{
  "schema": "sciq.route.v1",
  "generated": "2026-06-01",
  "molecule": {
    "name": "Aspirin",
    "cas": "50-78-2",
    "smiles": "CC(=O)Oc1ccccc1C(=O)O",
    "mw": 180.16
  },
  "client": "SciQ Demo",
  "scale_kg": 100.0,
  "contingency": 0.2,
  "reference": "",
  "confidence": 0.9637866980510184,
  "n_steps": 1,
  "rxn_synthesis_id": "6a1d4b487f6b9b3ec2b3da83",
  "routes_offered": [
    {
      "index": 0,
      "label": "Aldehyde to acid oxidation",
      "confidence": 0.964,
      "n_steps": 1,
      "selected": true
    }
  ],
  "stages": [
    {
      "number": 1,
      "name": "Stage-1",
      "product_name": "2-acetoxybenzoic acid",
      "product_mw": 180.16,
      "yield_assumed": 0.9,
      "yield_source": "rxn",
      "rclass": "Aldehyde to acid oxidation",
      "materials": [
        {
          "name": "2-acetoxybenzaldehyde",
          "cas": "5663-67-2",
          "mw": 164.16,
          "density": null,
          "role": "substrate",
          "costing_basis": "mass",
          "rxn_unit": "mmol",
          "rxn_quantity": 1.0,
          "h_value": 1.0,
          "quantity_kg": 109.34,
          "eq_assumed": false,
          "price_source_hint": "historical_quote",
          "rxn_action": "add",
          "remarks": "",
          "smiles": "CC(=O)Oc1ccccc1C=O"
        },
        {
          "name": "acetone",
          "cas": "67-64-1",
          "mw": 58.08,
          "density": 0.7845,
          "role": "solvent",
          "costing_basis": "volume",
          "rxn_unit": "ml",
          "rxn_quantity": 10.0,
          "h_value": 10.0,
          "quantity_kg": 941.4,
          "eq_assumed": false,
          "price_source_hint": "bulk_solvent",
          "rxn_action": "add",
          "remarks": "",
          "smiles": "CC(C)=O"
        },
        {
          "name": "Jones reagent",
          "cas": "",
          "mw": 256.15,
          "density": null,
          "role": "reagent",
          "costing_basis": "mass",
          "rxn_unit": "mmol",
          "rxn_quantity": 1.0,
          "h_value": 1.0,
          "quantity_kg": 170.62,
          "eq_assumed": false,
          "price_source_hint": "sigma_bld",
          "rxn_action": "add",
          "remarks": "dropwise",
          "smiles": "CC(C)=O.O=S(=O)(O)O.O=[Cr](=O)=O"
        },
        {
          "name": "isopropanol",
          "cas": "67-63-0",
          "mw": 60.1,
          "density": 0.785,
          "role": "solvent",
          "costing_basis": "volume",
          "rxn_unit": "ml",
          "rxn_quantity": 10.0,
          "h_value": 10.0,
          "quantity_kg": 942.0,
          "eq_assumed": false,
          "price_source_hint": "bulk_solvent",
          "rxn_action": "quench",
          "remarks": "",
          "smiles": "CC(C)O"
        },
        {
          "name": "water",
          "cas": "7732-18-5",
          "mw": 18.02,
          "density": 0.998,
          "role": "solvent",
          "costing_basis": "volume",
          "rxn_unit": "ml",
          "rxn_quantity": 10.0,
          "h_value": 10.0,
          "quantity_kg": 1197.6,
          "eq_assumed": false,
          "price_source_hint": "bulk_solvent",
          "rxn_action": "add",
          "remarks": "",
          "smiles": "O"
        },
        {
          "name": "ethyl acetate",
          "cas": "141-78-6",
          "mw": 88.11,
          "density": 0.895,
          "role": "solvent",
          "costing_basis": "volume",
          "rxn_unit": "ml",
          "rxn_quantity": 10.0,
          "h_value": 10.0,
          "quantity_kg": 1074.0,
          "eq_assumed": false,
          "price_source_hint": "bulk_solvent",
          "rxn_action": "extract",
          "remarks": "",
          "smiles": "CCOC(=O)C"
        },
        {
          "name": "water",
          "cas": "7732-18-5",
          "mw": 18.02,
          "density": 0.998,
          "role": "solvent",
          "costing_basis": "volume",
          "rxn_unit": "ml",
          "rxn_quantity": 10.0,
          "h_value": 10.0,
          "quantity_kg": 1197.6,
          "eq_assumed": false,
          "price_source_hint": "bulk_solvent",
          "rxn_action": "wash",
          "remarks": "",
          "smiles": "O"
        },
        {
          "name": "brine",
          "cas": "",
          "mw": 76.46,
          "density": 1.2,
          "role": "general_chemical",
          "costing_basis": "volume",
          "rxn_unit": "ml",
          "rxn_quantity": 10.0,
          "h_value": 10.0,
          "quantity_kg": 1440.0,
          "eq_assumed": false,
          "price_source_hint": "sigma_bld",
          "rxn_action": "wash",
          "remarks": "",
          "smiles": "O.[Na+].[Cl-]"
        },
        {
          "name": "Na2SO4",
          "cas": "7757-82-6",
          "mw": 142.04,
          "density": null,
          "role": "general_chemical",
          "costing_basis": "mass",
          "rxn_unit": "",
          "rxn_quantity": null,
          "h_value": 1.0,
          "quantity_kg": 94.61,
          "eq_assumed": true,
          "price_source_hint": "sigma_bld",
          "rxn_action": "dry-solution",
          "remarks": "EQ_ASSUMED_1.0 \u2014 RXN gave no usable mmol",
          "smiles": "[O-]S(=O)(=O)[O-].[Na+].[Na+]"
        }
      ]
    }
  ],
  "audit_flags": [
    "DENSITY_MISSING: acetone (stage 1) \u2014 volume-costed, no density",
    "DENSITY_MISSING: isopropanol (stage 1) \u2014 volume-costed, no density",
    "DENSITY_MISSING: water (stage 1) \u2014 volume-costed, no density",
    "DENSITY_MISSING: ethyl acetate (stage 1) \u2014 volume-costed, no density",
    "DENSITY_MISSING: water (stage 1) \u2014 volume-costed, no density",
    "DENSITY_MISSING: brine (stage 1) \u2014 volume-costed, no density",
    "EQ_ASSUMED_1.0: Na2SO4 (stage 1) \u2014 RXN gave no equivalent"
  ],
  "mfg": {
    "inputs": {
      "fte": [
        [
          "Process R&D FTE",
          5,
          2.0,
          750
        ],
        [
          "Analytical R&D FTE",
          8,
          0.4,
          750
        ],
        [
          "PE Support",
          8,
          0.2,
          750
        ],
        [
          "PM Support",
          4,
          0.5,
          250
        ],
        [
          "Manufacturing R&D support",
          25,
          1.0,
          750
        ]
      ],
      "adders": [
        [
          "Capex",
          1000
        ],
        [
          "Effluent Treatment",
          1000
        ],
        [
          "Analytical Column cost",
          1000
        ],
        [
          "License and Approval",
          0
        ],
        [
          "5% on RM Interest",
          0
        ],
        [
          "Cleaning Solvent",
          0
        ],
        [
          "Shipment support cost",
          4000
        ]
      ],
      "overhead": 0.15,
      "margin": 0.15,
      "rm_cost_usd": 85000.0,
      "rm_is_sample": true,
      "qty_kg": 100.0
    },
    "result": {
      "manufacturing_cost": 30350.0,
      "rm_cost": 85000.0,
      "rm_is_sample": true,
      "cost_of_product": 115350.0,
      "overhead": 0.15,
      "margin": 0.15,
      "price_of_product": 164785.71,
      "adders_total": 7000,
      "total_price": 171785.71,
      "price_per_kg": 1717.86,
      "qty_kg": 100.0
    }
  }
}