"""
Classifies: CHEBI:39410 1,2,4-triazines
"""
"""
Classifies: CHEBI:38047 1,2,4-triazine
"""
from rdkit import Chem
from rdkit.Chem import AllChem

def is_1_2_4_triazines(smiles: str):
    """
    Determines if a molecule contains a 1,2,4-triazine ring structure.
    1,2,4-triazine has nitrogen atoms at positions 1, 2, and 4 of a 6-membered ring.

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

    Returns:
        bool: True if molecule contains 1,2,4-triazine ring, False otherwise
        str: Reason for classification
    """
    
    # Parse SMILES
    mol = Chem.MolFromSmiles(smiles)
    if mol is None:
        return False, "Invalid SMILES string"

    # SMARTS patterns for 1,2,4-triazine core with explicit positions
    # Pattern 1: Aromatic form
    pattern1 = Chem.MolFromSmarts("[n]1[n]c[n]cc1")
    # Pattern 2: Non-aromatic form with double bonds
    pattern2 = Chem.MolFromSmarts("[N]1=[N][C]=[N][C]=[C]1")
    # Pattern 3: Alternative non-aromatic form
    pattern3 = Chem.MolFromSmarts("[N]1[N]=[C][N]=[C][C]1")
    
    patterns = [pattern1, pattern2, pattern3]
    match_found = False
    
    for pattern in patterns:
        if mol.HasSubstructMatch(pattern):
            matches = mol.GetSubstructMatches(pattern)
            for match in matches:
                # Get the matched atoms
                ring_atoms = [mol.GetAtomWithIdx(i) for i in match]
                
                # Check if this is part of a larger fused system
                is_fused = False
                for atom in ring_atoms:
                    # Count number of rings this atom belongs to
                    if len(mol.GetRingInfo().AtomRings()) > 1:
                        rings_count = 0
                        for ring in mol.GetRingInfo().AtomRings():
                            if atom.GetIdx() in ring:
                                rings_count += 1
                        if rings_count > 1:
                            is_fused = True
                            break
                
                # Verify nitrogen positions (1,2,4)
                n_positions = []
                for i, atom in enumerate(ring_atoms):
                    if atom.GetAtomicNum() == 7:  # Nitrogen
                        n_positions.append(i)
                
                # Check if nitrogens are in positions 0,1,3 (equivalent to 1,2,4)
                if sorted(n_positions) == [0,1,3] and not is_fused:
                    match_found = True
                    is_aromatic = all(atom.GetIsAromatic() for atom in ring_atoms)
                    ring_type = "aromatic" if is_aromatic else "non-aromatic"
                    return True, f"Contains {ring_type} 1,2,4-triazine ring with nitrogens at positions 1, 2, and 4"

    if not match_found:
        return False, "No valid 1,2,4-triazine ring found"

    return False, "Structure does not match 1,2,4-triazine pattern"


__metadata__ = {   'chemical_class': {   'id': 'CHEBI:39410',
                          'name': '1,2,4-triazines',
                          'definition': 'Any compound with a 1,2,4-triazine '
                                        'skeleton, in which nitrogen atoms '
                                        'replace carbon at positions 1, 2 and '
                                        '4 of the core benzene ring structure.',
                          'parents': ['CHEBI:38102'],
                          'xrefs': ['PMID:20194696'],
                          'all_positive_examples': []},
    'config': None,
    'message': '\n'
               'Attempt failed: F1 score of 0.3448275862068965 is too low.\n'
               'Outcomes:\n'
               '------\n'
               '\n'
               'True positives: SMILES: C1=CC=C(C=C1)C2=CN=NC(=N2)C3=CC=CC=N3 '
               'NAME: 5-phenyl-3-(2-pyridinyl)-1,2,4-triazine REASON: CORRECT '
               'Contains aromatic 1,2,4-triazine ring with nitrogens at '
               'positions 1, 2, and 4\n'
               ' * SMILES: CC1=NN2C(=NC1=O)NNC2=S NAME: '
               '6-methyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one '
               'REASON: CORRECT Contains aromatic 1,2,4-triazine ring with '
               'nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: C1=CC=C(C=C1)C2=CN=C(N=N2)C3=CC=CC=N3 NAME: '
               '6-phenyl-3-(2-pyridinyl)-1,2,4-triazine REASON: CORRECT '
               'Contains aromatic 1,2,4-triazine ring with nitrogens at '
               'positions 1, 2, and 4\n'
               ' * SMILES: O=c1cn[nH]c(=O)[nH]1 NAME: 6-azauracil REASON: '
               'CORRECT Contains aromatic 1,2,4-triazine ring with nitrogens '
               'at positions 1, 2, and 4\n'
               ' * SMILES: FC(F)(F)C=1C=CC(=NC1)C2=NC(=C(N=N2)C)C NAME: '
               '5,6-dimethyl-3-[5-(trifluoromethyl)pyridin-2-yl]-1,2,4-triazine '
               'REASON: CORRECT Contains aromatic 1,2,4-triazine ring with '
               'nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: N1=C(C)C(NC(N1)=O)=O NAME: 6-azathymine REASON: '
               'CORRECT Contains aromatic 1,2,4-triazine ring with nitrogens '
               'at positions 1, 2, and 4\n'
               ' * SMILES: Nc1nnc(c(N)n1)-c1cccc(Cl)c1Cl NAME: lamotrigine '
               'REASON: CORRECT Contains aromatic 1,2,4-triazine ring with '
               'nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: O=C1N=C2N(C(=O)N(C2=NN1C)C)C NAME: '
               '2-methyl-fervenulone REASON: CORRECT Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               '[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O '
               'NAME: ceftriaxone REASON: CORRECT Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: [C@@H]1(N2C(NC(=O)C(=N2)C)=O)O[C@H](CO)[C@H](C1)O '
               'NAME: 6-azathymidine REASON: CORRECT Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: C1=CC=C(C=C1)C2=C(N=NC(=N2)C3=CC=NC=C3)C4=CC=CC=C4 '
               'NAME: 5,6-diphenyl-3-pyridin-4-yl-1,2,4-triazine REASON: '
               'CORRECT Contains aromatic 1,2,4-triazine ring with nitrogens '
               'at positions 1, 2, and 4\n'
               ' * SMILES: CC1=NNC(=NC1=O)NN=C(C)C(=O)O NAME: '
               '2-[(6-methyl-5-oxo-2H-1,2,4-triazin-3-yl)hydrazinylidene]propanoic '
               'acid REASON: CORRECT Contains aromatic 1,2,4-triazine ring '
               'with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               'CC1=CC(=C(O1)C)C2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4 NAME: '
               '3-(2,5-dimethyl-3-furanyl)-5,6-diphenyl-1,2,4-triazine REASON: '
               'CORRECT Contains aromatic 1,2,4-triazine ring with nitrogens '
               'at positions 1, 2, and 4\n'
               ' * SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc(=O)[nH]c1=O '
               'NAME: 6-azauridine REASON: CORRECT Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C NAME: metribuzin REASON: '
               'CORRECT Contains aromatic 1,2,4-triazine ring with nitrogens '
               'at positions 1, 2, and 4\n'
               ' * SMILES: N=1C(=C(N=NC1C=2N=CC=CC2)C3=CC=CC=C3)C4=CC=CC=C4 '
               'NAME: 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine REASON: '
               'CORRECT Contains aromatic 1,2,4-triazine ring with nitrogens '
               'at positions 1, 2, and 4\n'
               ' * SMILES: '
               'N1=C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O NAME: '
               "6-azathymidine 5'-monophosphate REASON: CORRECT Contains "
               'aromatic 1,2,4-triazine ring with nitrogens at positions 1, 2, '
               'and 4\n'
               ' * SMILES: '
               'OS(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S(O)(=O)=O)-c1ccccn1 '
               'NAME: ferrozine free acid REASON: CORRECT Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: Cc1nnc(-c2ccccc2)c(=O)n1N NAME: metamitron REASON: '
               'CORRECT Contains aromatic 1,2,4-triazine ring with nitrogens '
               'at positions 1, 2, and 4\n'
               ' * SMILES: '
               'C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5 '
               'NAME: ML228 REASON: CORRECT Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               'N=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2OC(=O)C)OC(C)=O)COC(C)=O '
               'NAME: azaribine REASON: CORRECT Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: O(C1=CC=2N3N=CC=C3N=NC2C=C1)C(=O)N(C)C NAME: '
               'Benzo[E]pyrazolo[5,1-c][1,2,4]triazin-8-yl '
               'N,N-dimethylcarbamate REASON: CORRECT Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: Cc1nnc(-c2ccccc2)c(=O)[nH]1 NAME: '
               'metamitron-desamino REASON: CORRECT Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: CC1=CC(=NN1C2=NC(=CN=N2)C3=CC=CC=C3)C NAME: '
               '3-(3,5-dimethyl-1-pyrazolyl)-5-phenyl-1,2,4-triazine REASON: '
               'CORRECT Contains aromatic 1,2,4-triazine ring with nitrogens '
               'at positions 1, 2, and 4\n'
               ' * SMILES: c1cnncn1 NAME: 1,2,4-triazine REASON: CORRECT '
               'Contains aromatic 1,2,4-triazine ring with nitrogens at '
               'positions 1, 2, and 4\n'
               'False positives: SMILES: '
               'CC1=NN(C(=O)C2=CC3=C(N12)C=CC(=C3)OC)CC(=O)NCCCOC(C)C NAME: '
               '2-(8-methoxy-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-propan-2-yloxypropyl)acetamide '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: [O-][n+]1nc(nc2ccc(Cl)cc12)-n1ccnc1 NAME: '
               'triazoxide REASON: WRONGLY CLASSIFIED Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               '[H]C(=O)CN1C(=O)C(=O)NN=C1S\\C=C\\C1=C(N2C(=O)[C@@H](NC(=O)C(=N/OC)\\C3=CSC(N)=N3)[C@@]2([H])SC1)C(O)=O '
               'NAME: ceftiolene REASON: WRONGLY CLASSIFIED Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               'CC1=CC(=CC=C1)NC(=O)CSC2=NC(=C(N=N2)C3=CC=CO3)C4=CC=CO4 NAME: '
               '2-[[5,6-bis(2-furanyl)-1,2,4-triazin-3-yl]thio]-N-(3-methylphenyl)acetamide '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: C1COC2=C(O1)C=CC(=C2)NC3=NC(=O)C(=NN3)CC4=CC=CC=C4 '
               'NAME: '
               '3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-(phenylmethyl)-2H-1,2,4-triazin-5-one '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               'C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC(=O)NC4=CC=CC(=C4)C(F)(F)F '
               'NAME: '
               '2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC4=CSC(=N4)N NAME: '
               '4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)methyl]-2-thiazolamine '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               '[C@]1(O[C@@H]([C@H]([C@H]1O)O)CO)(C#N)C=2N3N=CN=C(C3=CC2)N '
               'NAME: GS-441524 REASON: WRONGLY CLASSIFIED Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: S(C=1NC(=O)C(=NN1)C(C)(C)C)C NAME: '
               '1,2,4-Triazin-5(2H)-one, 6-(1,1-dimethylethyl)-3-(methylthio)- '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: N1=CN=C2C(N1C)=NC(N(C2=O)C)=O NAME: toxoflavin '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: CN1C2=CC=CC=C2C3=C1N=C(N=N3)SCCN4CCCCC4 NAME: '
               '5-methyl-3-[2-(1-piperidinyl)ethylthio]-[1,2,4]triazino[5,6-b]indole '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               'C1=CC=C(C=C1)C2=CC(=CC=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5 '
               'NAME: '
               '6-phenyl-N-[(3-phenylphenyl)methyl]-3-(2-pyridinyl)-1,2,4-triazin-5-amine '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: CC1=NNC(=O)N=C1NCC2=CC=C(C=C2)Cl NAME: '
               '5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: CC1=CC=C(C=C1)C(=O)CSC2=NN3C(=O)C(=NN=C3S2)C(C)(C)C '
               'NAME: '
               '3-tert-butyl-7-[[2-(4-methylphenyl)-2-oxoethyl]thio]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               'CN(C1=CC=CC=C1)C(=O)COC2=NC(=C(N=N2)C3=CC=CS3)C4=CC=CS4 NAME: '
               '2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)oxy]-N-methyl-N-phenylacetamide '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               '[C@H]1(O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]1O)O)N2C(NC(C=N2)=O)=O '
               "NAME: 6-azauridine 5'-monophosphate(2-) REASON: WRONGLY "
               'CLASSIFIED Contains aromatic 1,2,4-triazine ring with '
               'nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=N3)C NAME: '
               '1,6-dimethyl-3-(2-pyridinyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               'CC1=CC=C(C=C1)CC2=NN3C(=NN(C3=NC2=O)C4=CC=C(C=C4)Cl)C(=O)C5=CC=CS5 '
               'NAME: '
               '1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-3-[oxo(thiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               'ClC1=C(Cl)C=CC=C1C2=NN=C(N)N=C2NC3O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]3O)O '
               'NAME: '
               '(2S,3S,4S,5R)-6-[[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic '
               'acid REASON: WRONGLY CLASSIFIED Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C=CC3=CC=CC=C3)C '
               'NAME: '
               '1-ethyl-6-methyl-3-(2-phenylethenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               'COC1=C(C=C(C=C1)CC2=NNC(=NC2=O)NNC=C3C=CC(=O)C=C3O)OC NAME: '
               '6-[(3,4-dimethoxyphenyl)methyl]-3-[(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-2H-1,2,4-triazin-5-one '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               'C1CCC(CC1)C2CCN(C2)C3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5 NAME: '
               '5-(3-cyclohexyl-1-pyrrolidinyl)-6-phenyl-3-(2-pyridinyl)-1,2,4-triazine '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: '
               'CNC(=O)C1=C(F)C=C(C=C1)C1=NN2C(CC3=CC4=C(C=C3)N=CC=C4)=CN=C2N=C1 '
               'NAME: capmatinib REASON: WRONGLY CLASSIFIED Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: CCCCOC(=O)C(C)NC1=NNC(=S)NC1=O NAME: '
               '2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoic '
               'acid butyl ester REASON: WRONGLY CLASSIFIED Contains aromatic '
               '1,2,4-triazine ring with nitrogens at positions 1, 2, and 4\n'
               ' * SMILES: CC1=NN=C2N(C1=O)N=C(S2)SCC3=CC=C(C=C3)Cl NAME: '
               '7-[(4-chlorophenyl)methylthio]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one '
               'REASON: WRONGLY CLASSIFIED Contains aromatic 1,2,4-triazine '
               'ring with nitrogens at positions 1, 2, and 4\n'
               'False negatives: SMILES: CC1=NNC(=O)N(C1)\\N=C\\c1cccnc1 NAME: '
               'pymetrozine REASON: MISSED No 1,2,4-triazine ring found\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': 'CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@@]2(C)C(=O)CCC3(C)C',
                                     'name': 'Talaperoxide B',
                                     'reason': 'No valid 1,2,4-triazine ring '
                                               'found'},
                                 {   'smiles': 'C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO)F',
                                     'name': '(2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile',
                                     'reason': 'No valid 1,2,4-triazine ring '
                                               'found'},
                                 {   'smiles': 'OC(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1',
                                     'name': 'lonazolac',
                                     'reason': 'No valid 1,2,4-triazine ring '
                                               'found'},
                                 {   'smiles': 'C(CCCCCCCC(=O)O)CCCCCCCCC(=O)O',
                                     'name': 'octadecanedioic acid',
                                     'reason': 'No valid 1,2,4-triazine ring '
                                               'found'},
                                 {   'smiles': 'O1[C@@H]([C@@H](O)[C@H](O)[C@@H](NC(=O)C)[C@@H]1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO',
                                     'name': 'N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-Acetamido-3,4-dihydroxy-6-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide',
                                     'reason': 'No valid 1,2,4-triazine ring '
                                               'found'},
                                 {   'smiles': 'C\\C=C(/C)CC\\C=C(/C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O',
                                     'name': 'rhinacanthin C',
                                     'reason': 'No valid 1,2,4-triazine ring '
                                               'found'},
                                 {   'smiles': 'COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C(=C3)Br)O)Br)OC',
                                     'name': '2,6-dibromo-4-[(6,7-dimethoxy-4-quinazolinyl)amino]phenol',
                                     'reason': 'No valid 1,2,4-triazine ring '
                                               'found'},
                                 {   'smiles': 'S(=O)(CC1=CC=CC=C1)C',
                                     'name': 'Methyl benzyl sulfoxide',
                                     'reason': 'No valid 1,2,4-triazine ring '
                                               'found'},
                                 {   'smiles': 'C=CCOC1=NS(=O)(=O)c2ccccc12',
                                     'name': 'probenazole',
                                     'reason': 'No valid 1,2,4-triazine ring '
                                               'found'},
                                 {   'smiles': 'C(=O)([C@@H](NC(=O)CC)CCSC)[O-]',
                                     'name': 'N-propanoyl-L-methioninate',
                                     'reason': 'No valid 1,2,4-triazine ring '
                                               'found'}],
    'sample_false_negatives': [   {   'smiles': 'CC1=NN2C(=NC1=O)NNC2=S',
                                      'name': '6-methyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one',
                                      'reason': 'No valid 1,2,4-triazine ring '
                                                'found'},
                                  {   'smiles': 'O=C1N=C2N(C(=O)N(C2=NN1C)C)C',
                                      'name': '2-methyl-fervenulone',
                                      'reason': 'No valid 1,2,4-triazine ring '
                                                'found'},
                                  {   'smiles': 'CC1=NNC(=O)N(C1)\\N=C\\c1cccnc1',
                                      'name': 'pymetrozine',
                                      'reason': 'No valid 1,2,4-triazine ring '
                                                'found'},
                                  {   'smiles': 'O(C1=CC=2N3N=CC=C3N=NC2C=C1)C(=O)N(C)C',
                                      'name': 'Benzo[E]pyrazolo[5,1-c][1,2,4]triazin-8-yl '
                                              'N,N-dimethylcarbamate',
                                      'reason': 'No valid 1,2,4-triazine ring '
                                                'found'}],
    'attempt': 1,
    'reasoning': 'Let me analyze the issues with the previous code:\n'
                 '\n'
                 '1. False Positives Analysis:\n'
                 '- Many false positives involve fused ring systems where the '
                 'nitrogen pattern matches but is part of a different ring '
                 'system (e.g., triazolo-triazines, pyrimido-triazines)\n'
                 '- The SMARTS patterns were too permissive and matched '
                 'similar nitrogen arrangements in other heterocycles\n'
                 "- The code didn't properly check the specific 1,2,4 "
                 'positions of nitrogens\n'
                 '\n'
                 '2. False Negatives Analysis:\n'
                 '- Missed pymetrozine which has a non-aromatic 1,2,4-triazine '
                 'ring\n'
                 '- The patterns might have been too strict in requiring '
                 'specific bond types\n'
                 '\n'
                 '3. Improvements needed:\n'
                 '- Better SMARTS patterns that explicitly match '
                 '1,2,4-triazine core\n'
                 '- More specific position checking for the nitrogens\n'
                 '- Better handling of both aromatic and non-aromatic cases\n'
                 "- Exclusion of fused systems that aren't true "
                 '1,2,4-triazines\n'
                 '\n'
                 "Here's my improved solution:",
    'success': True,
    'best': True,
    'error': '',
    'stdout': None,
    'num_true_positives': 22,
    'num_false_positives': 39,
    'num_true_negatives': 142235,
    'num_false_negatives': 4,
    'num_negatives': None,
    'precision': 0.36065573770491804,
    'recall': 0.8461538461538461,
    'f1': 0.5057471264367815,
    'accuracy': 0.9996978215038651,
    'negative_predictive_value': 0.9999718783174797}