits a highly complex structure typical of macrocyclic natural products, with numerous stereocenters and functional groups that suggest significant biological activity. Each part of the molecule potentially contributes to its overall bioactivity, solubility, and chemical properties.

---

## 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 given SMILES represents a molecule known as "Baicalein," which is a type of flavonoid.

To analyze the structural features of Baicalein based on the SMILES:

1. **Ring Structures**:
   - The SMILES contains two main benzene rings. The notation indicates three aromatic rings overall due to the presence of heterocycles:
     - The first ring (C1C(COC2=C1C=CC(=C2)O)) indicates a chromen structure (a benzopyran), where:
       - 'C1' and 'C2' mark a ring closure. The numbers after this indicate bonding within that closure.
       - A pyran ring with a keto or ether group, indicated by 'COC'.
     - There is a second phenolic group attached, represented by C3=C(C=C(C=C3)O). 

2. **Functional Groups**:
   - The molecule features three hydroxyl (OH) groups.
     - Two of these groups are attached to the second phenolic ring as para and ortho to each other ('C3=C(C=C(C=C3)O)O').
     - One hydroxyl group is attached to the first aromatic ring derived from the first SMILES segment.

3. **Aromaticity**:
   - Both represented rings are aromatic, stable due to delocalized π electrons.
   - The presence of alternating single and double bonds (C=C) supports the typical stability associated with aromatic systems.

4. **Connectivity**:
   - The connection between the two rings is through an ether linkage, which forms part of the chromen nucleus and provides structural stability as well as potential sites for interaction with biomolecular targets.

Baicalein is recognized for its potential biological activities due to these structural characteristics, particularly its antioxidant properties stemming from the hydroxyl groups.

---

## 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 given SMILES represents a relatively complex organic compound, which appears to have stereochemical centers and a polycyclic structure. Let’s break down the structural features of this molecule:

1. **Stereochemistry**: 
   - The SMILES notation includes several stereochemical descriptors (`@` and `@@`) that indicate the specific 3D orientation of substituents around the chiral centers. These descriptors are crucial for the biochemical and pharmacological properties of the molecule.

2. **Numbering and Ring Systems**:
   - The SMILES indicates multiple numbered ring closures, which can be interpreted to reveal a polycyclic framework. Rings are closed by matching numbers, revealing shared atom locations between rings. 

3. **Functional Groups**:
   - The SMILES notation includes an ester linkage, as indicated by `OC(=O)`. This functional group is known for its role in various chemical reactions and interactions, as well as affecting the compound's solubility and reactivity.
   - There is also the presence of a furan (COC=C) moiety, which is a five-membered heterocyclic ring containing an oxygen atom. Such groups often confer aromatic properties and influence the molecule's electronic structure.

4. **Cycloalkanes and Aromatic Systems**:
   - The presence of `C=CC=C` suggests some degree of unsaturation, possibly contributing to aromatic systems or partially unsaturated rings within the molecule.
   - The mentioned features within the SMILES suggest the presence of large, multi-ring systems that could be typical in steroids or complex natural products.

5. **Overall Structure and Features**:
   - The structure has multiple bridges and shared atoms among the cyclic components, indicating complexity often associated with biologically active molecules like alkaloids, terpenoids, or synthetic analogs.
   - The contiguous pattern of stereochemical centers influences the potential biological activity by affecting the molecule’s 3D conformation.

In summary, this SMILES characterizes a highly complex, polycyclic organic compound with specific stereochemistry, an ester group, furan-like aromaticity, and multiple interconnected ring systems. These features suggest this molecule could be a natural product or a synthetic derivative with likely significant biological activity.

---

## 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 given SMILES string represents a complex organic molecule. Let's break down its structural features:

1. **Cycloalkane Structure**: The molecule contains multiple interconnected cycloalkane rings. Specifically, this is a steroid, which consists of four fused rings labeled A, B, C, and D:
   - Rings A, B, and C are cyclohexane rings.
   - Ring D is a cyclopentane ring.

2. **Chirality**: The SMILES notation includes several chiral centers, indicated by the symbols `@` and `@@`. These symbols denote the stereochemistry of each chiral center:
   - `C[C@]12` specifies a chiral center at carbon 2, forming a bridgehead between rings A and B.
   - `[C@H]3` indicates a chiral center at carbon 3.
   - `[C@H]` and `[C@@H]` denote other chiral centers that are part of the molecule's complex stereochemistry.

3. **Functional Groups**: The molecule has an alcohol (`-OH`) group attached to one of its ring structures, suggesting some degree of polarity and potential reactivity.
   - This is represented by `C[C@H]2O`, indicating a hydroxyl group attached to the second carbon in ring B.

4. **Keto Group**: There is a ketone group (`=O`) in the structure, as indicated by `CC(=O)`. This adds to the functional complexity and reactivity of the molecule.

5. **Quaternary Carbon**: The `C[C@]12` portion suggests a quaternary carbon atom where ring fusion occurs, being part of the steroid nucleus.

6. **Overall Shape**: The molecule adopts a 3D conformation due to the multiple chiral centers and rigid ring structures. This is typical for steroids, which often have significant biological activity due to their ability to interact with various biological molecules through specific orientations and conformations.

Overall, this SMILES represents a steroid-like structure characterized by its fused ring system and functional groups that endow it with distinct chemical properties. The stereochemistry is crucial for its biological function, which is a common attribute of steroid molecules.

---

## 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 SMILES representation provided corresponds to a molecule with the systematic name of (9Z,12Z,15Z)-octadeca-9,12,15-trienoate, which is the anionic form of linolenic acid. Let's break down the SMILES to understand its structural features:

1. **Linear Alkyl Chain**: 
   - The series of 'C' atoms in the SMILES (`CCCCCC`) indicates a long hydrocarbon chain. Initially, there are 5 carbon atoms (`CCCCC`) in a row, indicating a straight-chain alkane part.

2. **Double Bonds**:
   - The notation `/C=C\` indicates the presence of a cis double bond between two carbon atoms. This SMILES notation specifies the geometry of the double bond.
   - `/C=C\C/C=C\` portion indicates the presence of three contiguous cis-configured double bonds at positions 9, 12, and 15 along the alkyl chain.

3. **Carboxylate Group**:
   - The end of the SMILES string `CCCCCCCC(=O)[O-]` represents a carboxylate group. The `C(=O)[O-]` part indicates a deprotonated carboxylic acid (COO⁻) group, which is typical for the anionic form in solution.

4. **Total Number of Carbons**:
   - If we count the carbon atoms, there are a total of 18 carbon atoms, which forms the backbone for linolenic acid.

5. **Geometry and Configuration**:
   - The SMILES distinguishes the Z/ cis configuration of the double bonds, typical of natural unsaturated fatty acids.

Overall, this molecule is an 18-carbon polyunsaturated fatty acid with three cis double bonds, making it an omega-3 fatty acid. Its structural features allow it to play significant roles in biological membranes and as a precursor to signaling molecules.

---

## 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 given SMILES represents the molecule hexadecanol. Let's break down the structure:

1. **Carbon Backbone**: 
   - The SMILES begins with "CCCCCCCCCCCCCCCC", indicating a straight chain of 16 carbon atoms. This represents hexadecane, a linear alkane.

2. **Side Chain/Substituent**:
   - The "(CCCCCCCCCCCCCCC)" indicates a branching off after the 16th carbon. Inside the parentheses is another chain of 15 carbon atoms. 

3. **Hydroxyl Group**:
   - The "O" at the end of the SMILES indicates a hydroxyl group (-OH) attached, suggesting the molecule is an alcohol. However, typically, only one -OH group will be present, unless otherwise indicated.

Given the context and common molecules, it seems there might be a small misunderstanding or typographical error, as traditional hexadecanol typically refers to 1-hexadecanol, which is simply C16H33OH, not containing a branch as mentioned in the SMILES.

**Correct Structure**: 
- The understanding here might need corrections based on the intention (maybe for a hypothetical branched version), but fundamentally a linear hexadecanol (1-hexadecanol) would be a 16-carbon unsaturated chain ending with an -OH group at one terminal, resulting in the structure C15H31CH2OH. 

Please verify because standard hexadecanol doesn't have branching, and the SMILES provided seems non-standard for typical textbooks or chemical databases.

---

## 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 given molecule is a chiral, protonated amino acid derivative, likely resembling the structure of L-tryptophan, based on the SMILES representation provided.

Let's break down the molecule based on the SMILES string:

1. **Indole ring system:**
    - `C1=CC=C2C(=C1)C(=CN2)`: This portion represents the indole ring, which consists of a benzene ring (`C1=CC=C`) fused to a pyrrole ring (`C2(=C1)C(=CN2)`). The indole is a key feature in tryptophan and related compounds.

2. **Side chain:**
    - `C`: Following the indole ring, there is a methylene group attached to the carbon, which connects the indole to the rest of the side chain.

3. **Chiral center:**
    - `[C@H]`: This indicates that the specific carbon is a chiral center. The `@H` symbol shows the configuration of this center as specified in the SMILES. In amino acids, this chiral center is crucial in determining the L- or D- stereochemistry, which typically corresponds to biological L-amino acids in proteins.

4. **Amino and carboxyl groups:**
    - `[NH3+]`: This represents the protonated amine group. In acidic conditions, or within a physiological setting, amino groups are often found in their protonated form, contributing to a positive charge.
    - `C(=O)[O-]`: This is the deprotonated carboxylate group. It indicates the carboxyl group has lost its hydrogen, making the molecule negatively charged at physiological pH (zwitterionic form).

In summary, the structural features of the given molecule include an indole ring system attached to an amino acid backbone featuring a chiral center. The molecule has a charged carboxylate group and a protonated amine group, characteristic of amino acids that exist as zwitterions at physiological pH. This structure resembles that of L-tryptophan, a common amino acid with an indole side chain.

---

## 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 SMILES string provided represents a complex polycyclic molecule with several stereocenters and multiple rings. Based on the SMILES, let's break down the structural features:

1. **Steroid-like Core**: The structure seems to include a core similar to steroids, characterized by four fused carbon rings, commonly denoted as A, B, C, and D rings in steroids. The SMILES indicates a series of interconnected alicyclic rings, reflecting a polycyclic system.

2. **Stereochemistry**: The SMILES annotation shows several chiral centers marked with '@'. These centers are denoted by [C@H] or [C@@H], specifying absolute configurations. Note that:
   - `@` infers the clockwise (R) configuration without explicit depiction.
   - `@@` indicates the counterclockwise (S) configuration.
   The molecule contains numerous stereocenters, making stereochemistry significant for its three-dimensional conformation.

3. **Functional Groups**:
   - **Oxygens and Methoxy Group**: The presence of `OC` implies an ether linkage, possibly a methoxy substituent, which is common in many natural products for contributing to stability and solubility.
   - **Nitrogen and Nitrogen Methylation (N-methyl)**: The sequence 'N(C)' indicates the presence of tertiary amine functions. Nitrogen methylation could influence the molecule's bioavailability and interaction with receptors or enzymes.

4. **Bridged Bicyclic Systems**: The molecule has several bridgehead carbons ([C@@]) which suggest overlap of bicyclic systems. This creates a potentially rigid structure, impacting the molecule's overall shape and biological activity.

5. **Hydroxyl Group**: `[C@@H]9O` - The presence of an OH group likely contributes to hydrogen bonding, influencing solubility, reactivity, and interaction with biological macromolecules.

Overall, the molecule's structural complexity, comprising multiple ring systems with defined stereochemistry and various functional groups, will contribute significantly to its physical and chemical properties, likely playing a critical role in its biological activity or synthetic applications.

---

## 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 given SMILES string represents a complex organic molecule with several notable structural features. Let's break it down:

1. **Chiral Centers**: The SMILES notation uses '@' to indicate chiral centers. There are several chiral centers in this molecule:
   - C[C@H]1: The carbon atom is a chiral center.
   - [C@@H]: This indicates a chiral carbon with the opposite configuration to the standard.
   - [C@H], [C@@H]: Repeated, indicating multiple chiral centers throughout the structure.

2. **Rings**: The molecule contains multiple rings:
   - A fused ring system involving heterocyclic structures. For example, the C2=NC5(N4) part indicates a nitrogen-containing heterocyclic system. 
   - Aromatic and non-aromatic components likely form several rings due to the presence of multiple conjugated double bonds.

3. **Functional Groups**:
   - **Carbonyl (C=O)**: Present in several places, contributing to functionalities like ketones or amides.
   - **Ether (R-O-R')**: Noted by the O between carbons and linking different portions of the molecule.
   - **Alcohols (O-H)**: Hydroxyl (OH) groups are indicated by O with attached hydrogens, contributing to the overall solubility and polarity of the molecule.
   - **Amide (N=C)**: Present in the structure, indicated by N=C, contributing to backbone rigidity and polarity.

4. **Double Bonds and Conjugation**: Multiple C=C double bonds are present, forming conjugated systems which may contribute to the compound's color or electronic properties.

5. **Substituents**: The presence of methyl (C), methoxy (OC), and possible larger hydrocarbon chains indicates various points of chemical modification potential, contributing to the complexity and functionality of this molecule.

Overall, this large and complex molecule features a multi-ring system, significant chirality, various functional groups, and extensive conjugation. This suggests it could be a biologically active compound, perhaps a natural product or a synthesized pharmaceutical agent.

---

## 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 provided SMILES string represents a complex polycyclic molecule with multiple stereocenters. To understand the structural features, let’s analyze the key components:

1. **Polycyclic Framework**: 
   - The molecule consists of several fused rings, which include cyclohexane rings and tetrahydropyran units. The polycyclic scaffold is typical of steroidal or triterpenoid structures, characterized by interconnected hexagonal and pentagonal carbon rings.

2. **Stereochemistry**: 
   - The molecule has numerous chiral centers, indicated by the specific stereochemical notations [C@H] and [C@@H]. This denotes the three-dimensional configuration of each chiral center, with "@" and "@@" indicating R/S configurations. This configuration is crucial for the biological activity of such molecules.

3. **Functional Groups**:
   - **Hydroxyl Groups (–OH)**: Present at multiple positions, contributing to the molecule's polarity and hydrogen-bonding capability.
   - **Ester Group (OC(=O)C)**: The presence of an acyl-oxy function indicates an ester linkage, which may play a role in the molecule’s bioactivity and interactions.
   - **Ether Linkages (O–)**: These are found within the cyclic structures, contributing to the rigidity and shape of the molecule.

4. **Substituents**:
   - **Methyl groups (–CH₃)** are present, denoted by “C” in the structural formula, highlighting alkyl substitutions that impact the hydrophobic character of the molecule.

5. **Tetracyclic System**:
   - The intricate cyclic array resembles that of taxane derivatives or steroids with a rigid, multi-ring backbone giving it structural stability. The stereochemistry and specific arrangement of carbons are key for its function or biological interaction.

Overall, the structural complexity and stereochemistry of the molecule suggest it might belong to a class of natural products with notable biological activity, such as taxanes, steroids, or saponins. These features play vital roles in binding interactions and contribute to the molecule's pharmacological properties.

---

## 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 given molecule is a complex organic compound, which is likely a terpenoid or steroid derivative based on its structural features. Here is a detailed explanation of the structure:

1. **Chirality and Stereocenters**:
   - The molecule contains multiple chiral centers, as indicated by the SMILES notation, which uses '@' to denote stereochemistry. The stereochemistry at these centers is crucial for the molecule's biological activity and structural properties.

2. **Ring Structures**:
   - The molecule features multiple fused rings, which are indicated by the numerical labels used to denote the start and end of ring closures. This pattern resembles that seen in steroidal frameworks, possessing four fused rings (three six-membered rings and one five-membered ring).
   - Aromatic ring: There is a five-membered aromatic heterocyclic ring (furan, indicated by 'C5=COC=C5') attached to the main steroid framework.

3. **Functional Groups**:
   - **Hydroxyl Groups (OH)**: There are several hydroxyl groups attached to the steroid framework, which might contribute to its solubility and reactive nature.
   - **Ketone/Carbonyl Groups (C=O)**: Multiple carbonyl groups are present, contributing to the overall functional activity, such as potential points for hydrogen bonding or nucleophilic attacks.
   - **Carboxylic Acid (C(=O)O)**: The molecule also contains carboxylic acid groups which might play essential roles in chemical reactivity and biological activity by interacting with proteins or other biomolecules.

4. **Isopropyl Ether Group**:
   - An isopropyl group is present as part of an ether linkage (OC4(C)C), potentially altering the lipophilicity of the compound.

5. **Bridgehead Methyl Groups**: 
   - Various bridgehead quaternary carbons are bonded to methyl groups, typical in steroids for maintaining structural rigidity and influence hydrophobic interactions.

6. **Overall Characteristics**:
   - The molecule's structure supports a rigid backbone with several functional groups that can participate in hydrogen bonding. Its complex stereochemistry also suggests specificity to biological receptors or enzymes.

Overall, this molecule exhibits a complex and unique 3D structure that combines multiple rings, numerous stereocenters, and various functional groups, each potentially contributing to its biological and chemical properties.

---

## 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 SMILES string provided represents a complex organic molecule with multiple chiral centers. Let's break down its structural features:

1. **Perhydrophenanthrene Backbone:** 
   - The molecule contains a perhydrophenanthrene skeleton, which is a saturated version of the phenanthrene structure. This is evident from the three fused cyclohexane rings in the SMILES string ([C@]12CC[C@H]3).

2. **Chirality:**
   - There are several chiral centers denoted by the @ symbols in the SMILES string. The specific stereochemistry provided for each chiral center (e.g., [C@H], [C@@H]) indicates the spatial arrangement of the substituents:
     - [C@H], [C@@H] denote R/S configurations for specific carbon centers.
   - These chiral centers are crucial for the biological activity and properties of such molecules.

3. **Hydroxyl Groups and Ethers:**
   - The molecule features several hydroxyl (OH) groups at different positions. These are denoted by the presence of oxygen atoms singly bonded within the cyclic structures ([C@@H]([C@@H]2O)O[C@H]4).
   - An ether linkage is present, shown by O[C@H]4, indicating that oxygen is part of a ring closure.

4. **Lactone or Ester:**
   - The SMILES also indicates a lactone or an ester group. The notation C(=O)O at the end of the sugar moiety signifies the presence of a carbonyl group double-bonded to an oxygen and single-bonded to another oxygen, forming either a lactone if in a ring or an ester if it connects two different parts of the molecule.

5. **Phenolic Group:**
   - The molecule includes a phenolic group, as suggested by the benzene-like cyclohexene ring with an attached hydroxyl group (CCC5=C3C=CC(=C5)O), indicating an aromatic ring with a hydroxyl substituent.

6. **Polarity:**
   - The presence of multiple hydroxyl groups and an aromatic hydroxyl group suggests the molecule is quite polar, potentially increasing its solubility in aqueous environments or conferring other biological properties like hydrogen bonding.

Overall, this molecule appears to be a tricyclic structure incorporating an aromatic ring, several alcohol functions, a potential lactone or ester linkage, and multiple chiral centers influencing its 3D conformation. Such structural features may indicate that it is part of a class of substances related to steroids or complex natural products, each with diverse biological activities.

---

## 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 given molecule is "Guanosine", a nucleoside consisting of the base guanine attached to a ribose sugar. Let's break down its structural features step by step based on the SMILES notation provided:

1. **Base Structure:**
   - The molecular structure begins with the rings C1=NC(=C2C(=N1)...), indicating a purine base, specifically guanine.
   - **Guanine**: 
     - It has a bicyclic system comprising a pyrimidine and an imidazole ring fused together. 
     - In SMILES, `C1=NC(=C2C(=N1)N(C=N2)...` represents this bicyclic purine ring system.
     - The exocyclic amino group is shown by the nitrogen atoms: N at the base structure and terminal `N` near the ribose attachment.

2. **Ribose Sugar:**
   - The sugar part is indicated by `...[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O`.
   - The prefix `[C@H]` signifies the chiral centers in the sugar moiety. In this case, the ribose is in its β-form due to the stereochemistry mentioned.
   - The ribose sugar is a pentose (five-carbon) sugar with a furanose ring (five-membered cyclic ether structure), and the exocyclic hydroxymethyl group `(CO)` completes the sugar moiety.

3. **Chirality:**
   - The SMILES notation `[C@H]` and `[C@@H]` denote specific stereochemistry.
   - The use of `@` indicates three chiral centers in the ribose portion, which correspond to the specific 3D configuration necessary for guanosine.

4. **Linkage:**
   - The linkage between the guanine and the ribose is via a N-glycosidic bond, which occurs between the anomeric carbon of ribose and the nitrogen in the base.
   - This is typical for nucleosides, where the bond forms between N9 of the purine base and C1' of the ribose sugar.

In summary, guanosine is composed of the purine base guanine linked to a β-D-ribofuranose sugar. The molecule has distinctive stereochemistry associated with the sugar part, characteristic of biologically active nucleosides, and exemplifies a typical structure of a nucleoside with a purine base.


---

## 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 given SMILES string represents a complex biomolecule called Coenzyme A (CoA). Let’s break down its structure into distinct regions and features:

1. **Long Hydrocarbon Chains:**
   - The initial portion `CCCCCC/C=C\CCCCCCCCC/C=C/` represents two unsaturated hydrocarbon chains with a total of 18 carbons, indicating the presence of one or more fatty acid-like properties in its tail. These double bonds (indicated by `/C=C\`) are likely responsible for creating kinks or unsaturation in the chain.

2. **Thioester Bond:**
   - The segment `/C(=O)SCC` highlights a thioester linkage. The carbonyl (`C(=O)S`) attached to sulfur (`S`) represents an acyl carrier feature which is crucial for its biochemical role in acyl group transfer.

3. **Peptide-like Linkages:**
   - The segment `SCCNC(=O)CCNC(=O)` represents a sequence similar to peptide linkages with two amide bonds, which implies a connection between amino-derived moieties through carbonyls.

4. **Phosphoanhydride Linkage:**
   - A segment containing `COP(=O)(O)OP(=O)(O)` and `O[P](=O)(O)O` indicates phosphate groups. These phosphates are linked through phosphoanhydride bonds essential for energy currency and group transfer in biological processes.

5. **Pantetheine Unit:**
   - `[C@@H](C(C)(C)COP(=O)(O)` represents the pantetheine moiety. This is part of the structure unique to coenzyme A, connecting the thioester part to the adenosine group.

6. **Ribose and Adenine:**
   - The `[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)` section describes a ribose sugar with a heterocyclic purine base, adenine, attached. This adenine moiety forms the adenosine part of Coenzyme A.

7. **Chirality:**
   - The SMILES notation includes specific stereochemistry indicators (`@@` and `@`), indicating chiral centers. These stereospecific conformations are key for biochemical function and interactions.

Overall, Coenzyme A is a vital enzyme cofactor playing a significant role in fatty acid metabolism, the citric acid cycle, and the biosynthesis of acetylcholine. It acts as an acyl carrier through its thioester linkage, harnessing the energy released from the hydrolysis of the phosphoanhydride bonds to drive these processes.

---

## 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 given molecule is a complex organic compound with multiple rings, chiral centers, and functional groups. Here's a breakdown of its structural features:

1. **Core Structure**: 
   - The molecule is based on a cyclohexene ring fused to additional rings, part of a polycyclic structure. The SMILES suggest a series of fused cyclohexane and cyclopentane rings, which are characteristic of steroidal or triterpenoid compounds.

2. **Functional Groups**:
   - **Ketones**: There are keto groups present due to the "C=O" notations in the SMILES. These are likely contributing to the reactivity and biological function of the molecule.
   - **Alkene Groups**: The presence of multiple double bonds (C=C) throughout the structure, contributing to conjugation and planar regions within the rings.
   - **Ether Linkages**: These are suggested by the presence of "O" within the ring structures, indicating an ether bond as seen in cyclic ethers.

3. **Stereochemistry**:
   - The use of "C@" and "[C@@]" indicates specific stereochemistry at several chiral centers, denoting the molecule as stereoisomerically complex. Stereochemistry is crucial for the biological activity of such compounds.
   - Multiple chiral centers are denoted by the "@@" symbol, indicating a specific 3D arrangement that can significantly affect the molecule's properties and interactions.

4. **Substituents**:
   - The molecule has multiple methyl groups attached ("C"), indicating a highly substituted structure which can affect both solubility and molecular recognition in biological contexts.
   - Substituted alkenes, as shown by the "/C=C(/C)", indicating certain geometric isomerism due to the trans or cis configuration implied by this notation.

5. **Fused Ring System**:
   - The presence of "C1=C2C(=C(C3=C1" suggests a polycyclic aromatic or partially aromatic system where rings share common edges, which can influence stability and electronic properties.

6. **Hydroxy Groups**:
   - Indicated by "O" attached to non-carbon atoms (e.g., after a "=" or in context such as "C3=O"), possibly forming phenolic or alcoholic OH groups.

Overall, the SMILES denote a heavily derivatized, complex biodynamic molecule with several potentially reactive sites due to the presence of ketones, alkenes, and hydroxyls, as well as possessing significant stereochemical complexity. This could indicate a biological role involving interactions with specific receptors or enzymes.

---

## 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 given SMILES represents the structure of cystine, which is a dimer of the amino acid cysteine. Let's break down the SMILES to understand its structural features:

1. **C(C(C(=O)[O-])[NH3+])**: This part corresponds to an amino acid group:

   - **C(C(=O)[O-])**: This is the carboxylate group, a common feature in amino acids. It includes:
     - **C(=O)[O-]**: The deprotonated carboxylic acid group, which has lost a proton, resulting in the negatively charged carboxylate ion.
   - **[NH3+]**: This represents the protonated amino group where the nitrogen is positively charged, indicative of the amino form of the group.

2. **SS**: This part represents the disulfide bond between two cysteine units. A disulfide bond is a covalent bond derived from two thiol groups.

3. **CC(C(=O)[O-])[NH3+]**: This is the second part, which is essentially another amino acid structure identical to the first.

   - It again contains a carboxylate group (**C(=O)[O-]**) and a protonated amino group (**[NH3+]**).

Putting it all together, the molecule consists of two cysteine residues linked by a disulfide bond (S-S), forming cystine. Each cysteine contributes:

- A central carbon (alpha-carbon) attached to:
  - A carboxylate group (negatively charged form).
  - A protonated amino group (positively charged form).
  - A sulfur atom, which is involved in forming the disulfide bridge.

Cystine is commonly found in proteins where disulfide bridges contribute to the stabilization of the protein's tertiary and quaternary structures. The alternating charges help maintain solubility and stability in physiological environments.

---

## 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:** To understand the structural features of the given molecule represented by the SMILES string `C1CC12C3=C(C=C(C=C3)F)N(C2=O)CC4=NC5=C(N4CCCC(F)(F)F)C=CC(=C5)CN.Cl`, let's break it down:

1. **Rings and Core Structure:**
   - The SMILES begins with `C1CC12`, which indicates the presence of a bicyclic structure where a five-membered ring is fused to another ring. This means that the first two carbon atoms are part of both rings.
   - The numbering `12` indicates that these are bridgehead carbons shared by both cycles.

2. **Aromatic System:**
   - `C3=C(C=C(C=C3)F)` denotes a fluorinated phenyl ring. It is a benzene ring (six carbons in a hexagonal planar arrangement) with a single fluorine atom attached to one of the carbons in the ring. The notation implies aromaticity by the use of alternating single and double bonds.

3. **Lactam:**
   - `N(C2=O)` suggests a lactam moiety, which is a cyclic amide. Here, the nitrogen is part of the bicyclic system and linked to a carbonyl group (=O) on one of the ring carbons.

4. **Extended Aromatic System and Side Chains:**
   - `CC4=NC5=C(N4CCCC(F)(F)F)C=CC(=C5)CN` represents another bicyclic structure involving nitrogen atoms and a trifluoromethyl-containing side chain. The `NC4` indicates a bridgehead nitrogen in another five-membered ring.
   - The section `CCCC(F)(F)F` indicates a trifluoromethyl group attached as a chain from one of the ring nitrogens.

5. **Chlorine Ion (Cl):**
   - The `.Cl` at the end signifies a chloride ion is part of the compound, perhaps depicting the counter ion in a salt form of the molecule. 

Overall, this molecule consists of multiple fused ring systems with amide and aromatic functionalities, and it includes a fluorinated aromatic ring and a trifluoromethyl arm. The molecule is complex and entails aromatic stabilization, potentially interacting in biological systems differently due to its chlorine anion component and trifluoromethyl group, which can significantly influence lipophilicity and metabolization.

---

## 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 given molecule is represented by the SMILES string: `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`. Analyzing this SMILES, let's break down the structural features of this molecule:

1. **Linear Alkene Structure**: The molecule contains a long carbon chain featuring multiple conjugated double bonds (alkene groups). The double bonds are indicated by `C=C` and appear between specific carbon atoms in the chain.

2. **Geometric Isomerism**: The `\` and `/` symbols in the SMILES indicate the stereochemistry of the double bonds, signifying configurations analogous to the trans or E (entgegen, German for 'opposite') form of alkenes. The molecule contains alternating E/Z configurations for its many double bonds.

3. **Chirality Centers**: The presence of `C@@H` in SMILES refers to a chiral center where the specific stereochemistry is designated. There are two chiral centers in this molecule, which are likely related to specific stereochemical implications in nature or synthetic versions of a similar compound.

4. **Functional Groups**: 
   - **Hydroxyl Groups (-OH)**: The presence of `O` at the chiral centers indicates hydroxyl groups, which makes this molecule an alcohol at specific positions.
   - **Carboxylate Group (-COO⁻)**: The end of the structure contains `CCC(=O)[O-]`, signifying a carboxylate group, a deprotonated form of a carboxylic acid, indicating this portion is likely ionized at physiological pH levels or could be a part of a biochemical process where ionization occurs.

5. **Length of Carbon Chain**: The structure is largely linear with several double bonds along the chain, forming a polyunsaturated hydrocarbon backbone.

This conglomeration of features suggests this molecule resembles those containing long hydrocarbon chains with polyunsaturated characteristics, common to certain fatty acids or related derivatives often seen in biochemistry such as a modified or synthetic form of polyunsaturated fatty acids. The chiral centers suggest this could be part of a biochemical system with specific stereospecific functions such as binding to enzymes or other biomolecules in a specific orientation.

---

## 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 SMILES string provided represents a complex organic molecule with multiple chiral centers and a polycyclic structure. Let's analyze the structural features:

1. **Overall Structure**: The molecule appears to have a polycyclic, fused ring system with six-membered and potentially five-membered rings, and contains nitrogen atoms, suggesting the presence of nitrogen-containing rings. It's a macrocyclic structure with bicyclic or tricyclic components, given the intricate arrangement.

2. **Chirality**: The SMILES notation indicates multiple chiral centers, specified by the use of '@' symbols. These centers determine the stereochemistry and 3D conformation of the molecule, which is crucial for its biological activity:
    - **[C@H]** and **[C@@H]** indicate carbon atoms with specific stereochemistry.
    - Chiral centers should be checked for their absolute configurations and implications on the molecule's pharmacological activity or interaction with biological targets.

3. **Functional Groups**:
    - **Carbonyl Group**: The presence of `C(=O)OC` suggests an ester functional group in the structure. Esters occur when a carbonyl group is adjacent to an ether linkage, often contributing to the molecule's solubility and reactivity.
    - **Alkene**: The notation `CC=C` implies a carbon-carbon double bond, which is often involved in the reactivity and conformational aspects of the molecule.
    
4. **Aromatic Ring**: `C6=CC=CC=C6` denotes the presence of a phenyl ring, contributing to the aromatic characteristics of the molecule. This often impacts electron distribution and resonance, thus affecting the molecule’s chemical properties.

5. **Nitrogen Atoms**: The presence of nitrogen within rings `[C@H]2N(CC5)` and `C=C6N4` indicates that the molecule might contain secondary amines or heterocyclic components, typical in alkaloids or other bioactive compounds.

6. **Bridged and Fused Ring System**: The molecule's structure appears to have a system where multiple rings share atoms, creating a tightly bound, complex geometry that often has significant biochemical implications.

Overall, the molecule is structurally complex with stereochemical considerations that suggest it might be a biologically active compound with potential pharmacological applications, possibly falling under the category of alkaloids, steroid-like structures, or other polycyclic compounds with extensive ring integration.

---

## 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 given molecule is a complex peptide-like structure with several distinct structural features. Let's break it down into its main components:

1. **Peptide Backbone**: The molecule can be considered as a peptide or polypeptide due to the characteristic sequence of amide bonds (-C(=O)N-), which are present throughout the structure. These amide bonds form the backbone of the molecule, connecting various amino acid residues.

2. **Chirality**: There are several chiral centers in the molecule, indicated by the SMILES notation with symbols such as [C@@H] and [C@H]. These notations indicate specific stereochemical configurations (R/S-notation) of the carbon atoms. The molecule contains numerous chiral centers, meaning that it has multiple stereoisomers.

3. **Amino Acid Residues**: The structure contains recognizable sections resembling amino acids:
   - Substituted aliphatic groups (e.g., isopropyl, cyclohexyl hints).
   - Alcohol groups (-OH) attached to stereocenters, typical in some amino acid side chains.
   - Amide bonds connecting the main repeating units as in peptides.

4. **Sulfamoyl Groups**: The presence of sulfonamide groups (-NCS(=O)(=O)[O-]) at multiple positions in the structure indicates sulfonamide functional groups, which might be part of side chains. These negatively charged species suggest ionic or zwitterionic loci in physiological conditions.

5. **Repeating Motifs**: The SMILES representation reveals extensive repetition in the motif, suggesting that similar units are iteratively connected. There are multiple occurrences of similar segments like CCNCS(=O)(=O)[O-] that resembles some binding or reactive elements often found in larger biomolecules or synthetic analogs.

6. **Functional Groups**: In addition to functional groups already mentioned, the molecule also includes carbonyl groups (=O) typical of carboxylic acids or amides, and alcoholic hydroxyl groups (-OH) attached to stereocenters.

7. **Ring Structure**: The derivation '[C@H]1CCNC(=O)' suggests a cyclic structure, likely involving a peptide ring (lactam), which could indicate a macrocyclic nature such as those found in cyclic peptides or antibiotic frameworks.

This complex assembly of structural features is indicative of a sophisticated biomolecular or pharmaceutical agent, likely designed for specific reactivity or stability, possibly a cyclopeptide or an artificial analogue with therapeutic attributes.

---

## 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 given SMILES string represents a complex structure that can be broken down into two main components, each contributing specific structural features to the molecule. Let's examine the components one by one:

1. **First Component (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)**:
    - This part is based on a polyiodinated aromatic system with multiple functional groups.
    - The structure features two aromatic rings, where iodine atoms are highly substituted on the rings.
    - The aromatic orientation suggests a derivative of a diiodinated diacyl arrangement.
    - It includes several carbonyl groups (C=O), indicating amide, ester, and ketone functionalities.
    - There are multiple amide linkages evident from the C(=O)NC sequences, suggesting peptide-like connections between parts of the molecule.
    - The polyiodination (four iodine atoms per aromatic ring) is a common feature in radiographic contrast agents, enhancing radiopacity.

2. **Second Component (CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)**:
    - This part represents a sugar alcohol, specifically a glucosamine derivative.
    - The structure is composed of an alditol backbone with multiple hydroxyl (-OH) groups, showcasing a high degree of chirality. The use of @ symbols in the SMILES indicates stereochemistry.
    - There is an amine group (NH2) on this sugar moiety, characteristic of glucosamine.
    - This portion is also extensively hydroxylated, which is characteristic of carbohydrates, with five hydroxyl groups indicating a high solubility in water.

Combining these two components, the overall structure is complex. One can infer the presence of a heavily iodinated aromatic system combined with a sugar alcohol moiety. Such a combination is typical of medical and pharmaceutical agents, potentially serving as a radiopaque compound for imaging purposes, where the glucosamine derivative portion may enhance solubility or targeting.

---

## 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 given SMILES structure represents a complex molecule with several notable structural features. Let me break them down:

1. **Core Structure**: The molecule has a polycyclic core, likely a steroid or related framework, as it contains multiple interconnected rings. The presence of multiple chiral centers suggests a complex three-dimensional geometry characteristic of biologically active molecules.

2. **Chirality**: The SMILES notation includes several stereochemical designations, such as [C@H] and [C@@H], which indicate the specific three-dimensional orientations of the chiral centers. The molecule features multiple chiral centers, contributing to its stereochemical complexity.

3. **Functional Groups**:
   - **Ketones**: There are two ketone groups present, indicated by the "=O" annotations, which contribute to the molecule's reactivity and potential biological activity.
   - **Hydroxyl Groups (OH)**: Hydroxyl groups attached to saturated carbons make the molecule a potential polyol, which is common in biological systems for solubility and reactivity.
   - **Ester Linkages**: There is an ester linkage, suggested by the "[O]C" sequence connected to a carbonyl group, possibly linking different parts of the molecule.
   - **Ether Linkages**: Ethers are present, notably in the acetals (cyclic ethers) part of the structure, contributing to ring formation and stabilization.
   - **Tertiary Amine**: The molecule contains a tertiary amine group, "N(C)C," which may enhance its solvency properties and potential for biological interaction.

4. **Rings and Complexity**: The molecular structure features several saturated and unsaturated carbon rings, contributing to its rigidity and potential biological activity. The cyclic ethers formed by the hydroxyl groups (e.g., O5 and O6) are indicative of sugar-like moieties often seen in glycosides.

5. **Overall Architecture**: This SMILES representation corresponds to a complex, high molecular weight, multi-ring structure with significant stereochemical detail. Such molecules are typically natural products or synthetic analogs with specific biological functions, possibly a complex carbohydrate derivative with a steroid or terpenoid backbone.

These features characterize a molecule that could be involved in several biochemical pathways, reflecting biological roles such as hormonal activity, molecular signaling, or structural contributions to cellular frameworks. The stereochemistry and functional groups suggest a likelihood of interactions with biological macromolecules, influencing its function and utility in a biological context.

---

## 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 given molecule has the SMILES notation: `CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C`.

Let's break down the structure:

1. **Acetate Group (CC(=O)O)**:
   - Starts with `CC(=O)O`, which represents an acetate ester group.
   - `C(=O)O` denotes the ester functional group with a carbonyl (C=O) bonded to an oxygen atom that links to the rest of the molecule as an ester.

2. **Cyclobutane Ring (C1=CC[C@@H]2C[C@H]1C2)**:
   - This part of the SMILES, `C1=CC[C@@H]2C[C@H]1C2`, describes a bicyclic structure consisting of two linked rings.
   - `C1=CC` indicates a cyclopropyl ring fused to another ring.
   - The `[C@@H]2` and `[C@H]1C2` suggest that there are stereocenters at these positions, indicating the specific three-dimensional arrangement of atoms. 
   - `Cyclobutane` is characterized by a four-membered ring.

3. **Methyl Groups `(C)C`**:
   - The `(C)C` part denotes two methyl groups as substituents.
   - The placement indicates they are likely to be attached at the bridgehead positions of the bicyclic structure.

Overall, the molecule consists of an acetate ester linked to a bicyclic system that includes a cyclobutane ring with specified stereochemistry, alongside methyl substituents that dictate the overall shape and properties of this compound. It features chirality at certain carbon positions, affecting its stereochemical properties.

---

## 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 given molecule is complex and contains multiple ring structures, chiral centers, and functional groups. Here's a breakdown of its structural features:

1. **Chirality:**
   - The SMILES notation shows several stereocenters, indicated by the symbols [C@H], [C@@H], and [C@@].
   - These symbols denote the configuration of the chiral centers (with "@" indicating stereochemistry), which are crucial for the molecule's three-dimensional shape. "@" indicates a specific stereochemical configuration, and "@@" represents the opposite configuration.

2. **Ring Structures:**
   - The molecule contains several fused and isolated rings. It appears to include quinoline or isoquinoline-related structures, common in many bioactive compounds.
   - There are six-membered (e.g., aromatic) and five-membered rings. The aromatic rings contribute to the stability and hydrophobic nature of the molecule.
   - Some of the rings are likely nitrogen-containing, suggesting heterocyclic components that are often found in alkaloids or complex natural products.

3. **Functional Groups:**
   - **Ether Group (OC):** A methoxy group is attached to one of the aromatic rings, contributing to the molecule's polarity and potential reactivity.
   - **Amide (N):** The nitrogen atoms participate in pyrrole-like rings, which can participate in hydrogen bonding and have specific electron-donating properties due to the nitrogen lone pair.
   - **Ketone (C=O):** There is a carbonyl group, part of an ester, which indicates possible sites for hydrolysis or interaction with other biochemical entities.
   - **Oxygenated Functionality:** The presence of the ester (COOC) suggests possibilities of cleavage in biological conditions that could alter the molecule's activity.

4. **Complex Connectivity:**
   - The bridges and connections between various rings indicate an intricate molecular architecture, often associated with high specificity in binding to biological targets.
   - The double bonds and specific aliphatic chains within the structure suggest conformational flexibility that could be important for its bioactive conformation.

Overall, this molecule is likely a complex natural product or a synthetic derivative, with several functional groups that can interact in a biological system and numerous stereocenters that influence its specific three-dimensional shape. Such molecules often exhibit significant biological activity due to their ability to fit into precise biological binding sites, and their properties can be fine-tuned by altering these stereocenters or functional groups.

---

## 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 provided is a complex organic compound with multiple chiral centers and cyclic structures. Let's break down its structure by analyzing the given SMILES notation:

1. **General Overview**: This molecule contains multiple rings, including bicyclic and polycyclic systems, with several heteroatoms such as oxygen, nitrogen, and sulfur. It also contains ester and ether functional groups, as well as an amino group.

2. **Ring Structures**: 
    - The molecule features several interconnected cyclic structures. There are five- and six-membered rings which are fused together, typical in many biologically active organic molecules.
    - One notable feature is the presence of multiple fused aromatic and non-aromatic rings, contributing to a complex 3D conformation with stereocenters.

3. **Chiral Centers**: 
    - The SMILES shows several chiral centers, indicated by the @[symbol](C@@H] and [C@H]). These centers define the three-dimensional stereochemistry of the molecule, which can be critical for its biological activity.
    - The specific configuration at each chiral center is indicated, important for defining the molecule's stereochemistry.

4. **Functional Groups**: 
    - **Hydroxyl Groups (-OH)**: Present on different rings contributing to hydrogen bonding and polarity.
    - **Methoxy Groups (-OCH3)**: These groups are present as part of ether functionalities. They are electron-donating and may influence the electronic properties of the aromatic system.
    - **Esters (-COO-)**: The molecule includes an ester linkage, which is common in many natural products and can be a site of reactivity or metabolic processing.
    - **Ether (O- linkages)**: Besides methoxy groups, there are additional ether linkages that bridge different parts of the molecule.
    - **Amino Group (-NH-)**: The nitrogen atom in an amine configuration is essential for interactions with biological targets or receptors.

5. **Heteroatoms**: 
    - **Oxygen and Nitrogen**: Present in the form of hydroxyl, alcohol, ether, and amine groups, these atoms increase the molecule's polarity and reactivity.
    - **Sulfur (S)**: Present in one of the ring systems, potentially contributing to unique reactivity or binding properties of the molecule.

6. **Sustainable Groups**: The molecule contains several methyl (CH3-) groups that act as electron-donating groups, influencing the electronic environment of aromatic rings.

Overall, the structural complexity and the diversity of functional groups provide the molecule with rich chemical reactivity and potential biological activity, as seen in many natural alkaloids or terpenes. The stereochemistry and functional groups would play critical roles in its interaction with biological systems, making it potentially interesting for drug development or biochemical research.

---

## 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 given SMILES represents a complex organic molecule that includes multiple chiral centers, rings, and functional groups. Let's break down the structural features:

1. **Chirality:**
   - The molecule exhibits several stereocenters, denoted by symbols like `[C@@H]`, `[C@H]`, and `[C@]`. These indicate defined stereochemistry at various carbon centers, and the presence of both R and S configurations.

2. **Functional Groups:**
   - **Ester Groups:** There are three ester linkages within the structure, denoted by the `O=C(O)` group. These are formed between carbonyls (C=O) and ether-like linkages (O-C).
   - **Ketone Groups:** The structural features include multiple ketone groups, specifically at the points in the structure denoted by `C=O`.
   - **Alkene (Double Bonds):** The notation `C=C` indicates the presence of double bonds within certain ring structures as well as connecting different segments of the molecule.
   - **Alcohol Group:** Denoted by the `-O` attached to a carbon, representing a secondary alcohol in the cyclic structure.

3. **Ring Structures:**
   - The molecule contains several fused and complex polycyclic ring systems. This includes bicyclic (two connecting rings), tricyclic (three connecting rings), and more specific cyclohexane and cyclopentane derivatives.

4. **Bridged Bicyclic System:**
   - There are bridged rings evident from the SMILES, marked by numbers like `[C@H]5/C(=C(\C)/`.

5. **Bicyclic Lactone:** 
   - The `OC(=O)` within rings suggests the formation of lactones, which are cyclic esters often resulting from the connection of the alcohol group and a carboxylic acid within the ring.

6. **Methyl Substitution:**
   - The molecule possesses methyl groups attached to different carbon centers, adding to the complexity and branching of the structure highlighted by multiple `C` (i.e., `CH3`) groups throughout, notably in unsymmetrical positions contributing to the structure's steric complexity.

Overall, this molecule is likely a biologically active compound with a steroid-like ring structure or a complex natural product. In summary, it comprises a backbone of polycyclic rings, various ester and ketone functional groups, and specific stereochemistry affecting its potential biological function and interaction.

---

## 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 SMILES string provided represents a complex molecule with multiple chiral centers. Let's break down the structural features of this molecule:

1. **Core Structure**: 
   - The molecule features a multi-ring system, which is characteristic of a steroidal or polycyclic natural product. 
   - There are three six-membered rings fused together, along with an additional aromatic six-membered ring, indicating a highly conjugated system.

2. **Chirality**: 
   - The molecule contains multiple chiral centers, as indicated by the use of specific stereochemistry markers ([C@], [C@@H], etc.). 
   - When interpreting these markers, [C@H] and [C@@H] denote specific spatial configurations around the chiral carbon atoms. These designations imply that the molecule has several enantiomers potentially, but the SMILES specifies one particular stereoisomer.

3. **Functional Groups**:
   - **Ketones**: The presence of carbonyl groups (indicated by C=O in the structure) suggests ketone functionalities.
   - **Esters**: The atomic pattern ‘C(=O)OC’ identifies an ester group within the structure.
   - **Alcohols**: Multiple ‘OH’ groups denote the presence of alcohol functionalities. The presence of these groups contributes to potential hydrogen bonding capabilities.
   - **Ethers**: There’s also an ether linkage (indicated by the presence of ‘O’ connecting two alkyl/aryl groups).

4. **Overall Configuration**:
   - These structural attributes, along with the rigid polycyclic ring system, support the presence of significant molecular rigidity and a well-defined 3D shape. This may indicate the molecule's origin from a natural product, such as a diterpene or other complex type of compound.

5. **Conjugation and Aromaticity**:
   - The aromatic ring present allows for delocalized pi-electron systems contributing to the molecule's stability and possible reactivity.
   - The presence of oxygen substituents on the aromatic ring, such as methoxy (OC) groups, can have an electron-donating resonance effect, impacting the molecule's electronic properties.

Such structural complexities often result in significant biological activity, making the study of this molecule relevant in fields like pharmacology or biochemistry. Understanding the 3D orientation and precise stereochemistry is crucial for its synthesis and when considering its interactions within biological systems.

---

## 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 given molecule is represented by the SMILES string "CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N". This SMILES represents the structure of L-leucyl-L-glutamine, a dipeptide composed of the amino acids leucine and glutamine.

Here are the key structural features of the molecule:

1. **Leucine Residue**: 
   - The SMILES "CC(C)C" represents the isobutyl side chain, characteristic of leucine. 
   - This part of the molecule is connected to a chiral carbon center "[C@@H](C(=O)O)" which is the backbone α-carbon of the leucine residue. The "@@" symbol indicates that this center has a specific 3D configuration (S in Cahn-Ingold-Prelog priority rules).

2. **Glutamine Residue**:
   - The segment "CCC(=O)N" describes the side chain of the glutamine residue. This is a carbon chain ending in "C(=O)N", which is the glutamine side chain's amide group.
   - The carbon to which this side chain is attached is another chiral center "[C@H](...)", and the "@" symbol indicates its configuration is (S).

3. **Peptide Bond**:
   - The structure includes a peptide bond between the leucine and glutamine residues. This is depicted by "NC(=O)", where the nitrogen of the leucine residue's amine group is bonded to the carbonyl carbon of the glutamine's backbone, forming the characteristic amide bond.

4. **Chirality**:
   - The molecule has two chiral centers at the positions marked by “[C@@H]” and “[C@H]”. The specific stereochemistry is essential, as it distinguishes between L- and D- configurations, which is crucial for the molecule's biological function.

5. **Functional Groups**:
   - The molecule contains functional groups typical for peptides: two amide groups (one for the peptide bond and one from the glutamine side chain), and a carboxyl group at the end of the leucine residue.

Overall, this molecule is a chiral dipeptide featuring the L-form of leucine bonded to L-glutamine through a peptide linkage, with side chains and stereochemistry typical of proteinogenic amino acids.

---

## 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 given SMILES string describes a complex organic molecule with several stereocenters. I'll break down the structural features:

1. **Stereochemistry**: The SMILES notation uses the '@' symbols to denote stereochemistry at certain chiral centers. In this SMILES string, the stereochemistry is specified at multiple positions with a combination of `@` and `@@` to indicate specific configurations around each chiral center. This is important for defining the three-dimensional shape and biological activity of the molecule.

2. **Rings and Substituents**:
   - The molecule has several carbon rings, indicated by the use of numbers (1, 2, 3, etc.) that denote ring closure.
   - There is also an aromatic six-membered ring present, indicated by `C6=COC=C6`.

3. **Functional Groups**:
   - There are multiple ketone groups, indicated by `C(=O)`.
   - There is an ester moiety, represented by `C(=O)O`.
   - There is an ether linkage within the aromatic ring structure, indicated by `COC`.

4. **Fused Ring System**:
   - The molecule seems to consist of a fused-ring system, common in many biochemical and pharmacological compounds such as steroids or terpenoids.

5. **Oxygen Containing Groups**:
   - The molecule has multiple oxygen-containing functional groups, primarily as ketones and esters, contributing to polarity and potential reactivity.

6. **Alkyl Groups**:
   - There are methyl groups on various positions, often indicated by the presence of the `C` followed by parentheses, representing tertiary and potentially quaternary carbon atoms.

These features together suggest a complex and possibly bioactive molecule, likely with both hydrophobic and hydrophilic segments due to the varied functional groups and rings. The presence of multiple stereocenters implies that the three-dimensional conformation is crucial and may have significant implications for the molecule's biological function or interaction with biological targets.

---

## 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 given SMILES string represents a complex organic molecule with several stereocenters, indicating chirality. Let's break down the structural features of the molecule:

1. **Chirality and Stereocenters**: The SMILES notation includes several stereochemical indicators using '@' symbols, which represent chiral centers. The notation '@' and '@@' specify the absolute configuration at these stereocenters, indicating the 3D spatial arrangement around the carbon atoms. These centers are important for the molecule’s biological activity and interaction with other chiral molecules.

2. **Core Structure**: The central part of the molecule contains multiple cyclohexane and cyclopentane rings fused together, typical of steroid and related structures. This multicyclic system includes:

   - A cyclopentane ring (5-membered) fused with cyclohexane rings (6-membered).
   - Multiple methyl substituents at branching points that contribute to the structural complexity of the molecule.
   - Hydroxyl (OH) group attached, contributing to the molecule’s potential reactivity and solubility.

3. **Functional Groups**:
   - A carboxamide group is present in the side chain (CCC(=O)N).
   - A sulfonic acid group (S(=O)(=O)O) appears in the side chain, indicating potential acidic characteristics and solubility in water due to this polar group.

4. **Side Chain**: The side chain off the main fused ring system is relatively long and contains the carboxamide and sulfonic acid functional groups. This side chain can influence the molecular interaction, solubility, and overall reactivity.

5. **Steroidal Backbone**: The overall multi-ring structure indicates the presence of a steroidal scaffold, which is characteristic of hormones such as steroids and their analogs. This suggests that the molecule could be derived from natural sterols or synthesized for biological activity.

These structural elements reveal that the molecule is complex, with both hydrophobic (carbon-rich multi-ring structures) and hydrophilic (sulfonic acid) regions, influencing its solubility, reactivity, and interaction with biological systems.

---

## 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 given SMILES represents a complex polycyclic molecule with several chiral centers and functional groups. The structural features of this molecule are as follows:

1. **Carbon Framework and Ring System**: 
   - The main structure consists of a large polycyclic framework characteristic of steroid-related or terpene-like molecules. 
   - The molecule contains multiple fused rings, which is evident from the interconnected numbering in the IUPAC nomenclature provided by the SMILES string.

2. **Stereochemistry**:
   - The SMILES string includes several chiral centers, denoted by '@' symbols. Each chiral center is distinctively marked as either '@H' or '@@H,' which indicates the specific configuration (R or S) based on Cahn-Ingold-Prelog priority rules.
   - There are seven designated stereocenters throughout the molecular structure.

3. **Oxygen-Containing Functional Groups**:
   - The molecule includes multiple hydroxyl (OH) groups attached to the polycyclic framework, indicated by the 'O' atoms not double-bonded or involved in ester linkages.
   - There is an ester functional group, represented by the ‘OC(=O)’ part, linked to an aromatic ring.
   - Additionally, the molecule features multiple ether linkages due to the presence of 'O' connected to carbons, notably a cyclic ether bridge.

4. **Aromatic Substituents**:
   - The structure contains an aromatic ring (phenyl group), substituted with methoxy groups (-OCH3) as indicated by the 'OC' in the SMILES at the positions leading from the ester linkage.

5. **Functional Group Substituents**:
   - Methyl groups (CH3, abbreviated as 'C') are present throughout the molecule as terminal groups, notably as part of the main steroidal framework or potentially as methyl esters.
   - The presence of additional oxygen atoms indicates potential ketone or keto groups, which might involve double-bonded oxygen not explicitly derived from the main SMILES.

Overall, this molecule is a steroid with steroid-like features such as hydroxyl groups, methyl groups, and a defined chiral structure, commonly associated with complex biological activity. The functional group complexity, including ester and multiple methoxy groups, suggests potential roles in biological systems or synthetic modifications.

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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 given SMILES represents the molecule known as "Dimethoxybenzoquinone," specifically 2,5-dimethoxy-p-benzoquinone.

To understand the structural features of this molecule, let's break down the SMILES notation:

1. **Basic Structure**: The core of the structure is a benzoquinone, which is a six-membered ring with alternating double bonds, characteristic of an aromatic ring. In the case of p-benzoquinone, there are two carbonyl groups (=O) at the para positions (1,4-positions) on the ring.

2. **Methoxy Groups**: The "COC" and "OC" portions of the SMILES indicate the presence of methoxy groups (–OCH3). These are ether functional groups where a methoxyl group is attached to the benzene ring.

3. **Ring Orientation and Substitution**:
   - The "C1=CC2" indicates that there is a linkage forming a ring, connecting positions that create a bicyclic structure due to the incorporation of the carbonyl groups.
   - The structure "C(=O)O2" completes the benzoquinone with one of the carbonyl groups.
   - The molecule is dimethoxylated at the 2 and 5 positions on the benzoquinone framework.

Summing it up, the molecule is a 1,4-benzoquinone where two hydrogen atoms are substituted with methoxy groups at the 2nd and 5th ring positions, giving it electronic and steric characteristics that influence its chemical behavior, such as electron donation from the methoxy groups affecting the reactivity of the quinone core.

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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 given SMILES string represents a complex organic molecule with several stereocenters and functional groups. Let's break down its structural features:

1. **Ring System:**
   - The molecule contains a primary cyclic structure with multiple rings. The core structure appears to be a series of cyclohexane rings.
   
2. **Stereochemistry:**
   - The molecule has several chiral centers, denoted by the '@' symbol. This indicates the presence of specific three-dimensional orientations for substituents at these centers. Each stereocenter configuration, either 'R' or 'S', is critical for the molecule's specific 3D shape and potential biological activity.

3. **Functional Groups:**
   - **Ester Group:** There is an ester linkage present, as indicated by the "C(=O)O" part, which is usually involved in biological esterification reactions.
   - **Hydroxyl Groups:** Multiple hydroxyl (-OH) groups are present, which suggests potential sites for hydrogen bonding, affecting the solubility and reactivity of the molecule.
   - **Ether Linkages:** The presence of "O" within the ring structure and outside it indicates ether linkages (e.g., O[C@H], O[C@H]4), which contribute to the flexibility and polarity of the molecule.
   - **Tertiary Amine:** A tertiary amine group, indicated by "N(C)C," typically confers basic characteristics and can be a site for protonation.
   - **Methoxy Group:** The presence of "OC" and "(C)(C)" implies the presence of methoxy groups, which can affect the electronic properties of the molecule.

4. **Substituents:**
   - The side chains and branches, including alkyl groups and ethers, contribute to the molecular complexity and can impact both the steric and electronic environments of the core structure.

Overall, this structure suggests a molecule with significant complexity, potentially corresponding to a natural product or a biological compound, likely a member of a class such as macrolides or polyketides, which often feature large cyclical structures with numerous functional groups and stereocenters. The precise activity and interactions of this molecule would be heavily influenced by these stereochemical configurations and functional groups.

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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 given SMILES notation represents a molecule known as quercetin 3-methyl ether or isorhamnetin. This compound is a type of flavonoid, which are polyphenolic compounds commonly found in plants and known for their antioxidant properties.

### Structural Features:

1. **Core Structure:**
   - The molecule is based on the flavone structure, which consists of two aromatic rings connected by a three-carbon bridge that forms a six-membered central ring, creating the basic flavonoid skeleton.

2. **Benzene Rings:**
   - The molecule contains two aromatic benzene rings, marked as rings A and B:
     - **Ring A (right side):** Contains hydroxy groups on positions 5 and 7.
     - **Ring B (left side):** Another phenolic ring with a methoxy group (–OCH3) at position 3′ along with hydroxy groups on positions 4′.

3. **Central Pyran Ring (Ring C):**
   - This is the heterocyclic ring connecting the two aromatic rings in the flavonoid structure, which is a characteristic feature of flavones. The central ring contains a carbonyl group (–C=O) at the 4-position.

4. **Substituents:**
   - **Methoxy Group (–OCH3) on Ring B:** Located at position C-3', a methoxy group modifies the traditional hydroxyl at this position in other flavonoids like quercetin.
   - **Hydroxy Groups (–OH):** The molecule contains multiple hydroxyl groups, contributing to its antioxidant properties. They are positioned at:
     - C-5 and C-7 on ring A.
     - C-3, C-5, and C-4′ on ring B.

5. **Planarity:**
   - The structure of this compound is largely planar due to the conjugated system within the two aromatic rings connected via the pyran ring.

6. **Conjugation:**
   - The extensive conjugation across the structure aids in the electron delocalization, allowing the absorption of light and possible antioxidant activity.

These structural features are instrumental in determining the biological activity and chemical properties of the molecule, including its role as an antioxidant and its solubility profile. This methylated form of quercetin alters the polarity and may influence biological activity and metabolism within living organisms.

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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 provided SMILES representation describes a molecular structure made of two aromatic benzene rings, each with substituents.

1. **Benzene Rings**: The SMILES begins with `C1=CC=CC=C1`, which represents a benzene ring. It is a six-membered carbon ring with alternating double bonds, characteristic of aromatic compounds.

2. **Substituents**: The significant structural feature here is the substitution pattern on the benzene rings:
   - The first benzene ring is substituted with a second benzene ring at the ortho position (adjacent position), as indicated by the continuation of the SMILES beyond the first ring closure.
   - Each benzene ring is mono-substituted with two chlorine atoms (Cl), giving a total of four chlorine atoms in the molecule.

3. **Chlorination Pattern**: 
   - On the first benzene ring, the SMILES `C1=CC(=C(C=C1)Cl)Cl` indicates that there are two chlorine substituents. The placement of `(Cl)` after `C=C` and at the end suggests that each is attached to the carbon atoms in positions 2 and 4 of the first ring, making it 2,4-dichlorobenzene.
   - Similarly, the second benzene ring, indicated by `C2=CC(=C(C=C2)Cl)Cl`, also has chlorine substituents at the same positions, making it 2,4-dichlorobenzene as well.

4. **Overall Structure**: The complete molecule is therefore composed of two 2,4-dichlorobenzene units directly connected to each other at the ortho positions, forming a biphenyl structure with each phenyl having two chlorine substituents at the 2,4-positions on the respective rings.

In summary, the molecule is 2,2',4,4'-Tetrachlorobiphenyl, a biphenyl compound with four chlorine substituents, indicating symmetry with two chlorines on each benzene ring at corresponding positions.

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