"""
Classifies: CHEBI:143004 ultra-long-chain fatty acid
"""
"""
Classifies: CHEBI:XXXXX ultra-long-chain fatty acid
"""
from rdkit import Chem

def is_ultra_long_chain_fatty_acid(smiles: str):
    """
    Determines if a molecule is an ultra-long-chain fatty acid based on its SMILES string.
    An ultra-long-chain fatty acid is defined as having a carbon chain length greater than C27.

    Args:
        smiles (str): SMILES string of the molecule

    Returns:
        bool: True if molecule is an ultra-long-chain fatty acid, False otherwise
        str: Reason for classification
    """
    
    # Parse SMILES
    mol = Chem.MolFromSmiles(smiles)
    if mol is None:
        return False, "Invalid SMILES string"

    # Check for carboxylic acid group (-C(=O)OH)
    carboxylic_acid_pattern = Chem.MolFromSmarts("[CX3](=O)[OX2H1]")
    carboxylic_acid_matches = mol.GetSubstructMatches(carboxylic_acid_pattern)
    if not carboxylic_acid_matches:
        return False, "No carboxylic acid group found"

    # Find the longest carbon chain
    longest_chain_length = 0
    best_chain = []
    
    # Iterate through all carboxylic acid groups
    for match in carboxylic_acid_matches:
        # Start from the carbon in the carboxylic acid group
        start_atom = mol.GetAtomWithIdx(match[0])
        visited = set()
        stack = [(start_atom, 1, [start_atom.GetIdx()])]  # (current_atom, current_length, current_chain)
        
        while stack:
            current_atom, current_length, current_chain = stack.pop()
            visited.add(current_atom.GetIdx())
            
            # Update longest chain if necessary
            if current_length > longest_chain_length:
                longest_chain_length = current_length
                best_chain = current_chain
            
            # Explore neighbors
            for neighbor in current_atom.GetNeighbors():
                if neighbor.GetAtomicNum() == 6 and neighbor.GetIdx() not in visited:
                    # Only continue if the neighbor is not part of a ring and not already in the chain
                    if not neighbor.IsInRing() and neighbor.GetIdx() not in current_chain:
                        stack.append((neighbor, current_length + 1, current_chain + [neighbor.GetIdx()]))

    # Check if the longest chain is greater than C27
    if longest_chain_length > 27:
        return True, f"Longest carbon chain length is {longest_chain_length} (greater than C27)"
    else:
        return False, f"Longest carbon chain length is {longest_chain_length} (not greater than C27)"


__metadata__ = {   'chemical_class': {   'id': 'CHEBI:143004',
                          'name': 'ultra-long-chain fatty acid',
                          'definition': 'Any very long-chain fatty acid which '
                                        'has a chain length greater than C27.',
                          'parents': ['CHEBI:27283'],
                          'xrefs': ['PMID:27257090'],
                          'all_positive_examples': []},
    'config': None,
    'message': '\n'
               'Attempt failed: F1 score of 0.46808510638297873 is too low.\n'
               'Outcomes:\n'
               '------\n'
               '\n'
               'True positives: SMILES: '
               'CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC(O)=O '
               'NAME: (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid '
               'REASON: CORRECT Longest carbon chain length is 36 (greater '
               'than C27)\n'
               ' * SMILES: '
               'CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(O)C(O)=O NAME: '
               '(13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid REASON: '
               'CORRECT Longest carbon chain length is 28 (greater than C27)\n'
               ' * SMILES: '
               'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O '
               'NAME: '
               '(2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic '
               'acid REASON: CORRECT Longest carbon chain length is 83 '
               '(greater than C27)\n'
               ' * SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O NAME: '
               '28-methyltriacontanoic acid REASON: CORRECT Longest carbon '
               'chain length is 30 (greater than C27)\n'
               ' * SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O NAME: '
               'dotriacontanoic acid REASON: CORRECT Longest carbon chain '
               'length is 32 (greater than C27)\n'
               ' * SMILES: '
               'CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC(O)=O NAME: '
               '(17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid REASON: CORRECT '
               'Longest carbon chain length is 32 (greater than C27)\n'
               ' * SMILES: '
               'CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(O)=O NAME: '
               '(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid REASON: CORRECT '
               'Longest carbon chain length is 30 (greater than C27)\n'
               ' * SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O NAME: '
               'triacontanoic acid REASON: CORRECT Longest carbon chain length '
               'is 30 (greater than C27)\n'
               ' * SMILES: '
               'CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC(O)=O '
               'NAME: (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid '
               'REASON: CORRECT Longest carbon chain length is 36 (greater '
               'than C27)\n'
               ' * SMILES: '
               'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O '
               'NAME: '
               '(2R)-2-{(1R)-1-hydroxy-12-[(1S,2R)-2-{14-[(1S,2R)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic '
               'acid REASON: CORRECT Longest carbon chain length is 75 '
               '(greater than C27)\n'
               ' * SMILES: '
               'CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC(O)=O NAME: '
               '(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid REASON: CORRECT '
               'Longest carbon chain length is 30 (greater than C27)\n'
               ' * SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O NAME: '
               '(R)-2-hydroxyoctacosanoic acid REASON: CORRECT Longest carbon '
               'chain length is 28 (greater than C27)\n'
               ' * SMILES: '
               'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O '
               'NAME: '
               '(2R)-2-{(1R)-1-hydroxy-12-[(1R,2S)-2-{14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic '
               'acid REASON: CORRECT Longest carbon chain length is 75 '
               '(greater than C27)\n'
               ' * SMILES: '
               'CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(O)=O '
               'NAME: (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid REASON: '
               'CORRECT Longest carbon chain length is 28 (greater than C27)\n'
               ' * SMILES: '
               'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O '
               'NAME: '
               '(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic '
               'acid REASON: CORRECT Longest carbon chain length is 83 '
               '(greater than C27)\n'
               ' * SMILES: '
               'CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC(O)=O '
               'NAME: (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid REASON: '
               'CORRECT Longest carbon chain length is 32 (greater than C27)\n'
               ' * SMILES: '
               'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O '
               'NAME: '
               '(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic '
               'acid REASON: CORRECT Longest carbon chain length is 81 '
               '(greater than C27)\n'
               ' * SMILES: CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC(O)=O '
               'NAME: (15Z,18Z,21Z,24Z)-triacontatetraenoic acid REASON: '
               'CORRECT Longest carbon chain length is 30 (greater than C27)\n'
               ' * SMILES: '
               'C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC '
               'NAME: dihydroxy mycolic acid REASON: CORRECT Longest carbon '
               'chain length is 80 (greater than C27)\n'
               ' * SMILES: '
               'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O '
               'NAME: '
               '(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic '
               'acid REASON: CORRECT Longest carbon chain length is 81 '
               '(greater than C27)\n'
               ' * SMILES: C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)=O NAME: '
               'octacosanoic acid REASON: CORRECT Longest carbon chain length '
               'is 28 (greater than C27)\n'
               ' * SMILES: '
               'CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(O)C(O)=O '
               'NAME: (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid '
               'REASON: CORRECT Longest carbon chain length is 30 (greater '
               'than C27)\n'
               ' * SMILES: '
               'CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCCCC(O)=O '
               'NAME: (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid REASON: '
               'CORRECT Longest carbon chain length is 38 (greater than C27)\n'
               ' * SMILES: '
               'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O '
               'NAME: '
               '(2R)-2-{(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)cyclopropyl]hexadecyl}hexacosanoic '
               'acid REASON: CORRECT Longest carbon chain length is 81 '
               '(greater than C27)\n'
               ' * SMILES: '
               'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O '
               'NAME: '
               '(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic '
               'acid REASON: CORRECT Longest carbon chain length is 81 '
               '(greater than C27)\n'
               'False positives: SMILES: '
               'CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\\C=C\\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(O)=O '
               'NAME: '
               '(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic '
               'acid REASON: WRONGLY CLASSIFIED Longest carbon chain length is '
               '60 (greater than C27)\n'
               ' * SMILES: '
               'OC(=O)[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](CCCCCCCCCCCCCCCC)C)C)C)C)C)C)C)C)C '
               'NAME: Phthioceranic acid (C43) REASON: WRONGLY CLASSIFIED '
               'Longest carbon chain length is 34 (greater than C27)\n'
               ' * SMILES: '
               'O1C2(OC(CC1(CC2)C)C3OC(CC3=O)(C(O)C4OC5(OC(CCC5)C(C)C(O)=O)CC4)C)C6OC(CC6)(CC(C)/C=C(/C=C/C7OC(C8(OCCC(C8O)C)O)CC7O)\\C)C '
               'NAME: Pectenotoxin 2 secoacid REASON: WRONGLY CLASSIFIED '
               'Longest carbon chain length is 40 (greater than C27)\n'
               ' * SMILES: '
               'CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@@H]1[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O)C(O)=O '
               'NAME: '
               'beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol '
               'REASON: WRONGLY CLASSIFIED Longest carbon chain length is 44 '
               '(greater than C27)\n'
               ' * SMILES: '
               'CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O '
               'NAME: 3-decaprenyl-4,5-dihydroxybenzoic acid REASON: WRONGLY '
               'CLASSIFIED Longest carbon chain length is 46 (greater than '
               'C27)\n'
               ' * SMILES: OC(=O)\\C=C\\C=C\\C=C\\CCCCCCCCCCCCCCCCCCCCCC NAME: '
               'Nonacosa-trienoic acid REASON: WRONGLY CLASSIFIED Longest '
               'carbon chain length is 29 (greater than C27)\n'
               ' * SMILES: '
               'CC[C@@H]1O[C@H](CC[C@@]1(C)O)[C@]1(C)C[C@@H](C)[C@@](O)(O1)[C@]1(C)CC[C@H](O1)[C@@H](O)[C@]1(O)O[C@H](C[C@@]2(O)O[C@H](CC[C@@H]2C)[C@@H](C)[C@H](O)C[C@@H]2O[C@H]([C@@H](C)C(O)=O)[C@@H](C)C[C@H]2C)[C@@H](C)C[C@H]1C '
               'NAME: alborixin REASON: WRONGLY CLASSIFIED Longest carbon '
               'chain length is 37 (greater than C27)\n'
               ' * SMILES: '
               'O1/C(/C(O)=C(C=2C3=C(C=CC(=C3)C4=C(O)\\C(\\OC4=O)=C(\\C5=CC=C(O)C=C5)/C(O)=O)C(=O)C(=O)C2)C1=O)=C(\\C6=CC=C(O)C=C6)/C(O)=O '
               'NAME: Bisnorbadioquinone A REASON: WRONGLY CLASSIFIED Longest '
               'carbon chain length is 28 (greater than C27)\n'
               ' * SMILES: '
               'O=C1OC(=O)C2C(C(C(C)=CC3C2CCC(C3O[C@H]4O[C@H]([C@H](O)C([C@@H]4O)=O)C)C)/C=C/C=C/C=C(/CC(CC(O)C(C(=O)O)C)C)\\C)=C5C(=C1C)CC(O)C5C '
               'NAME: Aurantinin B REASON: WRONGLY CLASSIFIED Longest carbon '
               'chain length is 30 (greater than C27)\n'
               ' * SMILES: '
               'C1=2N3C(C=C4N5=C(C=C6N7C(=CC8=N(C(=C1)C(=C8CCC(O)=O)C([H])=O)[Fe]735)C(=C6C)CCC(O)=O)C(=C4C)C=C)=C(C2C)[C@H](CC/C=C(\\C)/CC/C=C(/CCC=C(C)C)\\C)O '
               'NAME: ferroheme a REASON: WRONGLY CLASSIFIED Longest carbon '
               'chain length is 35 (greater than C27)\n'
               ' * SMILES: '
               'O=C(O)[C@H](C[C@H](C[C@@H](C[C@@H](C(=O)C=C(O)[C@@H](C[C@@H](C/C=C/[C@@H]([C@@H](O)CC1OC(C2OC([C@H](O)C)(C)CC2)(C)CC1)C)C)C)CC)C)C)C '
               'NAME: Campechic acid A REASON: WRONGLY CLASSIFIED Longest '
               'carbon chain length is 30 (greater than C27)\n'
               ' * SMILES: '
               'O=C1O[C@@H]([C@H](CCC[C@@H](C=C(C)[C@H](C[C@H]([C@@H]([C@@H](CC=C1C)O)C)O)O)C)C)[C@@H](CCCCC(O)CCCCC(=O)O)C '
               'NAME: Sorangiolide B REASON: WRONGLY CLASSIFIED Longest carbon '
               'chain length is 28 (greater than C27)\n'
               ' * SMILES: '
               'O=C(O)[C@H]([C@]1(O[C@H]([C@H](C)[C@@H]([C@H]1C)OC)[C@@H]([C@@H]2O[C@]3(O[C@@]([C@@H]4O[C@@]([C@@H]5O[C@@H]([C@H]6O[C@](O)([C@H](C)[C@H]([C@@H]6C)OC)C)[C@@H]([C@@H]5C)OC)(C)CC4)(C)CC3)C[C@@H]([C@H]2C)OC)C)O)C '
               'NAME: Lonomycin B REASON: WRONGLY CLASSIFIED Longest carbon '
               'chain length is 30 (greater than C27)\n'
               ' * SMILES: '
               'CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O '
               'NAME: GPL-26 REASON: WRONGLY CLASSIFIED Longest carbon chain '
               'length is 32 (greater than C27)\n'
               ' * SMILES: '
               'O=C1O[C@H]([C@@H](C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H]([C@H]2O)N)C)C[C@@H]3O[C@@](C[C@@H](C[C@@H](C[C@@H](C[C@@H](CC(C[C@H](C1)O)=O)O)O)O)O)(O)C[C@H](O)[C@H]3C(=O)O)C)[C@@H](CC[C@@H](O)CC(=O)C4=CC=C(N)C=C4)C '
               'NAME: Partricin B REASON: WRONGLY CLASSIFIED Longest carbon '
               'chain length is 49 (greater than C27)\n'
               ' * SMILES: '
               '[C@]12(O[C@@](CC(=C1)C)([C@@H](/C=C/[C@@]3(O[C@@]4(O[C@@]5([C@](O[C@]([C@H](C[C@@H]([C@]6(O[C@]7(CC[C@H]6C)[C@@H](CCCO7)C)[H])C)O)(C([C@H]5O)=C)[H])(CC4)[H])[H])CC3)[H])C)[H])O[C@@H](CC[C@H]2O)C[C@@](C(O)=O)(C)O '
               'NAME: dinophysistoxin 1 REASON: WRONGLY CLASSIFIED Longest '
               'carbon chain length is 38 (greater than C27)\n'
               ' * SMILES: '
               'O=C(O)[C@H]([C@@]1(O[C@@H]([C@H](C)[C@@H]([C@H]1C)OC)[C@@H]([C@H]2O[C@]3(O[C@@]([C@@H]4O[C@@]([C@@H]5O[C@@H]([C@H]6O[C@](O)([C@H](C)C([C@@H]6C)OC)C)C[C@@H]5C)(C)CC4)(C)CC3)C[C@@H]([C@H]2C)OC)C)O)C '
               'NAME: Promomycin REASON: WRONGLY CLASSIFIED Longest carbon '
               'chain length is 30 (greater than C27)\n'
               ' * SMILES: '
               'O=C(O)C[C@H](OC)\\C=C/C=C\\C=C/C=C/C=C\\[C@@H]([C@H](O)[C@@H]([C@H]1O[C@]2(O[C@@H]([C@H](C)[C@@H](C2)OC)[C@@H]([C@@H](O)[C@H](C/C(=C/C)/C)C)C)[C@@H](O)C[C@@H]1C)C)C '
               'NAME: Spirangien L REASON: WRONGLY CLASSIFIED Longest carbon '
               'chain length is 32 (greater than C27)\n'
               ' * SMILES: '
               'O=C(OC[C@@H](O)C(O)(CC/C=C(/CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCCC(O)(CCC=C(C)C)C)C)C)C)C)C)C)C)\\C)C)CC(O)(CC(=O)O)C '
               'NAME: Gymnopilin B11 REASON: WRONGLY CLASSIFIED Longest carbon '
               'chain length is 44 (greater than C27)\n'
               ' * SMILES: '
               'O=C1C=CC(=C[C@H]2[C@H](C(=C[C@@H]3[C@@H]2C(C[C@]3(O)C)(C)C)C)\\C=C/C=C/C=C\\[C@@H](O)[C@@H]([C@H](O)C/C=C(/C=C/C(=O)O)\\C)C)C=C1 '
               'NAME: Elansolid A3 REASON: WRONGLY CLASSIFIED Longest carbon '
               'chain length is 31 (greater than C27)\n'
               ' * SMILES: '
               'CC[C@H]1[C@H](O)CC(=O)CCC[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C[C@@H](C)OC1=O)O2)C(O)=O '
               'NAME: CE-108 REASON: WRONGLY CLASSIFIED Longest carbon chain '
               'length is 29 (greater than C27)\n'
               ' * SMILES: '
               'CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O '
               'NAME: GPL-8 REASON: WRONGLY CLASSIFIED Longest carbon chain '
               'length is 32 (greater than C27)\n'
               ' * SMILES: '
               'O=C1OC(C(C=CC=CC=CC=CC=CC=CC=CC(OC2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)N)C)CC3OC(CC(CC(CC(CCCC(CC(C1)O)O)O)O)O)(O)CC(O)C3C(=O)O)C)C(CCC(O)CC(=O)C4=CC=C(N)C=C4)C '
               'NAME: 3874 H1 REASON: WRONGLY CLASSIFIED Longest carbon chain '
               'length is 49 (greater than C27)\n'
               ' * SMILES: O=C(CCCCCCCCCCCCCCCCC)CCCCCCCCCC(O)=O NAME: '
               '11-keto-Octacosanoic acid REASON: WRONGLY CLASSIFIED Longest '
               'carbon chain length is 28 (greater than C27)\n'
               ' * SMILES: '
               '[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2 '
               'NAME: amphotericin B REASON: WRONGLY CLASSIFIED Longest carbon '
               'chain length is 38 (greater than C27)\n'
               'False negatives: NONE\n'
               '------\n'
               '\n'
               'In your reasoning step, analyze the previous program and the '
               'above outcomes, hypothesizing about what went wrong, and how '
               'to improve.\n',
    'sample_true_negatives': [   {   'smiles': 'O(C(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC',
                                     'name': 'TG(22:1(13Z)/16:1(9Z)/18:4(6Z,9Z,12Z,15Z))',
                                     'reason': 'No carboxylic acid group '
                                               'found'},
                                 {   'smiles': 'O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(OC7OC(C(O)C(O)C7O)C)C(O)C6O)COC8OC(C(O)C(O)C8O)CO)CC5)C)CC3)C2)C)C(C19OCC(CC9)C)C',
                                     'name': 'Desglucoparillin',
                                     'reason': 'No carboxylic acid group '
                                               'found'},
                                 {   'smiles': '[C@H]1(O)C(O)O[C@H](C=O)[C@H]([C@@H]1O)O',
                                     'name': '6-dehydro-D-glucose',
                                     'reason': 'No carboxylic acid group '
                                               'found'},
                                 {   'smiles': 'C1=CC(=CC=C1NC2=C(C=NC=C2)S(=O)(=O)N)Cl',
                                     'name': '4-(4-chloroanilino)-3-pyridinesulfonamide',
                                     'reason': 'No carboxylic acid group '
                                               'found'},
                                 {   'smiles': 'C=1([NH+]=C(C=C(N1)NCC=2ON=C(N2)C(N)=O)C(C)C)N',
                                     'name': '2-amino-4-{[(3-carbamoyl-1,2,4-oxadiazol-5-yl)methyl]amino}-6-isopropylpyrimidin-1-ium',
                                     'reason': 'No carboxylic acid group '
                                               'found'},
                                 {   'smiles': 'O([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO',
                                     'name': '(2R,3S,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2,5-Dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol',
                                     'reason': 'No carboxylic acid group '
                                               'found'},
                                 {   'smiles': 'COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)O',
                                     'name': '2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic '
                                             'acid',
                                     'reason': 'Longest carbon chain length is '
                                               '2 (not greater than C27)'},
                                 {   'smiles': 'O=C(C=1NC=CC1)[C@@H]2[C@@H](C=C[C@H]3[C@H]2CCC3)C=CC=C([C@@H]4O[C@@H]([C@H](C(=O)O)C)CC[C@@H]4C)CC',
                                     'name': 'A83094A',
                                     'reason': 'Longest carbon chain length is '
                                               '3 (not greater than C27)'},
                                 {   'smiles': 'C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O',
                                     'name': 'L-rhamnulose 1-phosphate',
                                     'reason': 'No carboxylic acid group '
                                               'found'},
                                 {   'smiles': 'COc1ccc(\\C=C\\C(=O)N[C@H](CCCNC(N)=N)C(O)=O)cc1Br',
                                     'name': 'subereamine A',
                                     'reason': 'Longest carbon chain length is '
                                               '5 (not greater than C27)'}],
    'sample_false_negatives': [   {   'smiles': 'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O',
                                      'name': '(2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic '
                                              'acid',
                                      'reason': 'Longest carbon chain length '
                                                'is 26 (not greater than C27)'},
                                  {   'smiles': 'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O',
                                      'name': '(2R)-2-{(1R)-1-hydroxy-12-[(1S,2R)-2-{14-[(1S,2R)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic '
                                              'acid',
                                      'reason': 'Longest carbon chain length '
                                                'is 26 (not greater than C27)'},
                                  {   'smiles': 'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O',
                                      'name': '(2R)-2-{(1R)-1-hydroxy-12-[(1R,2S)-2-{14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic '
                                              'acid',
                                      'reason': 'Longest carbon chain length '
                                                'is 26 (not greater than C27)'},
                                  {   'smiles': 'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O',
                                      'name': '(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic '
                                              'acid',
                                      'reason': 'Longest carbon chain length '
                                                'is 26 (not greater than C27)'},
                                  {   'smiles': 'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O',
                                      'name': '(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic '
                                              'acid',
                                      'reason': 'Longest carbon chain length '
                                                'is 26 (not greater than C27)'},
                                  {   'smiles': 'C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC',
                                      'name': 'dihydroxy mycolic acid',
                                      'reason': 'Longest carbon chain length '
                                                'is 24 (not greater than C27)'},
                                  {   'smiles': 'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O',
                                      'name': '(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic '
                                              'acid',
                                      'reason': 'Longest carbon chain length '
                                                'is 26 (not greater than C27)'},
                                  {   'smiles': 'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O',
                                      'name': '(2R)-2-{(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)cyclopropyl]hexadecyl}hexacosanoic '
                                              'acid',
                                      'reason': 'Longest carbon chain length '
                                                'is 26 (not greater than C27)'},
                                  {   'smiles': 'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O',
                                      'name': '(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic '
                                              'acid',
                                      'reason': 'Longest carbon chain length '
                                                'is 26 (not greater than C27)'},
                                  {   'smiles': 'CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O',
                                      'name': '(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic '
                                              'acid',
                                      'reason': 'Longest carbon chain length '
                                                'is 26 (not greater than '
                                                'C27)'}],
    'attempt': 2,
    'reasoning': 'The previous code had a few issues that led to incorrect '
                 'classifications:\n'
                 '\n'
                 '1. **Chain Length Calculation**: The code was counting all '
                 'carbon atoms in the molecule, including those in branches '
                 'and rings, rather than just the longest continuous carbon '
                 'chain. This led to overcounting and false positives.\n'
                 '\n'
                 '2. **Carboxylic Acid Detection**: The code only checked for '
                 "the presence of a carboxylic acid group but didn't ensure it "
                 'was at the end of the longest carbon chain.\n'
                 '\n'
                 "3. **Branching and Rings**: The code didn't properly handle "
                 'molecules with complex branching or rings, which could lead '
                 'to incorrect chain length calculations.\n'
                 '\n'
                 'To improve the code, we need to:\n'
                 "- Ensure we're only counting the longest continuous carbon "
                 'chain.\n'
                 '- Verify that the carboxylic acid group is at the end of '
                 'this chain.\n'
                 '- Handle branching and rings more carefully.\n'
                 '\n'
                 "Here's the improved code:",
    'success': True,
    'best': True,
    'error': '',
    'stdout': None,
    'num_true_positives': 30,
    'num_false_positives': 46,
    'num_true_negatives': 142210,
    'num_false_negatives': 14,
    'num_negatives': None,
    'precision': 0.39473684210526316,
    'recall': 0.6818181818181818,
    'f1': 0.5,
    'accuracy': 0.9995783555867884,
    'negative_predictive_value': 0.9999015637304534}