{
    "sklearn": {
        "columns": [
            "CAS",
            "MW",
            "SMILES",
            "CID",
            "CanonicalSMILES",
            "IsomericSMILES",
            "InChI",
            "InChIKey",
            "Cor1-C420 Depletion 24 h (%)",
            "Cor1-C420 Dimer (%)",
            "Cor1-C420 Kmax (1/mM/min)",
            "DPRA Cysteine depletion (%)",
            "DPRA Lysine depletion (%)",
            "KeratinoSens EC1.5 (uM)",
            "KeratinoSens EC3 (uM)",
            "KeratinoSens IC50 (uM)",
            "KeratinoSens Imax",
            "LLNA EC3 (%)",
            "hCLAT CV75 (ug/mL)",
            "hCLAT Call",
            "hCLAT EC150 (ug/mL)",
            "hCLAT EC200 (ug/mL)",
            "hCLAT MIT (ug/mL)",
            "kDPRA Log rate (1/s/M)",
            "Cor1-C420 Adduct (M+H)",
            "kDPRA Call",
            "OPERA Boiling point (\u00b0C)",
            "OPERA Henry constant (atm/m3)",
            "OPERA Log D at pH 5.5",
            "OPERA Log D at pH 7.4",
            "OPERA Melting point (\u00b0C)",
            "OPERA Octanol-air partition coefficient Log Koa",
            "OPERA Octanol-water partition coefficient LogP",
            "OPERA Vapour pressure (mm Hg)",
            "OPERA Water solubility (mol/L)",
            "OPERA pKaa",
            "OPERA pKab",
            "TIMES Log Vapour pressure (Pa)",
            "Vapour pressure (Pa)",
            "cLogP",
            "LLNA Log EC3 (%)",
            "KeratinoSens Log EC1.5 (uM)",
            "KeratinoSens Log IC50 (uM)"
        ],
        "environment": [
            "scikit-learn=1.2.2"
        ],
        "example_input": {
            "CAS": [
                "696-71-9",
                "94-02-0",
                "15128-82-2"
            ],
            "CID": [
                12766.0,
                7170.0,
                27057.0
            ],
            "CanonicalSMILES": [
                {
                    "canonical": "OC1CCCCCCC1",
                    "original": "C1CCCC(CCC1)O"
                },
                {
                    "canonical": "CCOC(=O)CC(=O)c1ccccc1",
                    "original": "CCOC(=O)CC(=O)C1=CC=CC=C1"
                },
                {
                    "canonical": "O=[N+]([O-])c1ncccc1O",
                    "original": "C1=CC(=C(N=C1)[N+](=O)[O-])O"
                }
            ],
            "Cor1-C420 Adduct (M+H)": [
                "no Adduct",
                "no Adduct",
                "no Adduct"
            ],
            "Cor1-C420 Depletion 24 h (%)": [
                1.0,
                1.0,
                1.0
            ],
            "Cor1-C420 Dimer (%)": [
                2.0,
                5.0,
                4.0
            ],
            "Cor1-C420 Kmax (1/mM/min)": [
                6.979399898264935e-06,
                6.979399898264935e-06,
                6.979399898264935e-06
            ],
            "DPRA Cysteine depletion (%)": [
                NaN,
                11.2,
                NaN
            ],
            "DPRA Lysine depletion (%)": [
                NaN,
                0.9,
                NaN
            ],
            "InChI": [
                "InChI=1S/C8H16O/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2",
                "InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3",
                "InChI=1S/C5H4N2O3/c8-4-2-1-3-6-5(4)7(9)10/h1-3,8H"
            ],
            "InChIKey": [
                "FHADSMKORVFYOS-UHFFFAOYSA-N",
                "GKKZMYDNDDMXSE-UHFFFAOYSA-N",
                "QBPDSKPWYWIHGA-UHFFFAOYSA-N"
            ],
            "IsomericSMILES": [
                {
                    "canonical": "OC1CCCCCCC1",
                    "original": "C1CCCC(CCC1)O"
                },
                {
                    "canonical": "CCOC(=O)CC(=O)c1ccccc1",
                    "original": "CCOC(=O)CC(=O)C1=CC=CC=C1"
                },
                {
                    "canonical": "O=[N+]([O-])c1ncccc1O",
                    "original": "C1=CC(=C(N=C1)[N+](=O)[O-])O"
                }
            ],
            "KeratinoSens EC1.5 (uM)": [
                249.6822169,
                62.9764329,
                4000.0
            ],
            "KeratinoSens EC3 (uM)": [
                4000.0,
                689.0,
                4000.0
            ],
            "KeratinoSens IC50 (uM)": [
                4000.0,
                4000.0,
                4000.0
            ],
            "KeratinoSens Imax": [
                2.830997136,
                3.299878249,
                1.036847118
            ],
            "KeratinoSens Log EC1.5 (uM)": [
                2.3973876117256947,
                1.7991780577657597,
                3.6020599913279625
            ],
            "KeratinoSens Log IC50 (uM)": [
                3.6020599913279625,
                3.6020599913279625,
                3.6020599913279625
            ],
            "LLNA EC3 (%)": [
                100.0,
                100.0,
                100.0
            ],
            "LLNA Log EC3 (%)": [
                2.0,
                2.0,
                2.0
            ],
            "MW": [
                128.21,
                192.21,
                140.1
            ],
            "OPERA Boiling point (\u00b0C)": [
                186.863,
                276.068,
                323.069
            ],
            "OPERA Henry constant (atm/m3)": [
                7.84426e-06,
                5.86618e-07,
                9.47507e-08
            ],
            "OPERA Log D at pH 5.5": [
                2.36,
                1.87,
                -0.01
            ],
            "OPERA Log D at pH 7.4": [
                2.36,
                1.87,
                -1.69
            ],
            "OPERA Melting point (\u00b0C)": [
                25.1423,
                49.3271,
                128.292
            ],
            "OPERA Octanol-air partition coefficient Log Koa": [
                6.08747,
                6.56126,
                6.36287
            ],
            "OPERA Octanol-water partition coefficient LogP": [
                2.3597,
                1.86704,
                0.398541
            ],
            "OPERA Vapour pressure (mm Hg)": [
                0.0839894,
                0.000406705,
                0.00472604
            ],
            "OPERA Water solubility (mol/L)": [
                0.0510404,
                0.01476,
                0.0416421
            ],
            "OPERA pKaa": [
                10.68,
                NaN,
                5.31
            ],
            "OPERA pKab": [
                NaN,
                NaN,
                NaN
            ],
            "SMILES": [
                {
                    "canonical": "OC1CCCCCCC1",
                    "original": "OC1CCCCCCC1"
                },
                {
                    "canonical": "CCOC(=O)CC(=O)c1ccccc1",
                    "original": "CCOC(=O)CC(=O)c1ccccc1"
                },
                {
                    "canonical": "O=[N+]([O-])c1ncccc1O",
                    "original": "OC1=CC=CN=C1[N+]([O-])=O"
                }
            ],
            "TIMES Log Vapour pressure (Pa)": [
                0.8564932564458658,
                -0.2851674875666674,
                -0.9385475209128068
            ],
            "Vapour pressure (Pa)": [
                7.1861,
                0.5186,
                0.1152
            ],
            "cLogP": [
                2.285000000003492,
                1.206000000005588,
                0.5590000000020154
            ],
            "hCLAT CV75 (ug/mL)": [
                NaN,
                571.0951916,
                NaN
            ],
            "hCLAT Call": [
                NaN,
                0.0,
                NaN
            ],
            "hCLAT EC150 (ug/mL)": [
                NaN,
                NaN,
                NaN
            ],
            "hCLAT EC200 (ug/mL)": [
                NaN,
                NaN,
                NaN
            ],
            "hCLAT MIT (ug/mL)": [
                NaN,
                NaN,
                NaN
            ],
            "kDPRA Call": [
                null,
                null,
                null
            ],
            "kDPRA Log rate (1/s/M)": [
                NaN,
                NaN,
                NaN
            ]
        },
        "model": {
            "file": "MLR-model.pkl"
        },
        "model_format": "pickle",
        "task": "tabular-regression",
        "use_intelex": false
    }
}