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stringlengths 44
185
| verified_reward
stringlengths 5
25.2k
| task
stringclasses 14
values | metadata
dict |
|---|---|---|---|
What are the GHS H-codes for the molecule with SMILES 'COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4c(Cl)cc(Cl)cc4Cl)c(N)c23)cc1'?
|
["H301", "H350", "H410"]
|
GHS_Hazard_Statement_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)Nc4c(Cl)cc(Cl)cc4Cl)c(N)c23)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What are the GHS H-codes for the molecule with SMILES 'Cc1ccc2nc(SCC(=O)NCc3ccccc3)c(C#N)cc2c1'?
|
["H301", "H350"]
|
GHS_Hazard_Statement_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "Cc1ccc2nc(SCC(=O)NCc3ccccc3)c(C#N)cc2c1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the reactivity prediction for the compound represented by 'C=CCNC(=O)C1CCN(S(C)(=O)=O)CC1'?
|
{"charges": {"C": [{"atom_idx": 0, "charge": -0.101}, {"atom_idx": 1, "charge": -0.073}, {"atom_idx": 4, "charge": 0.223}, {"atom_idx": 11, "charge": 0.053}], "N": [{"atom_idx": 3, "charge": -0.352}, {"atom_idx": 9, "charge": -0.202}], "O": [{"atom_idx": 5, "charge": -0.275}, {"atom_idx": 12, "charge": -0.213}, {"atom_idx": 13, "charge": -0.213}], "S": [{"atom_idx": 10, "charge": 0.211}]}, "dipole": 2.46, "steric_hindrance": 2.5}
|
Reactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "C=CCNC(=O)C1CCN(S(C)(=O)=O)CC1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the IUPAC name for the molecule with SMILES 'COc1ccc2c(c1)c(CC(=O)N1CCN(c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1'?
|
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-1-(4-phenylpiperazin-1-yl)ethanone
|
IUPAC_Name_Generation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1ccc2c(c1)c(CC(=O)N1CCN(c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Synthetic_Accessibility for the molecule with SMILES 'CCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccc(F)cc3)N3CCN(C4CCCCC4)CC3)cc2c1'.
|
{'sa_score': 6.65, 'calculation_method': 'heuristic', 'confidence_score': 'medium'}
|
Synthetic_Accessibility
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccc(F)cc3)N3CCN(C4CCCCC4)CC3)cc2c1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Reactivity_Prediction for the molecule with SMILES 'O=C(O)c1n[nH]nc1Cl'.
|
{"charges": {"O": [{"atom_idx": 0, "charge": -0.244}, {"atom_idx": 2, "charge": -0.476}], "C": [{"atom_idx": 1, "charge": 0.359}, {"atom_idx": 3, "charge": 0.209}, {"atom_idx": 7, "charge": 0.185}], "N": [{"atom_idx": 4, "charge": -0.147}, {"atom_idx": 5, "charge": -0.196}, {"atom_idx": 6, "charge": -0.143}], "Cl": [{"atom_idx": 8, "charge": -0.058}]}, "dipole": 1.47, "steric_hindrance": 3.33}
|
Reactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C(O)c1n[nH]nc1Cl",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What are the GHS H-codes for the molecule with SMILES 'Nc1ncnc2n[nH]nc12'?
|
["H350"]
|
GHS_Hazard_Statement_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "Nc1ncnc2n[nH]nc12",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Calculate the hydrogen bonding capacity (donors and acceptors) of the molecule 'Cl.O=C(O)C1=CCNCC1'.
|
{"donors": 2, "acceptors": 2}
|
Hydrogen_Bond_Properties
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "Cl.O=C(O)C1=CCNCC1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the solubility prediction of the chemical structure 'COC(=O)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1'.
|
{"log_s": -2.49, "solubility_mg_ml": 0.001, "solubility_category": "Poorly soluble", "contributing_factors": {"molecular_weight": 326.35200000000003, "logp": 2.26, "oh_groups": 1, "nh_groups": 0, "cooh_groups": 0, "aromatic_rings": 3}}
|
Solubility_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COC(=O)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Calculate the hydrogen bonding capacity (donors and acceptors) of the molecule 'CN(C)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1'.
|
{"donors": 2, "acceptors": 2}
|
Hydrogen_Bond_Properties
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CN(C)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the solubility prediction for the compound represented by 'COc1ccc(NC(=O)C(=Cc2ccc(Cl)cc2)NC(=O)c2ccco2)cc1'?
|
{"log_s": -4.14, "solubility_mg_ml": 0.0, "solubility_category": "Poorly soluble", "contributing_factors": {"molecular_weight": 396.8300000000001, "logp": 4.35, "oh_groups": 0, "nh_groups": 2, "cooh_groups": 0, "aromatic_rings": 3}}
|
Solubility_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1ccc(NC(=O)C(=Cc2ccc(Cl)cc2)NC(=O)c2ccco2)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the drug likeness assessment of the chemical structure 'O=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC2=C(Cl)C(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)c1'.
|
{"molecular_weight": 539.18, "logp": 6.47, "hydrogen_bond_donors": 2, "hydrogen_bond_acceptors": 4, "rotatable_bonds": 5, "topological_polar_surface_area": 78.51, "lipinski_violations": ["MW>500", "LogP>5"], "violation_count": 2, "drug_like": false, "assessment": "Not drug-like"}
|
Drug_Likeness_Assessment
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C(Nc1ccc(F)c(Cl)c1)c1cccc(NC2=C(Cl)C(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)c1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the synthetic accessibility of the chemical structure 'COc1ccc(C(=O)Nc2ccccc2C2CC2(Cl)Cl)cc1'.
|
{'sa_score': 8.1, 'calculation_method': 'heuristic', 'confidence_score': 'medium'}
|
Synthetic_Accessibility
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1ccc(C(=O)Nc2ccccc2C2CC2(Cl)Cl)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the solubility prediction of the chemical structure 'COc1ccc(C(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1'.
|
{"log_s": -4.51, "solubility_mg_ml": 0.0, "solubility_category": "Poorly soluble", "contributing_factors": {"molecular_weight": 363.369, "logp": 4.55, "oh_groups": 0, "nh_groups": 0, "cooh_groups": 0, "aromatic_rings": 3}}
|
Solubility_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1ccc(C(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Drug_Likeness_Assessment for the molecule with SMILES 'CC(=O)Oc1ccc(C2CC(=O)Nc3cc4c(cc32)OCO4)cc1'.
|
{"molecular_weight": 325.32, "logp": 2.81, "hydrogen_bond_donors": 1, "hydrogen_bond_acceptors": 5, "rotatable_bonds": 2, "topological_polar_surface_area": 73.86, "lipinski_violations": [], "violation_count": 0, "drug_like": true, "assessment": "Drug-like"}
|
Drug_Likeness_Assessment
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CC(=O)Oc1ccc(C2CC(=O)Nc3cc4c(cc32)OCO4)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Identify the number of H-bond donors and acceptors in the compound 'CC(=O)c1ccc2[nH]c(C)c(CN(C)Cc3ccccc3)c(=O)c2c1'.
|
{"donors": 1, "acceptors": 3}
|
Hydrogen_Bond_Properties
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CC(=O)c1ccc2[nH]c(C)c(CN(C)Cc3ccccc3)c(=O)c2c1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the molecule visualization of the chemical structure 'C#CCOc1c(Cl)cc(C=C2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC'.
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</base64_image>
|
Molecule_Visualization
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "C#CCOc1c(Cl)cc(C=C2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Which GHS pictograms are required for the substance 'COC(=O)C(Br)C(C)(Cl)Br'?
|
["GHS05"]
|
GHS_Pictogram_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COC(=O)C(Br)C(C)(Cl)Br",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the molecule visualization for the compound represented by 'Cc1ccc(CC(Cl)CNC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1'?
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</base64_image>
|
Molecule_Visualization
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "Cc1ccc(CC(Cl)CNC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
List all appropriate GHS hazard pictograms for the molecule represented by 'CCCOC(=O)c1cccc(NC2=C(Cl)C(=O)N(c3ccc(Br)cc3)C2=O)c1'.
|
["GHS02", "GHS05", "GHS06", "GHS08", "GHS09"]
|
GHS_Pictogram_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCCOC(=O)c1cccc(NC2=C(Cl)C(=O)N(c3ccc(Br)cc3)C2=O)c1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Generate the IUPAC nomenclature for the chemical with structure 'O=C(Oc1ccccc1Cl)C(F)(F)C(F)(F)C(F)(F)F'.
|
(2-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
|
IUPAC_Name_Generation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C(Oc1ccccc1Cl)C(F)(F)C(F)(F)C(F)(F)F",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the molar mass of the substance with SMILES 'COc1nc(N)nc2n[nH]c(Br)c12'?
|
244.05
|
Molecular_Weight_Calculation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": 244.05199999999996,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1nc(N)nc2n[nH]c(Br)c12",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Reactivity_Prediction for the molecule with SMILES 'COc1cc(Br)ccc1C(=O)NN=Cc1cccs1'.
|
{"charges": {"C": [{"atom_idx": 0, "charge": 0.078}, {"atom_idx": 2, "charge": 0.132}, {"atom_idx": 8, "charge": 0.083}, {"atom_idx": 9, "charge": 0.275}, {"atom_idx": 13, "charge": 0.065}, {"atom_idx": 16, "charge": -0.051}], "O": [{"atom_idx": 1, "charge": -0.496}, {"atom_idx": 10, "charge": -0.267}], "Br": [{"atom_idx": 5, "charge": -0.051}], "N": [{"atom_idx": 11, "charge": -0.243}, {"atom_idx": 12, "charge": -0.18}], "S": [{"atom_idx": 18, "charge": -0.143}]}, "dipole": 3.38, "steric_hindrance": 2.63}
|
Reactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1cc(Br)ccc1C(=O)NN=Cc1cccs1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the correct IUPAC systematic name for 'FC(F)(F)C(F)(F)C(Cl)Cl'?
|
3,3-dichloro-1,1,1,2,2-pentafluoropropane
|
IUPAC_Name_Generation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "FC(F)(F)C(F)(F)C(Cl)Cl",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the synthetic accessibility of the chemical structure 'C1=CC2(CC=C1C1=CCC3(C=C1)SCCS3)SCCS2'.
|
{'sa_score': 7.95, 'calculation_method': 'heuristic', 'confidence_score': 'medium'}
|
Synthetic_Accessibility
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "C1=CC2(CC=C1C1=CCC3(C=C1)SCCS3)SCCS2",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
How many hydrogen bond donors and acceptors are in the molecule with SMILES 'O=[N+]([O-])C(CO)(CO)CO'?
|
{"donors": 3, "acceptors": 5}
|
Hydrogen_Bond_Properties
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=[N+]([O-])C(CO)(CO)CO",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What safety pictograms should accompany the chemical 'COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4C(C)C)c(C(F)(F)F)oc3c2)cc1OC'?
|
["GHS05", "GHS08", "GHS09"]
|
GHS_Pictogram_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4C(C)C)c(C(F)(F)F)oc3c2)cc1OC",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Generate the IUPAC nomenclature for the chemical with structure 'C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C)cc1'.
|
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-2-(4-bromo-2-methylphenoxy)acetamide
|
IUPAC_Name_Generation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the bioactivity prediction for the compound represented by 'CC(=O)NC(c1nc2cc(C)c(C)cc2[nH]1)c1nc2cc(C)c(C)cc2[nH]1'?
|
{"predicted_classes": ["enzyme_inhibitor"], "class_scores": {"kinase_inhibitor": 0, "gpcr_ligand": 0, "enzyme_inhibitor": 1, "ion_channel_modulator": 0}, "bioactivity_likelihood": "High", "drug_like_properties": {"molecular_weight": 361.45, "logp": 3.9, "hbd": 3, "hba": 3}, "structural_complexity": "High"}
|
Bioactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CC(=O)NC(c1nc2cc(C)c(C)cc2[nH]1)c1nc2cc(C)c(C)cc2[nH]1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What are the GHS H-codes for the molecule with SMILES 'O=C(O)CNC(=O)C1CC1'?
|
["H314", "H301"]
|
GHS_Hazard_Statement_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C(O)CNC(=O)C1CC1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the stereochemistry analysis for the compound represented by 'CCc1[nH]nc2c1C(c1ccc(OC)cc1OC)C(C#N)=C(N)O2'?
|
{"chiral_centers": 1, "assigned_chiral_centers": 0, "unassigned_chiral_centers": 1, "chiral_center_details": [{"atom_index": 7, "configuration": "?"}], "stereogenic_double_bonds": 1, "max_stereoisomers": 2, "potentially_meso": false, "stereochemistry_complexity": "Medium"}
|
Stereochemistry_Analysis
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCc1[nH]nc2c1C(c1ccc(OC)cc1OC)C(C#N)=C(N)O2",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the molecule visualization for the compound represented by 'CCOC(=O)CNC(C)C'?
|
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</base64_image>
|
Molecule_Visualization
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCOC(=O)CNC(C)C",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the predicted LogP value for the molecule with SMILES 'O=C(O)CCP(=O)(O)O'?
|
-0.36
|
LogP_Calculation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": -0.36119999999999997,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C(O)CCP(=O)(O)O",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Identify the GHS hazard codes associated with the compound represented by 'CC(C)(C)c1cc[n+](COC[n+]2ccc(C=NO)cc2)cc1.[Cl-].[Cl-]'.
|
["H350"]
|
GHS_Hazard_Statement_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CC(C)(C)c1cc[n+](COC[n+]2ccc(C=NO)cc2)cc1.[Cl-].[Cl-]",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the appropriate GHS warning symbols for 'COC(=O)C1CC1(C)Br'.
|
["GHS05"]
|
GHS_Pictogram_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COC(=O)C1CC1(C)Br",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the functional group identification of the chemical structure '[H]N=C(N)SCC(C)C(N)=O'.
|
{"amine": 1, "amide": 1, "sulfide": 2}
|
Functional_Group_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "[H]N=C(N)SCC(C)C(N)=O",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Name the molecule 'CCCCOC(=O)CCS' according to IUPAC rules.
|
butyl 3-sulfanylpropanoate
|
IUPAC_Name_Generation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCCCOC(=O)CCS",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the synthetic accessibility for the compound represented by 'COc1ccc2ccc(=O)oc2c1I'?
|
{'sa_score': 8.75, 'calculation_method': 'heuristic', 'confidence_score': 'medium'}
|
Synthetic_Accessibility
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1ccc2ccc(=O)oc2c1I",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the synthetic accessibility of the chemical structure 'CCC=NNCC'.
|
{'sa_score': 9.8, 'calculation_method': 'heuristic', 'confidence_score': 'medium'}
|
Synthetic_Accessibility
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCC=NNCC",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Functional_Group_Identification for the molecule with SMILES 'CCN(CC)C(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl'.
|
{"ether": 2, "amide": 2, "halogen": 1, "phenyl": 2}
|
Functional_Group_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCN(CC)C(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Give the IUPAC-compliant name for the molecule 'COc1c2occc2c(S(=O)(=O)Cl)c2ccc(=O)oc12'.
|
9-methoxy-7-oxofuro[3,2-g]chromene-4-sulfonyl chloride
|
IUPAC_Name_Generation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1c2occc2c(S(=O)(=O)Cl)c2ccc(=O)oc12",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the solubility prediction for the compound represented by 'CC(C)(C)c1ccc(C(=O)Nc2ccc(I)cc2)cc1'?
|
{"log_s": -4.31, "solubility_mg_ml": 0.0, "solubility_category": "Poorly soluble", "contributing_factors": {"molecular_weight": 379.241, "logp": 4.84, "oh_groups": 0, "nh_groups": 1, "cooh_groups": 0, "aromatic_rings": 2}}
|
Solubility_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccc(I)cc2)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Give the IUPAC-compliant name for the molecule 'CCOc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccccc3F)cc2c1'.
|
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
|
IUPAC_Name_Generation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCOc1ccc2[nH]c(=O)c(CN(CCO)S(=O)(=O)c3ccccc3F)cc2c1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
List all appropriate GHS hazard pictograms for the molecule represented by 'COCCNC(=O)COc1ccc(Br)cc1C(C)(C)C'.
|
["GHS06", "GHS08"]
|
GHS_Pictogram_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COCCNC(=O)COc1ccc(Br)cc1C(C)(C)C",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What safety pictograms should accompany the chemical 'CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)cc1'?
|
["GHS02", "GHS05", "GHS06", "GHS08"]
|
GHS_Pictogram_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Solubility_Prediction for the molecule with SMILES 'O=C1NC(=O)C(CCBr)N1'.
|
{"log_s": 0.54, "solubility_mg_ml": 0.7179, "solubility_category": "Slightly soluble", "contributing_factors": {"molecular_weight": 207.02700000000002, "logp": -0.02, "oh_groups": 0, "nh_groups": 2, "cooh_groups": 0, "aromatic_rings": 0}}
|
Solubility_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C1NC(=O)C(CCBr)N1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the drug likeness assessment of the chemical structure 'O=c1occn1P(=O)(n1ccoc1=O)n1ccoc1=O'.
|
{"molecular_weight": 299.14, "logp": 0.0, "hydrogen_bond_donors": 0, "hydrogen_bond_acceptors": 10, "rotatable_bonds": 3, "topological_polar_surface_area": 122.49, "lipinski_violations": [], "violation_count": 0, "drug_like": true, "assessment": "Drug-like"}
|
Drug_Likeness_Assessment
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=c1occn1P(=O)(n1ccoc1=O)n1ccoc1=O",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Synthetic_Accessibility for the molecule with SMILES 'O=C1C=C2CCCC2CC1'.
|
{'sa_score': 8.95, 'calculation_method': 'heuristic', 'confidence_score': 'medium'}
|
Synthetic_Accessibility
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C1C=C2CCCC2CC1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Solubility_Prediction for the molecule with SMILES 'O=[N+]([O-])c1cnc(S(=O)(=O)c2ccc(Cl)cc2)s1'.
|
{"log_s": -2.72, "solubility_mg_ml": 0.0006, "solubility_category": "Poorly soluble", "contributing_factors": {"molecular_weight": 304.736, "logp": 2.54, "oh_groups": 0, "nh_groups": 0, "cooh_groups": 0, "aromatic_rings": 2}}
|
Solubility_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=[N+]([O-])c1cnc(S(=O)(=O)c2ccc(Cl)cc2)s1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the functional group identification of the chemical structure 'Cn1cc(N)cc1C(=O)NCCC(N)=O'.
|
{"amine": 1, "amide": 2}
|
Functional_Group_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "Cn1cc(N)cc1C(=O)NCCC(N)=O",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Bioactivity_Prediction for the molecule with SMILES 'CC1CCC(O)C(=O)N1'.
|
{"predicted_classes": ["enzyme_inhibitor"], "class_scores": {"kinase_inhibitor": 0, "gpcr_ligand": 0, "enzyme_inhibitor": 1, "ion_channel_modulator": 0}, "bioactivity_likelihood": "Medium", "drug_like_properties": {"molecular_weight": 129.16, "logp": -0.35, "hbd": 2, "hba": 2}, "structural_complexity": "Low"}
|
Bioactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CC1CCC(O)C(=O)N1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the drug likeness assessment of the chemical structure 'CCCc1nc2sc3c(SCC(=O)Nc4ccc(Cl)c(Cl)c4)ncnc3c2c2c1CCCC2'.
|
{"molecular_weight": 517.51, "logp": 7.11, "hydrogen_bond_donors": 1, "hydrogen_bond_acceptors": 6, "rotatable_bonds": 6, "topological_polar_surface_area": 67.77, "lipinski_violations": ["MW>500", "LogP>5"], "violation_count": 2, "drug_like": false, "assessment": "Not drug-like"}
|
Drug_Likeness_Assessment
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCCc1nc2sc3c(SCC(=O)Nc4ccc(Cl)c(Cl)c4)ncnc3c2c2c1CCCC2",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Identify the number of H-bond donors and acceptors in the compound 'O=C(CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)Nc1ccc(Br)cc1'.
|
{"donors": 1, "acceptors": 8}
|
Hydrogen_Bond_Properties
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C(CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)Nc1ccc(Br)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What are the GHS H-codes for the molecule with SMILES 'Cn1cc(N)cc1C(=O)NCCC(N)=O'?
|
["H301", "H350"]
|
GHS_Hazard_Statement_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "Cn1cc(N)cc1C(=O)NCCC(N)=O",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the functional group identification for the compound represented by 'CCCOC(=O)c1cccc(NC2=C(Cl)C(=O)N(c3ccc(Br)cc3)C2=O)c1'?
|
{"ester": 1, "ether": 1, "amine": 1, "amide": 2, "halogen": 2, "phenyl": 2}
|
Functional_Group_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCCOC(=O)c1cccc(NC2=C(Cl)C(=O)N(c3ccc(Br)cc3)C2=O)c1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What are the GHS H-codes for the molecule with SMILES 'CC(=O)NC(C)(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)O'?
|
["H314", "H301", "H350"]
|
GHS_Hazard_Statement_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CC(=O)NC(C)(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)O",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the molecular weight (in g/mol) of the chemical with structure 'O=C(CSc1nnc(-c2ccc(Cl)s2)o1)N1CCOCC1'.
|
345.83
|
Molecular_Weight_Calculation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": 345.83300000000014,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C(CSc1nnc(-c2ccc(Cl)s2)o1)N1CCOCC1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Identify the number of H-bond donors and acceptors in the compound 'C1=CC2(CC=C1C1=CCC3(C=C1)SCCS3)SCCS2'.
|
{"donors": 0, "acceptors": 4}
|
Hydrogen_Bond_Properties
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "C1=CC2(CC=C1C1=CCC3(C=C1)SCCS3)SCCS2",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the appropriate GHS warning symbols for 'CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OCC)c3)c(=O)n2C1c1ccc(F)cc1'.
|
["GHS02", "GHS05", "GHS08"]
|
GHS_Pictogram_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OCC)c3)c(=O)n2C1c1ccc(F)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Calculate the hydrogen bonding capacity (donors and acceptors) of the molecule 'C=C(C)Cc1cnc(SCc2ccccc2)[nH]c1=O'.
|
{"donors": 1, "acceptors": 3}
|
Hydrogen_Bond_Properties
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "C=C(C)Cc1cnc(SCc2ccccc2)[nH]c1=O",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
How many hydrogen bond donors and acceptors are in the molecule with SMILES 'COc1c([NH3+])ccc2c1Cc1ccccc1-2.[Cl-]'?
|
{"donors": 1, "acceptors": 1}
|
Hydrogen_Bond_Properties
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1c([NH3+])ccc2c1Cc1ccccc1-2.[Cl-]",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the solubility prediction for the compound represented by 'C1=NCCCCCC1'?
|
{"log_s": -0.12, "solubility_mg_ml": 0.0839, "solubility_category": "Poorly soluble", "contributing_factors": {"molecular_weight": 111.188, "logp": 2.02, "oh_groups": 0, "nh_groups": 0, "cooh_groups": 0, "aromatic_rings": 0}}
|
Solubility_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "C1=NCCCCCC1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Reactivity_Prediction for the molecule with SMILES 'CCC1CC(C(C)=O)C1'.
|
{"charges": {"C": [{"atom_idx": 0, "charge": -0.065}, {"atom_idx": 1, "charge": -0.053}, {"atom_idx": 5, "charge": 0.132}], "O": [{"atom_idx": 7, "charge": -0.3}]}, "dipole": 1.26, "steric_hindrance": 3.33}
|
Reactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCC1CC(C(C)=O)C1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the reactivity prediction for the compound represented by 'COC(=O)C(F)(F)[N+](=O)[O-]'?
|
{"charges": {"C": [{"atom_idx": 0, "charge": 0.081}, {"atom_idx": 2, "charge": 0.459}, {"atom_idx": 4, "charge": 0.613}], "O": [{"atom_idx": 1, "charge": -0.459}, {"atom_idx": 3, "charge": -0.236}, {"atom_idx": 8, "charge": -0.259}, {"atom_idx": 9, "charge": -0.259}], "F": [{"atom_idx": 5, "charge": -0.125}, {"atom_idx": 6, "charge": -0.125}], "N": [{"atom_idx": 7, "charge": 0.108}]}, "dipole": 1.55, "steric_hindrance": 3.0}
|
Reactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COC(=O)C(F)(F)[N+](=O)[O-]",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Synthetic_Accessibility for the molecule with SMILES 'O=C(Nc1ccc(S(=O)(=O)[O-])cc1)c1ccc(NC2=C(Cl)C(=O)N(c3ccccc3F)C2=O)cc1'.
|
{'sa_score': 7.5, 'calculation_method': 'heuristic', 'confidence_score': 'medium'}
|
Synthetic_Accessibility
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C(Nc1ccc(S(=O)(=O)[O-])cc1)c1ccc(NC2=C(Cl)C(=O)N(c3ccccc3F)C2=O)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the reactivity prediction for the compound represented by 'O=C(N=c1sc2ccccc2s1)N=c1sc2ccccc2s1'?
|
{"charges": {"O": [{"atom_idx": 0, "charge": -0.244}], "C": [{"atom_idx": 1, "charge": 0.371}, {"atom_idx": 3, "charge": 0.177}, {"atom_idx": 7, "charge": -0.061}, {"atom_idx": 8, "charge": -0.061}, {"atom_idx": 13, "charge": 0.177}, {"atom_idx": 17, "charge": -0.061}, {"atom_idx": 18, "charge": -0.061}], "N": [{"atom_idx": 2, "charge": -0.17}, {"atom_idx": 12, "charge": -0.17}], "S": [{"atom_idx": 4, "charge": -0.104}, {"atom_idx": 11, "charge": -0.104}, {"atom_idx": 14, "charge": -0.104}, {"atom_idx": 21, "charge": -0.104}]}, "dipole": 3.6, "steric_hindrance": 3.18}
|
Reactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C(N=c1sc2ccccc2s1)N=c1sc2ccccc2s1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Reactivity_Prediction for the molecule with SMILES 'O=C(O)C1CCC(=NO)C1'.
|
{"charges": {"O": [{"atom_idx": 0, "charge": -0.252}, {"atom_idx": 2, "charge": -0.481}, {"atom_idx": 8, "charge": -0.411}], "C": [{"atom_idx": 1, "charge": 0.306}, {"atom_idx": 3, "charge": 0.062}, {"atom_idx": 6, "charge": 0.058}], "N": [{"atom_idx": 7, "charge": -0.099}]}, "dipole": 1.43, "steric_hindrance": 3.0}
|
Reactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C(O)C1CCC(=NO)C1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Calculate the hydrogen bonding capacity (donors and acceptors) of the molecule 'CN1CC2CCC(C1)C2=O'.
|
{"donors": 0, "acceptors": 2}
|
Hydrogen_Bond_Properties
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CN1CC2CCC(C1)C2=O",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the appropriate GHS warning symbols for 'Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2)cc1Br'.
|
["GHS01", "GHS03", "GHS08", "GHS09"]
|
GHS_Pictogram_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2)cc1Br",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
How many hydrogen bond donors and acceptors are in the molecule with SMILES 'O=S1(=O)CCN(C2CCN(Cc3ccccc3)CC2)CC1'?
|
{"donors": 0, "acceptors": 4}
|
Hydrogen_Bond_Properties
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=S1(=O)CCN(C2CCN(Cc3ccccc3)CC2)CC1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Functional_Group_Identification for the molecule with SMILES 'CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C2c1ccccc1C(=O)O'.
|
{"alcohol": 1, "carboxylic_acid": 1, "ester": 2, "ether": 3, "phenyl": 3}
|
Functional_Group_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C2c1ccccc1C(=O)O",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the molar mass of the substance with SMILES 'Nc1cc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)cc(Oc2ccccc2)c1'?
|
522.55
|
Molecular_Weight_Calculation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": 522.5520000000004,
"quality_score": 0,
"reactivity": null,
"smiles": "Nc1cc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)cc(Oc2ccccc2)c1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the bioactivity prediction for the compound represented by 'COc1ccccc1N1CCN(C(c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1'?
|
{"predicted_classes": ["gpcr_ligand"], "class_scores": {"kinase_inhibitor": 1, "gpcr_ligand": 2, "enzyme_inhibitor": 0, "ion_channel_modulator": 0}, "bioactivity_likelihood": "High", "drug_like_properties": {"molecular_weight": 527.67, "logp": 4.56, "hbd": 1, "hba": 8}, "structural_complexity": "High"}
|
Bioactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1ccccc1N1CCN(C(c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the synthetic accessibility for the compound represented by 'CSC(C)C(=O)O'?
|
{'sa_score': 9.5, 'calculation_method': 'heuristic', 'confidence_score': 'medium'}
|
Synthetic_Accessibility
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CSC(C)C(=O)O",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the drug likeness assessment for the compound represented by 'O=[N+]([O-])c1cc(S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)ccc1[O-]'?
|
{"molecular_weight": 338.25, "logp": 0.48, "hydrogen_bond_donors": 0, "hydrogen_bond_acceptors": 8, "rotatable_bonds": 4, "topological_polar_surface_area": 166.54, "lipinski_violations": [], "violation_count": 0, "drug_like": false, "assessment": "Not drug-like"}
|
Drug_Likeness_Assessment
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=[N+]([O-])c1cc(S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)ccc1[O-]",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What GHS hazard pictograms are associated with the chemical structure 'CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OCC)c3)c(=O)n2C1c1ccc(F)cc1'?
|
["GHS02", "GHS05", "GHS08"]
|
GHS_Pictogram_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OCC)c3)c(=O)n2C1c1ccc(F)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the molecular weight (in g/mol) of the chemical with structure '[H]N=C(CCC#N)OC'.
|
112.13
|
Molecular_Weight_Calculation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": 112.13199999999999,
"quality_score": 0,
"reactivity": null,
"smiles": "[H]N=C(CCC#N)OC",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Molecule_Visualization for the molecule with SMILES 'O=C1NC(=O)C(CCBr)N1'.
|
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</base64_image>
|
Molecule_Visualization
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C1NC(=O)C(CCBr)N1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Functional_Group_Identification for the molecule with SMILES 'O=C1NC(=O)C(CCBr)N1'.
|
{"amide": 1, "halogen": 1}
|
Functional_Group_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C1NC(=O)C(CCBr)N1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the IUPAC name for the molecule with SMILES 'O=C(CCn1nnc2ccccc2c1=O)NC(C(=O)[O-])c1ccccc1'?
|
(2S)-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-2-phenylacetate
|
IUPAC_Name_Generation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C(CCn1nnc2ccccc2c1=O)NC(C(=O)[O-])c1ccccc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Reactivity_Prediction for the molecule with SMILES 'Nc1cccc2c1CC=CC2'.
|
{"charges": {"N": [{"atom_idx": 0, "charge": -0.398}], "C": [{"atom_idx": 3, "charge": -0.06}, {"atom_idx": 4, "charge": -0.058}, {"atom_idx": 8, "charge": -0.084}, {"atom_idx": 9, "charge": -0.084}]}, "dipole": 1.45, "steric_hindrance": 2.73}
|
Reactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "Nc1cccc2c1CC=CC2",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Calculate the hydrogen bonding capacity (donors and acceptors) of the molecule 'O=C(Cc1csc(NC(=O)CN(C(=O)c2ccc(F)cc2)C2CC2)n1)NCc1ccccn1'.
|
{"donors": 2, "acceptors": 6}
|
Hydrogen_Bond_Properties
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=C(Cc1csc(NC(=O)CN(C(=O)c2ccc(F)cc2)C2CC2)n1)NCc1ccccn1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the bioactivity prediction of the chemical structure 'CC(C)(C)c1cc(Cc2ccc(S(C)(=O)=O)cc2)c(O)c(C(C)(C)C)c1'.
|
{"predicted_classes": ["gpcr_ligand"], "class_scores": {"kinase_inhibitor": 0, "gpcr_ligand": 1, "enzyme_inhibitor": 0, "ion_channel_modulator": 0}, "bioactivity_likelihood": "High", "drug_like_properties": {"molecular_weight": 374.55, "logp": 4.98, "hbd": 1, "hba": 3}, "structural_complexity": "Medium"}
|
Bioactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CC(C)(C)c1cc(Cc2ccc(S(C)(=O)=O)cc2)c(O)c(C(C)(C)C)c1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Calculate the hydrogen bonding capacity (donors and acceptors) of the molecule 'CCC(=O)Nc1sc(C(=O)Nc2ccc(C)cc2)c(C)c1C(=O)OC'.
|
{"donors": 2, "acceptors": 5}
|
Hydrogen_Bond_Properties
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CCC(=O)Nc1sc(C(=O)Nc2ccc(C)cc2)c(C)c1C(=O)OC",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the molecular weight (in g/mol) of the chemical with structure 'COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4C(C)C)c(C(F)(F)F)oc3c2)cc1OC'.
|
528.48
|
Molecular_Weight_Calculation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": 528.4790000000003,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccccc4C(C)C)c(C(F)(F)F)oc3c2)cc1OC",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the reactivity prediction of the chemical structure 'C=CCCCCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1'.
|
{"charges": {"C": [{"atom_idx": 0, "charge": -0.103}, {"atom_idx": 1, "charge": -0.092}, {"atom_idx": 4, "charge": -0.053}, {"atom_idx": 5, "charge": -0.053}, {"atom_idx": 6, "charge": -0.053}, {"atom_idx": 7, "charge": -0.053}, {"atom_idx": 8, "charge": -0.053}, {"atom_idx": 9, "charge": -0.053}, {"atom_idx": 10, "charge": -0.053}, {"atom_idx": 11, "charge": -0.053}, {"atom_idx": 12, "charge": -0.053}, {"atom_idx": 15, "charge": 0.079}, {"atom_idx": 17, "charge": 0.102}, {"atom_idx": 18, "charge": 0.092}, {"atom_idx": 20, "charge": 0.102}, {"atom_idx": 21, "charge": 0.092}, {"atom_idx": 23, "charge": 0.104}, {"atom_idx": 25, "charge": -0.053}, {"atom_idx": 26, "charge": -0.062}, {"atom_idx": 27, "charge": -0.062}, {"atom_idx": 28, "charge": -0.062}, {"atom_idx": 29, "charge": -0.053}], "N": [{"atom_idx": 16, "charge": -0.316}], "O": [{"atom_idx": 19, "charge": -0.391}, {"atom_idx": 22, "charge": -0.391}]}, "dipole": 4.18, "steric_hindrance": 0.67}
|
Reactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "C=CCCCCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the molecule visualization of the chemical structure 'OC(N1CC1)C(Cl)(Cl)Cl'.
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</base64_image>
|
Molecule_Visualization
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "OC(N1CC1)C(Cl)(Cl)Cl",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Give the IUPAC-compliant name for the molecule 'CC(=O)c1cc(C)ccn1'.
|
1-(4-methylpyridin-2-yl)ethanone
|
IUPAC_Name_Generation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CC(=O)c1cc(C)ccn1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
How many hydrogen bond donors and acceptors are in the molecule with SMILES 'COCCOP(C)(=O)F'?
|
{"donors": 0, "acceptors": 3}
|
Hydrogen_Bond_Properties
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COCCOP(C)(=O)F",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Functional_Group_Identification for the molecule with SMILES 'COc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2cccc(F)c2)cc1'.
|
{"alcohol": 1, "ketone": 1, "ether": 1, "amide": 1, "sulfide": 2, "halogen": 1, "phenyl": 3}
|
Functional_Group_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2cccc(F)c2)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the solubility prediction for the compound represented by 'C=CCCCCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1'?
|
{"log_s": -4.51, "solubility_mg_ml": 0.0, "solubility_category": "Poorly soluble", "contributing_factors": {"molecular_weight": 418.68600000000015, "logp": 6.25, "oh_groups": 2, "nh_groups": 0, "cooh_groups": 0, "aromatic_rings": 1}}
|
Solubility_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "C=CCCCCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Drug_Likeness_Assessment for the molecule with SMILES 'CC1=CC=CC=C(C)O1'.
|
{"molecular_weight": 122.17, "logp": 2.38, "hydrogen_bond_donors": 0, "hydrogen_bond_acceptors": 1, "rotatable_bonds": 0, "topological_polar_surface_area": 9.23, "lipinski_violations": [], "violation_count": 0, "drug_like": true, "assessment": "Drug-like"}
|
Drug_Likeness_Assessment
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CC1=CC=CC=C(C)O1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the drug likeness assessment of the chemical structure 'COc1ccc(C=CC(=O)NC2CCCCC2C)cc1OC'.
|
{"molecular_weight": 303.4, "logp": 3.41, "hydrogen_bond_donors": 1, "hydrogen_bond_acceptors": 3, "rotatable_bonds": 5, "topological_polar_surface_area": 47.56, "lipinski_violations": [], "violation_count": 0, "drug_like": true, "assessment": "Drug-like"}
|
Drug_Likeness_Assessment
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1ccc(C=CC(=O)NC2CCCCC2C)cc1OC",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
What is the drug likeness assessment for the compound represented by 'COc1ccc(CC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1'?
|
{"molecular_weight": 275.26, "logp": 0.25, "hydrogen_bond_donors": 3, "hydrogen_bond_acceptors": 4, "rotatable_bonds": 4, "topological_polar_surface_area": 104.05, "lipinski_violations": [], "violation_count": 0, "drug_like": true, "assessment": "Drug-like"}
|
Drug_Likeness_Assessment
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1ccc(CC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the reactivity prediction of the chemical structure 'COc1ccccc1C1C2CCCC=C2c2c(nsc2N)C1(C#N)C#N'.
|
{"charges": {"C": [{"atom_idx": 0, "charge": 0.078}, {"atom_idx": 2, "charge": 0.122}, {"atom_idx": 4, "charge": -0.059}, {"atom_idx": 5, "charge": -0.062}, {"atom_idx": 6, "charge": -0.055}, {"atom_idx": 13, "charge": -0.08}, {"atom_idx": 16, "charge": 0.099}, {"atom_idx": 19, "charge": 0.114}, {"atom_idx": 21, "charge": 0.194}, {"atom_idx": 22, "charge": 0.092}, {"atom_idx": 24, "charge": 0.092}], "O": [{"atom_idx": 1, "charge": -0.496}], "N": [{"atom_idx": 17, "charge": -0.192}, {"atom_idx": 20, "charge": -0.389}, {"atom_idx": 23, "charge": -0.196}, {"atom_idx": 25, "charge": -0.196}]}, "dipole": 3.62, "steric_hindrance": 3.46}
|
Reactivity_Prediction
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "COc1ccccc1C1C2CCCC=C2c2c(nsc2N)C1(C#N)C#N",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Provide information about Drug_Likeness_Assessment for the molecule with SMILES 'Cc1nc2c(s1)CCc1ccccc1C2=C1CCN(C)CC1'.
|
{"molecular_weight": 310.47, "logp": 4.08, "hydrogen_bond_donors": 0, "hydrogen_bond_acceptors": 3, "rotatable_bonds": 0, "topological_polar_surface_area": 16.13, "lipinski_violations": [], "violation_count": 0, "drug_like": true, "assessment": "Drug-like"}
|
Drug_Likeness_Assessment
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "Cc1nc2c(s1)CCc1ccccc1C2=C1CCN(C)CC1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Calculate the exact molecular mass for the molecule represented by 'COC(=O)c1c(NC(=O)C(=O)NNC2=CCCCCC2)sc2c1CCCC2'.
|
391.49
|
Molecular_Weight_Calculation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": 391.4930000000002,
"quality_score": 0,
"reactivity": null,
"smiles": "COC(=O)c1c(NC(=O)C(=O)NNC2=CCCCCC2)sc2c1CCCC2",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the molecular weight (in g/mol) of the chemical with structure 'C=CCNC(=O)C1CCN(S(C)(=O)=O)CC1'.
|
246.33
|
Molecular_Weight_Calculation
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": 246.3319999999999,
"quality_score": 0,
"reactivity": null,
"smiles": "C=CCNC(=O)C1CCN(S(C)(=O)=O)CC1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
Determine the drug likeness assessment of the chemical structure 'CC1(C(Cl)(Cl)Cl)CO1'.
|
{"molecular_weight": 175.44, "logp": 2.15, "hydrogen_bond_donors": 0, "hydrogen_bond_acceptors": 1, "rotatable_bonds": 0, "topological_polar_surface_area": 12.53, "lipinski_violations": [], "violation_count": 0, "drug_like": true, "assessment": "Drug-like"}
|
Drug_Likeness_Assessment
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "CC1(C(Cl)(Cl)Cl)CO1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
List all GHS hazard statements (H-codes) that apply to the chemical 'O=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1'.
|
["H314", "H350"]
|
GHS_Hazard_Statement_Identification
|
{
"bioactivity": null,
"chiral_centers": null,
"difficulty": "unknown",
"drug_likeness": null,
"functional_groups": null,
"ghs_hazards": null,
"ghs_pictograms": null,
"hba": null,
"hbd": null,
"iupac_name": null,
"logp": null,
"molecular_weight": null,
"quality_score": 0,
"reactivity": null,
"smiles": "O=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1",
"solubility": null,
"stereoisomers": null,
"synthetic_accessibility": null,
"template_id": "",
"verification_confidence": 0
}
|
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