{
 "about": "Formula weights for the units module's tests: the formula from RDKit for organics (PubChem's SMILES, CID and InChIKey recorded on the day) or hand-typed for inorganics and hydrates; the weight as an exact CIAAW 2021 sum in Python's decimal module. RDKit's MolWt is recorded beside each organic as the sender's figure a hand-off may carry; it is not the expected value.",
 "oracle": {
  "name": "CIAAW 2021 sum in Python decimal, formula from RDKit",
  "version": "Python 3.11.15; RDKit 2026.03.6",
  "script": "pipeline/lab-calculators/reference.py",
  "command": "python pipeline/lab-calculators/reference.py formulas"
 },
 "atomicWeights": {
  "table": "CIAAW 2021 (ciaaw.org, read 2026-10-06), conventional values for interval elements, abridged elsewhere",
  "values": {
   "H": "1.008",
   "Li": "6.94",
   "B": "10.81",
   "C": "12.011",
   "N": "14.007",
   "O": "15.999",
   "F": "18.998",
   "Na": "22.990",
   "Mg": "24.305",
   "Al": "26.982",
   "Si": "28.085",
   "P": "30.974",
   "S": "32.06",
   "Cl": "35.45",
   "K": "39.098",
   "Ca": "40.078",
   "Mn": "54.938",
   "Fe": "55.845",
   "Co": "58.933",
   "Ni": "58.693",
   "Cu": "63.546",
   "Zn": "65.38",
   "Se": "78.971",
   "Br": "79.904",
   "Rb": "85.468",
   "Sr": "87.62",
   "Mo": "95.95",
   "Ag": "107.87",
   "I": "126.90",
   "Cs": "132.91",
   "Ba": "137.33",
   "Pt": "195.08"
  }
 },
 "recordedOn": "2026-10-06",
 "count": 58,
 "cases": [
  {
   "id": "imatinib",
   "name": "imatinib",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 5291,
    "inchikey": "KTUFNOKKBVMGRW-UHFFFAOYSA-N",
    "formula": "C29H31N7O",
    "molecularWeightAsPublished": "493.6",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C29H31N7O",
    "smiles": "CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 493.615,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C29H31N7O",
    "formulaWeight": {
     "value": "493.615",
     "unit": "g/mol",
     "display2": "493.62",
     "display3": "493.615"
    },
    "intervalElements": [
     "C",
     "H",
     "N",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "imatinib-mesylate",
   "name": "imatinib mesylate",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 123596,
    "inchikey": "YLMAHDNUQAMNNX-UHFFFAOYSA-N",
    "formula": "C30H35N7O4S",
    "molecularWeightAsPublished": "589.7",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C30H35N7O4S",
    "smiles": "CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.CS(=O)(=O)O",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 589.722,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C30H35N7O4S",
    "formulaWeight": {
     "value": "589.715",
     "unit": "g/mol",
     "display2": "589.72",
     "display3": "589.715"
    },
    "intervalElements": [
     "C",
     "H",
     "N",
     "O",
     "S"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "imatinib",
    "formulaWeight": "493.615",
    "fraction": "0.837040",
    "shortfallPercent": "16.296",
    "counterIonMass": "96.100"
   }
  },
  {
   "id": "metformin",
   "name": "metformin",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 4091,
    "inchikey": "XZWYZXLIPXDOLR-UHFFFAOYSA-N",
    "formula": "C4H11N5",
    "molecularWeightAsPublished": "129.16",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C4H11N5",
    "smiles": "CN(C)C(=N)N=C(N)N",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 129.167,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C4H11N5",
    "formulaWeight": {
     "value": "129.167",
     "unit": "g/mol",
     "display2": "129.17",
     "display3": "129.167"
    },
    "intervalElements": [
     "C",
     "H",
     "N"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "metformin-hydrochloride",
   "name": "metformin hydrochloride",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 14219,
    "inchikey": "OETHQSJEHLVLGH-UHFFFAOYSA-N",
    "formula": "C4H12ClN5",
    "molecularWeightAsPublished": "165.62",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C4H12ClN5",
    "smiles": "CN(C)C(=N)N=C(N)N.Cl",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 165.628,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C4H12ClN5",
    "formulaWeight": {
     "value": "165.625",
     "unit": "g/mol",
     "display2": "165.63",
     "display3": "165.625"
    },
    "intervalElements": [
     "C",
     "Cl",
     "H",
     "N"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "metformin",
    "formulaWeight": "129.167",
    "fraction": "0.779876",
    "shortfallPercent": "22.012",
    "counterIonMass": "36.458"
   }
  },
  {
   "id": "dabrafenib",
   "name": "dabrafenib",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 44462760,
    "inchikey": "BFSMGDJOXZAERB-UHFFFAOYSA-N",
    "formula": "C23H20F3N5O2S2",
    "molecularWeightAsPublished": "519.6",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C23H20F3N5O2S2",
    "smiles": "CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 519.574,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C23H20F3N5O2S2",
    "formulaWeight": {
     "value": "519.560",
     "unit": "g/mol",
     "display2": "519.56",
     "display3": "519.560"
    },
    "intervalElements": [
     "C",
     "H",
     "N",
     "O",
     "S"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "dabrafenib-mesylate",
   "name": "dabrafenib mesylate",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 44516822,
    "inchikey": "YKGMKSIHIVVYKY-UHFFFAOYSA-N",
    "formula": "C24H24F3N5O5S3",
    "molecularWeightAsPublished": "615.7",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C24H24F3N5O5S3",
    "smiles": "CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F.CS(=O)(=O)O",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 615.681,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C24H24F3N5O5S3",
    "formulaWeight": {
     "value": "615.660",
     "unit": "g/mol",
     "display2": "615.66",
     "display3": "615.660"
    },
    "intervalElements": [
     "C",
     "H",
     "N",
     "O",
     "S"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "dabrafenib",
    "formulaWeight": "519.560",
    "fraction": "0.843907",
    "shortfallPercent": "15.609",
    "counterIonMass": "96.100"
   }
  },
  {
   "id": "erlotinib-hydrochloride",
   "name": "erlotinib hydrochloride",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 176871,
    "inchikey": "GTTBEUCJPZQMDZ-UHFFFAOYSA-N",
    "formula": "C22H24ClN3O4",
    "molecularWeightAsPublished": "429.9",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C22H24ClN3O4",
    "smiles": "COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.Cl",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 429.904,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C22H24ClN3O4",
    "formulaWeight": {
     "value": "429.901",
     "unit": "g/mol",
     "display2": "429.90",
     "display3": "429.901"
    },
    "intervalElements": [
     "C",
     "Cl",
     "H",
     "N",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "erlotinib",
    "formulaWeight": "393.443",
    "fraction": "0.915194",
    "shortfallPercent": "8.481",
    "counterIonMass": "36.458"
   }
  },
  {
   "id": "erlotinib",
   "name": "erlotinib",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 176870,
    "inchikey": "AAKJLRGGTJKAMG-UHFFFAOYSA-N",
    "formula": "C22H23N3O4",
    "molecularWeightAsPublished": "393.4",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C22H23N3O4",
    "smiles": "COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 393.443,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C22H23N3O4",
    "formulaWeight": {
     "value": "393.443",
     "unit": "g/mol",
     "display2": "393.44",
     "display3": "393.443"
    },
    "intervalElements": [
     "C",
     "H",
     "N",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "sorafenib-tosylate",
   "name": "sorafenib tosylate",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 406563,
    "inchikey": "IVDHYUQIDRJSTI-UHFFFAOYSA-N",
    "formula": "C28H24ClF3N4O6S",
    "molecularWeightAsPublished": "637.0",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C28H24ClF3N4O6S",
    "smiles": "CC1=CC=C(C=C1)S(=O)(=O)O.CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 637.036,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C28H24ClF3N4O6S",
    "formulaWeight": {
     "value": "637.026",
     "unit": "g/mol",
     "display2": "637.03",
     "display3": "637.026"
    },
    "intervalElements": [
     "C",
     "Cl",
     "H",
     "N",
     "O",
     "S"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "sorafenib",
    "formulaWeight": "464.828",
    "fraction": "0.729685",
    "shortfallPercent": "27.032",
    "counterIonMass": "172.198"
   }
  },
  {
   "id": "sorafenib",
   "name": "sorafenib",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 216239,
    "inchikey": "MLDQJTXFUGDVEO-UHFFFAOYSA-N",
    "formula": "C21H16ClF3N4O3",
    "molecularWeightAsPublished": "464.8",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C21H16ClF3N4O3",
    "smiles": "CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 464.831,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C21H16ClF3N4O3",
    "formulaWeight": {
     "value": "464.828",
     "unit": "g/mol",
     "display2": "464.83",
     "display3": "464.828"
    },
    "intervalElements": [
     "C",
     "Cl",
     "H",
     "N",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "doxorubicin-hydrochloride",
   "name": "doxorubicin hydrochloride",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 443939,
    "inchikey": "MWWSFMDVAYGXBV-RUELKSSGSA-N",
    "formula": "C27H30ClNO11",
    "molecularWeightAsPublished": "580.0",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C27H30ClNO11",
    "smiles": "C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 579.986,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C27H30ClNO11",
    "formulaWeight": {
     "value": "579.983",
     "unit": "g/mol",
     "display2": "579.98",
     "display3": "579.983"
    },
    "intervalElements": [
     "C",
     "Cl",
     "H",
     "N",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "doxorubicin",
    "formulaWeight": "543.525",
    "fraction": "0.937140",
    "shortfallPercent": "6.286",
    "counterIonMass": "36.458"
   }
  },
  {
   "id": "doxorubicin",
   "name": "doxorubicin",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 31703,
    "inchikey": "AOJJSUZBOXZQNB-TZSSRYMLSA-N",
    "formula": "C27H29NO11",
    "molecularWeightAsPublished": "543.5",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C27H29NO11",
    "smiles": "C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 543.525,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C27H29NO11",
    "formulaWeight": {
     "value": "543.525",
     "unit": "g/mol",
     "display2": "543.53",
     "display3": "543.525"
    },
    "intervalElements": [
     "C",
     "H",
     "N",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "tris-base",
   "name": "tromethamine",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 6503,
    "inchikey": "LENZDBCJOHFCAS-UHFFFAOYSA-N",
    "formula": "C4H11NO3",
    "molecularWeightAsPublished": "121.14",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C4H11NO3",
    "smiles": "C(C(CO)(CO)N)O",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 121.136,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C4H11NO3",
    "formulaWeight": {
     "value": "121.136",
     "unit": "g/mol",
     "display2": "121.14",
     "display3": "121.136"
    },
    "intervalElements": [
     "C",
     "H",
     "N",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "tris-hydrochloride",
   "name": "tromethamine hydrochloride",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 93573,
    "inchikey": "QKNYBSVHEMOAJP-UHFFFAOYSA-N",
    "formula": "C4H12ClNO3",
    "molecularWeightAsPublished": "157.59",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C4H12ClNO3",
    "smiles": "C(C(CO)(CO)N)O.Cl",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 157.597,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C4H12ClNO3",
    "formulaWeight": {
     "value": "157.594",
     "unit": "g/mol",
     "display2": "157.59",
     "display3": "157.594"
    },
    "intervalElements": [
     "C",
     "Cl",
     "H",
     "N",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "tris-base",
    "formulaWeight": "121.136",
    "fraction": "0.768659",
    "shortfallPercent": "23.134",
    "counterIonMass": "36.458"
   }
  },
  {
   "id": "hepes",
   "name": "HEPES",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 23831,
    "inchikey": "JKMHFZQWWAIEOD-UHFFFAOYSA-N",
    "formula": "C8H18N2O4S",
    "molecularWeightAsPublished": "238.31",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C8H18N2O4S",
    "smiles": "C1CN(CCN1CCO)CCS(=O)(=O)O",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 238.309,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C8H18N2O4S",
    "formulaWeight": {
     "value": "238.302",
     "unit": "g/mol",
     "display2": "238.30",
     "display3": "238.302"
    },
    "intervalElements": [
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     "N",
     "O",
     "S"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "sodium-acetate",
   "name": "sodium acetate",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 31372,
    "inchikey": "VMHLLURERBWHNL-UHFFFAOYSA-M",
    "formula": "C2H3NaO2",
    "molecularWeightAsPublished": "82.03",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C2H3NaO2",
    "smiles": "CC(=O)[O-].[Na+]",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 82.034,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C2H3NaO2",
    "formulaWeight": {
     "value": "82.034",
     "unit": "g/mol",
     "display2": "82.03",
     "display3": "82.034"
    },
    "intervalElements": [
     "C",
     "H",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "acetic-acid",
    "formulaWeight": "60.052",
    "fraction": "0.732038",
    "shortfallPercent": "26.796",
    "counterIonMass": "21.982"
   }
  },
  {
   "id": "acetic-acid",
   "name": "acetic acid",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 176,
    "inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
    "formula": "C2H4O2",
    "molecularWeightAsPublished": "60.05",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C2H4O2",
    "smiles": "CC(=O)O",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 60.052,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C2H4O2",
    "formulaWeight": {
     "value": "60.052",
     "unit": "g/mol",
     "display2": "60.05",
     "display3": "60.052"
    },
    "intervalElements": [
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     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "dtt",
   "name": "dithiothreitol",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 439196,
    "inchikey": "VHJLVAABSRFDPM-IMJSIDKUSA-N",
    "formula": "C4H10O2S2",
    "molecularWeightAsPublished": "154.3",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C4H10O2S2",
    "smiles": "C([C@@H]([C@H](CS)O)O)S",
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   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 154.256,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C4H10O2S2",
    "formulaWeight": {
     "value": "154.242",
     "unit": "g/mol",
     "display2": "154.24",
     "display3": "154.242"
    },
    "intervalElements": [
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     "O",
     "S"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "glycine",
   "name": "glycine",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 750,
    "inchikey": "DHMQDGOQFOQNFH-UHFFFAOYSA-N",
    "formula": "C2H5NO2",
    "molecularWeightAsPublished": "75.07",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C2H5NO2",
    "smiles": "C(C(=O)O)N",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 75.067,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C2H5NO2",
    "formulaWeight": {
     "value": "75.067",
     "unit": "g/mol",
     "display2": "75.07",
     "display3": "75.067"
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    "intervalElements": [
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     "N",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "staurosporine",
   "name": "staurosporine",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 44259,
    "inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-N",
    "formula": "C28H26N4O3",
    "molecularWeightAsPublished": "466.5",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C28H26N4O3",
    "smiles": "C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 466.541,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C28H26N4O3",
    "formulaWeight": {
     "value": "466.541",
     "unit": "g/mol",
     "display2": "466.54",
     "display3": "466.541"
    },
    "intervalElements": [
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     "N",
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    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "sodium-chloride",
   "name": "sodium chloride",
   "kind": "inorganic",
   "source": {
    "database": "PubChem",
    "cid": 5234,
    "inchikey": "FAPWRFPIFSIZLT-UHFFFAOYSA-M",
    "formula": "ClNa",
    "molecularWeightAsPublished": "58.44",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "NaCl",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "expected": {
    "hillFormula": "ClNa",
    "formulaWeight": {
     "value": "58.440",
     "unit": "g/mol",
     "display2": "58.44",
     "display3": "58.440"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "potassium-chloride",
   "name": "potassium chloride",
   "kind": "inorganic",
   "source": {
    "database": "PubChem",
    "cid": 4873,
    "inchikey": "WCUXLLCKKVVCTQ-UHFFFAOYSA-M",
    "formula": "ClK",
    "molecularWeightAsPublished": "74.55",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "KCl",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "expected": {
    "hillFormula": "ClK",
    "formulaWeight": {
     "value": "74.548",
     "unit": "g/mol",
     "display2": "74.55",
     "display3": "74.548"
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    "intervalElements": [
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    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "calcium-chloride",
   "name": "calcium chloride",
   "kind": "inorganic",
   "source": {
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    "cid": 5284359,
    "inchikey": "UXVMQQNJUSDDNG-UHFFFAOYSA-L",
    "formula": "CaCl2",
    "molecularWeightAsPublished": "110.98",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "CaCl2",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "expected": {
    "hillFormula": "CaCl2",
    "formulaWeight": {
     "value": "110.978",
     "unit": "g/mol",
     "display2": "110.98",
     "display3": "110.978"
    },
    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "calcium-chloride-dihydrate",
   "name": "calcium chloride dihydrate",
   "kind": "hydrate",
   "source": {
    "database": "PubChem",
    "cid": 6093260,
    "inchikey": "LLSDKQJKOVVTOJ-UHFFFAOYSA-L",
    "formula": "CaCl2H4O2",
    "molecularWeightAsPublished": "147.01",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "CaCl2·2H2O",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "hydrate": {
    "anhydrous": "CaCl2",
    "waters": 2,
    "anhydrousMass": "110.978",
    "waterMass": "18.015"
   },
   "expected": {
    "hillFormula": "CaCl2H4O2",
    "formulaWeight": {
     "value": "147.008",
     "unit": "g/mol",
     "display2": "147.01",
     "display3": "147.008"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "calcium-chloride",
    "formulaWeight": "110.978",
    "fraction": "0.754911",
    "shortfallPercent": "24.509",
    "counterIonMass": "36.030"
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  },
  {
   "id": "magnesium-sulfate",
   "name": "magnesium sulfate",
   "kind": "inorganic",
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    "cid": 24083,
    "inchikey": "CSNNHWWHGAXBCP-UHFFFAOYSA-L",
    "formula": "MgO4S",
    "molecularWeightAsPublished": "120.37",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "MgSO4",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "expected": {
    "hillFormula": "MgO4S",
    "formulaWeight": {
     "value": "120.361",
     "unit": "g/mol",
     "display2": "120.36",
     "display3": "120.361"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "magnesium-sulfate-heptahydrate",
   "name": "magnesium sulfate heptahydrate",
   "kind": "hydrate",
   "source": {
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    "inchikey": "WRUGWIBCXHJTDG-UHFFFAOYSA-L",
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    "molecularWeightAsPublished": "246.48",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "MgSO4·7H2O",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "hydrate": {
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    "waters": 7,
    "anhydrousMass": "120.361",
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   },
   "expected": {
    "hillFormula": "H14MgO11S",
    "formulaWeight": {
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     "unit": "g/mol",
     "display2": "246.47",
     "display3": "246.466"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
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    "fraction": "0.488347",
    "shortfallPercent": "51.165",
    "counterIonMass": "126.105"
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  },
  {
   "id": "magnesium-chloride-hexahydrate",
   "name": "magnesium chloride hexahydrate",
   "kind": "hydrate",
   "source": {
    "database": "PubChem",
    "cid": 24644,
    "inchikey": "DHRRIBDTHFBPNG-UHFFFAOYSA-L",
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    "molecularWeightAsPublished": "203.30",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "MgCl2·6H2O",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "hydrate": {
    "anhydrous": "MgCl2",
    "waters": 6,
    "anhydrousMass": "95.205",
    "waterMass": "18.015"
   },
   "expected": {
    "hillFormula": "Cl2H12MgO6",
    "formulaWeight": {
     "value": "203.295",
     "unit": "g/mol",
     "display2": "203.30",
     "display3": "203.295"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "disodium-phosphate",
   "name": "disodium hydrogen phosphate",
   "kind": "inorganic",
   "source": {
    "database": "PubChem",
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    "inchikey": "BNIILDVGGAEEIG-UHFFFAOYSA-L",
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    "molecularWeightAsPublished": "141.959",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "Na2HPO4",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "expected": {
    "hillFormula": "HNa2O4P",
    "formulaWeight": {
     "value": "141.958",
     "unit": "g/mol",
     "display2": "141.96",
     "display3": "141.958"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "monopotassium-phosphate",
   "name": "potassium dihydrogen phosphate",
   "kind": "inorganic",
   "source": {
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    "inchikey": "GNSKLFRGEWLPPA-UHFFFAOYSA-M",
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    "molecularWeightAsPublished": "136.086",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "KH2PO4",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "expected": {
    "hillFormula": "H2KO4P",
    "formulaWeight": {
     "value": "136.084",
     "unit": "g/mol",
     "display2": "136.08",
     "display3": "136.084"
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "copper-sulfate-pentahydrate",
   "name": "copper sulfate pentahydrate",
   "kind": "hydrate",
   "source": {
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    "inchikey": "JZCCFEFSEZPSOG-UHFFFAOYSA-L",
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    "molecularWeightAsPublished": "249.69",
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   },
   "input": {
    "formula": "CuSO4·5H2O",
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   "hydrate": {
    "anhydrous": "CuSO4",
    "waters": 5,
    "anhydrousMass": "159.602",
    "waterMass": "18.015"
   },
   "expected": {
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    "formulaWeight": {
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     "unit": "g/mol",
     "display2": "249.68",
     "display3": "249.677"
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "zinc-sulfate-heptahydrate",
   "name": "zinc sulfate heptahydrate",
   "kind": "hydrate",
   "source": {
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    "cid": 62640,
    "inchikey": "RZLVQBNCHSJZPX-UHFFFAOYSA-L",
    "formula": "H14O11SZn",
    "molecularWeightAsPublished": "287.6",
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   },
   "input": {
    "formula": "ZnSO4·7H2O",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
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   "hydrate": {
    "anhydrous": "ZnSO4",
    "waters": 7,
    "anhydrousMass": "161.436",
    "waterMass": "18.015"
   },
   "expected": {
    "hillFormula": "H14O11SZn",
    "formulaWeight": {
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     "unit": "g/mol",
     "display2": "287.54",
     "display3": "287.541"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "sodium-bicarbonate",
   "name": "sodium bicarbonate",
   "kind": "inorganic",
   "source": {
    "database": "PubChem",
    "cid": 516892,
    "inchikey": "UIIMBOGNXHQVGW-UHFFFAOYSA-M",
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    "molecularWeightAsPublished": "84.007",
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   },
   "input": {
    "formula": "NaHCO3",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "expected": {
    "hillFormula": "CHNaO3",
    "formulaWeight": {
     "value": "84.006",
     "unit": "g/mol",
     "display2": "84.01",
     "display3": "84.006"
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
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   "id": "ammonium-chloride",
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   "source": {
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    "molecularWeightAsPublished": "53.49",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "NH4Cl",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "expected": {
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    "formulaWeight": {
     "value": "53.489",
     "unit": "g/mol",
     "display2": "53.49",
     "display3": "53.489"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "edta-disodium-dihydrate",
   "name": "edetate disodium dihydrate",
   "kind": "hydrate",
   "source": {
    "database": "PubChem",
    "cid": 636371,
    "inchikey": "OVBJJZOQPCKUOR-UHFFFAOYSA-L",
    "formula": "C10H18N2Na2O10",
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    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C10H14N2Na2O8·2H2O",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
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   "hydrate": {
    "anhydrous": "C10H14N2Na2O8",
    "waters": 2,
    "anhydrousMass": "336.208",
    "waterMass": "18.015"
   },
   "expected": {
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    "formulaWeight": {
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     "unit": "g/mol",
     "display2": "372.24",
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "sunitinib-malate",
   "name": "sunitinib malate",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 6456015,
    "inchikey": "LBWFXVZLPYTWQI-IPOVEDGCSA-N",
    "formula": "C26H33FN4O7",
    "molecularWeightAsPublished": "532.6",
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   "input": {
    "formula": "C26H33FN4O7",
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   "rdkit": {
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    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
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     "value": "532.569",
     "unit": "g/mol",
     "display2": "532.57",
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "sunitinib",
    "formulaWeight": "398.482",
    "fraction": "0.748226",
    "shortfallPercent": "25.177",
    "counterIonMass": "134.087"
   }
  },
  {
   "id": "sunitinib",
   "name": "sunitinib",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 5329102,
    "inchikey": "WINHZLLDWRZWRT-ATVHPVEESA-N",
    "formula": "C22H27FN4O2",
    "molecularWeightAsPublished": "398.5",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C22H27FN4O2",
    "smiles": "CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\\2/C3=C(C=CC(=C3)F)NC2=O)C",
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   "rdkit": {
    "version": "2026.03.6",
    "molWt": 398.482,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C22H27FN4O2",
    "formulaWeight": {
     "value": "398.482",
     "unit": "g/mol",
     "display2": "398.48",
     "display3": "398.482"
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "dasatinib-monohydrate",
   "name": "dasatinib monohydrate",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 11540687,
    "inchikey": "XHXFZZNHDVTMLI-UHFFFAOYSA-N",
    "formula": "C22H28ClN7O3S",
    "molecularWeightAsPublished": "506.0",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C22H28ClN7O3S",
    "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO.O",
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   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 506.032,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C22H28ClN7O3S",
    "formulaWeight": {
     "value": "506.022",
     "unit": "g/mol",
     "display2": "506.02",
     "display3": "506.022"
    },
    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "dasatinib",
    "formulaWeight": "488.007",
    "fraction": "0.964399",
    "shortfallPercent": "3.560",
    "counterIonMass": "18.015"
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  },
  {
   "id": "dasatinib",
   "name": "dasatinib",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 3062316,
    "inchikey": "ZBNZXTGUTAYRHI-UHFFFAOYSA-N",
    "formula": "C22H26ClN7O2S",
    "molecularWeightAsPublished": "488.0",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C22H26ClN7O2S",
    "smiles": "CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO",
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   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 488.017,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C22H26ClN7O2S",
    "formulaWeight": {
     "value": "488.007",
     "unit": "g/mol",
     "display2": "488.01",
     "display3": "488.007"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "lidocaine-hydrochloride",
   "name": "lidocaine hydrochloride",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 6314,
    "inchikey": "IYBQHJMYDGVZRY-UHFFFAOYSA-N",
    "formula": "C14H23ClN2O",
    "molecularWeightAsPublished": "270.80",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C14H23ClN2O",
    "smiles": "CCN(CC)CC(=O)NC1=C(C=CC=C1C)C.Cl",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 270.804,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C14H23ClN2O",
    "formulaWeight": {
     "value": "270.801",
     "unit": "g/mol",
     "display2": "270.80",
     "display3": "270.801"
    },
    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "lidocaine",
    "formulaWeight": "234.343",
    "fraction": "0.865370",
    "shortfallPercent": "13.463",
    "counterIonMass": "36.458"
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  },
  {
   "id": "lidocaine",
   "name": "lidocaine",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 3676,
    "inchikey": "NNJVILVZKWQKPM-UHFFFAOYSA-N",
    "formula": "C14H22N2O",
    "molecularWeightAsPublished": "234.34",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C14H22N2O",
    "smiles": "CCN(CC)CC(=O)NC1=C(C=CC=C1C)C",
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   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 234.343,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C14H22N2O",
    "formulaWeight": {
     "value": "234.343",
     "unit": "g/mol",
     "display2": "234.34",
     "display3": "234.343"
    },
    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "tetracycline-hydrochloride",
   "name": "tetracycline hydrochloride",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 54704426,
    "inchikey": "YCIHPQHVWDULOY-FMZCEJRJSA-N",
    "formula": "C22H25ClN2O8",
    "molecularWeightAsPublished": "480.9",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C22H25ClN2O8",
    "smiles": "C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl",
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   "rdkit": {
    "version": "2026.03.6",
    "molWt": 480.901,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C22H25ClN2O8",
    "formulaWeight": {
     "value": "480.898",
     "unit": "g/mol",
     "display2": "480.90",
     "display3": "480.898"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
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    "formulaWeight": "444.440",
    "fraction": "0.924188",
    "shortfallPercent": "7.581",
    "counterIonMass": "36.458"
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  },
  {
   "id": "tetracycline",
   "name": "tetracycline",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 54675776,
    "inchikey": "NWXMGUDVXFXRIG-WESIUVDSSA-N",
    "formula": "C22H24N2O8",
    "molecularWeightAsPublished": "444.4",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C22H24N2O8",
    "smiles": "C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O",
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   "rdkit": {
    "version": "2026.03.6",
    "molWt": 444.44,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C22H24N2O8",
    "formulaWeight": {
     "value": "444.440",
     "unit": "g/mol",
     "display2": "444.44",
     "display3": "444.440"
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "guanidine-hydrochloride",
   "name": "guanidine hydrochloride",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 5742,
    "inchikey": "PJJJBBJSCAKJQF-UHFFFAOYSA-N",
    "formula": "CH6ClN3",
    "molecularWeightAsPublished": "95.53",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "CH6ClN3",
    "smiles": "C(=N)(N)N.Cl",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
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   "rdkit": {
    "version": "2026.03.6",
    "molWt": 95.533,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "CH6ClN3",
    "formulaWeight": {
     "value": "95.530",
     "unit": "g/mol",
     "display2": "95.53",
     "display3": "95.530"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
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    "formulaWeight": "59.072",
    "fraction": "0.618361",
    "shortfallPercent": "38.164",
    "counterIonMass": "36.458"
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  },
  {
   "id": "guanidine",
   "name": "guanidine",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 3520,
    "inchikey": "ZRALSGWEFCBTJO-UHFFFAOYSA-N",
    "formula": "CH5N3",
    "molecularWeightAsPublished": "59.07",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "CH5N3",
    "smiles": "C(=N)(N)N",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 59.072,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "CH5N3",
    "formulaWeight": {
     "value": "59.072",
     "unit": "g/mol",
     "display2": "59.07",
     "display3": "59.072"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "tcep-hydrochloride",
   "name": "tris(2-carboxyethyl)phosphine hydrochloride",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 2734570,
    "inchikey": "PBVAJRFEEOIAGW-UHFFFAOYSA-N",
    "formula": "C9H16ClO6P",
    "molecularWeightAsPublished": "286.64",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C9H16ClO6P",
    "smiles": "C(CP(CCC(=O)O)CCC(=O)O)C(=O)O.Cl",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 286.648,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C9H16ClO6P",
    "formulaWeight": {
     "value": "286.645",
     "unit": "g/mol",
     "display2": "286.65",
     "display3": "286.645"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
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    "formulaWeight": "250.187",
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    "shortfallPercent": "12.719",
    "counterIonMass": "36.458"
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  },
  {
   "id": "tcep",
   "name": "tris(2-carboxyethyl)phosphine",
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   "source": {
    "database": "PubChem",
    "cid": 119411,
    "inchikey": "PZBFGYYEXUXCOF-UHFFFAOYSA-N",
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    "molecularWeightAsPublished": "250.19",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C9H15O6P",
    "smiles": "C(CP(CCC(=O)O)CCC(=O)O)C(=O)O",
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   "rdkit": {
    "version": "2026.03.6",
    "molWt": 250.187,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C9H15O6P",
    "formulaWeight": {
     "value": "250.187",
     "unit": "g/mol",
     "display2": "250.19",
     "display3": "250.187"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "ampicillin-sodium",
   "name": "ampicillin sodium",
   "kind": "organic-salt",
   "source": {
    "database": "PubChem",
    "cid": 23663979,
    "inchikey": "KLOHDWPABZXLGI-YWUHCJSESA-M",
    "formula": "C16H18N3NaO4S",
    "molecularWeightAsPublished": "371.4",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C16H18N3NaO4S",
    "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)[O-])C.[Na+]",
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   "rdkit": {
    "version": "2026.03.6",
    "molWt": 371.394,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C16H18N3NaO4S",
    "formulaWeight": {
     "value": "371.387",
     "unit": "g/mol",
     "display2": "371.39",
     "display3": "371.387"
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "ampicillin",
    "formulaWeight": "349.405",
    "fraction": "0.940811",
    "shortfallPercent": "5.919",
    "counterIonMass": "21.982"
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  },
  {
   "id": "ampicillin",
   "name": "ampicillin",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 6249,
    "inchikey": "AVKUERGKIZMTKX-NJBDSQKTSA-N",
    "formula": "C16H19N3O4S",
    "molecularWeightAsPublished": "349.4",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C16H19N3O4S",
    "smiles": "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C",
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   "rdkit": {
    "version": "2026.03.6",
    "molWt": 349.412,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C16H19N3O4S",
    "formulaWeight": {
     "value": "349.405",
     "unit": "g/mol",
     "display2": "349.41",
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "sodium-acetate-trihydrate",
   "name": "sodium acetate trihydrate",
   "kind": "hydrate",
   "source": {
    "database": "PubChem",
    "cid": 23665404,
    "inchikey": "AYRVGWHSXIMRAB-UHFFFAOYSA-M",
    "formula": "C2H9NaO5",
    "molecularWeightAsPublished": "136.08",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C2H3NaO2·3H2O",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
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   "hydrate": {
    "anhydrous": "C2H3NaO2",
    "waters": 3,
    "anhydrousMass": "82.034",
    "waterMass": "18.015"
   },
   "expected": {
    "hillFormula": "C2H9NaO5",
    "formulaWeight": {
     "value": "136.079",
     "unit": "g/mol",
     "display2": "136.08",
     "display3": "136.079"
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
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    "fraction": "0.602841",
    "shortfallPercent": "39.716",
    "counterIonMass": "54.045"
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  },
  {
   "id": "citric-acid-monohydrate",
   "name": "citric acid monohydrate",
   "kind": "hydrate",
   "source": {
    "database": "PubChem",
    "cid": 22230,
    "inchikey": "YASYEJJMZJALEJ-UHFFFAOYSA-N",
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    "molecularWeightAsPublished": "210.14",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C6H8O7·1H2O",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
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   "hydrate": {
    "anhydrous": "C6H8O7",
    "waters": 1,
    "anhydrousMass": "192.123",
    "waterMass": "18.015"
   },
   "expected": {
    "hillFormula": "C6H10O8",
    "formulaWeight": {
     "value": "210.138",
     "unit": "g/mol",
     "display2": "210.14",
     "display3": "210.138"
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    "intervalElements": [
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   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "citric-acid",
    "formulaWeight": "192.123",
    "fraction": "0.914271",
    "shortfallPercent": "8.573",
    "counterIonMass": "18.015"
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  },
  {
   "id": "citric-acid",
   "name": "citric acid",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 311,
    "inchikey": "KRKNYBCHXYNGOX-UHFFFAOYSA-N",
    "formula": "C6H8O7",
    "molecularWeightAsPublished": "192.12",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C6H8O7",
    "smiles": "C(C(=O)O)C(CC(=O)O)(C(=O)O)O",
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   "rdkit": {
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    "molWt": 192.123,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C6H8O7",
    "formulaWeight": {
     "value": "192.123",
     "unit": "g/mol",
     "display2": "192.12",
     "display3": "192.123"
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    "intervalElements": [
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   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "trisodium-citrate-dihydrate",
   "name": "trisodium citrate dihydrate",
   "kind": "hydrate",
   "source": {
    "database": "PubChem",
    "cid": 71474,
    "inchikey": "NLJMYIDDQXHKNR-UHFFFAOYSA-K",
    "formula": "C6H9Na3O9",
    "molecularWeightAsPublished": "294.10",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C6H5Na3O7·2H2O",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "hydrate": {
    "anhydrous": "C6H5Na3O7",
    "waters": 2,
    "anhydrousMass": "258.069",
    "waterMass": "18.015"
   },
   "expected": {
    "hillFormula": "C6H9Na3O9",
    "formulaWeight": {
     "value": "294.099",
     "unit": "g/mol",
     "display2": "294.10",
     "display3": "294.099"
    },
    "intervalElements": [
     "C",
     "H",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "sodium-phosphate-monobasic-monohydrate",
   "name": "sodium phosphate monobasic monohydrate",
   "kind": "hydrate",
   "source": {
    "database": "PubChem",
    "cid": 516949,
    "inchikey": "BBMHARZCALWXSL-UHFFFAOYSA-M",
    "formula": "H4NaO5P",
    "molecularWeightAsPublished": "137.99",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "NaH2PO4·1H2O",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "hydrate": {
    "anhydrous": "NaH2PO4",
    "waters": 1,
    "anhydrousMass": "119.976",
    "waterMass": "18.015"
   },
   "expected": {
    "hillFormula": "H4NaO5P",
    "formulaWeight": {
     "value": "137.991",
     "unit": "g/mol",
     "display2": "137.99",
     "display3": "137.991"
    },
    "intervalElements": [
     "H",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "dextrose-monohydrate",
   "name": "dextrose monohydrate",
   "kind": "hydrate",
   "source": {
    "database": "PubChem",
    "cid": 22814120,
    "inchikey": "SPFMQWBKVUQXJV-BTVCFUMJSA-N",
    "formula": "C6H14O7",
    "molecularWeightAsPublished": "198.17",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C6H12O6·1H2O",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "hydrate": {
    "anhydrous": "C6H12O6",
    "waters": 1,
    "anhydrousMass": "180.156",
    "waterMass": "18.015"
   },
   "expected": {
    "hillFormula": "C6H14O7",
    "formulaWeight": {
     "value": "198.171",
     "unit": "g/mol",
     "display2": "198.17",
     "display3": "198.171"
    },
    "intervalElements": [
     "C",
     "H",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal",
   "parent": {
    "id": "glucose",
    "formulaWeight": "180.156",
    "fraction": "0.909094",
    "shortfallPercent": "9.091",
    "counterIonMass": "18.015"
   }
  },
  {
   "id": "glucose",
   "name": "D-glucose",
   "kind": "organic",
   "source": {
    "database": "PubChem",
    "cid": 5793,
    "inchikey": "WQZGKKKJIJFFOK-GASJEMHNSA-N",
    "formula": "C6H12O6",
    "molecularWeightAsPublished": "180.16",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C6H12O6",
    "smiles": "C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O",
    "formulaFrom": "RDKit 2026.03.6 CalcMolFormula"
   },
   "rdkit": {
    "version": "2026.03.6",
    "molWt": 180.156,
    "note": "RDKit's own table (S 32.067, Cl 35.453): recorded for the as-reported comparison, never the expected value"
   },
   "expected": {
    "hillFormula": "C6H12O6",
    "formulaWeight": {
     "value": "180.156",
     "unit": "g/mol",
     "display2": "180.16",
     "display3": "180.156"
    },
    "intervalElements": [
     "C",
     "H",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "trehalose-dihydrate",
   "name": "trehalose dihydrate",
   "kind": "hydrate",
   "source": {
    "database": "PubChem",
    "cid": 181978,
    "inchikey": "DPVHGFAJLZWDOC-PVXXTIHASA-N",
    "formula": "C12H26O13",
    "molecularWeightAsPublished": "378.33",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "C12H22O11·2H2O",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "hydrate": {
    "anhydrous": "C12H22O11",
    "waters": 2,
    "anhydrousMass": "342.297",
    "waterMass": "18.015"
   },
   "expected": {
    "hillFormula": "C12H26O13",
    "formulaWeight": {
     "value": "378.327",
     "unit": "g/mol",
     "display2": "378.33",
     "display3": "378.327"
    },
    "intervalElements": [
     "C",
     "H",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "ferric-chloride-hexahydrate",
   "name": "ferric chloride hexahydrate",
   "kind": "hydrate",
   "source": {
    "database": "PubChem",
    "cid": 6093258,
    "inchikey": "NQXWGWZJXJUMQB-UHFFFAOYSA-K",
    "formula": "Cl3FeH12O6",
    "molecularWeightAsPublished": "270.29",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "FeCl3·6H2O",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "hydrate": {
    "anhydrous": "FeCl3",
    "waters": 6,
    "anhydrousMass": "162.195",
    "waterMass": "18.015"
   },
   "expected": {
    "hillFormula": "Cl3FeH12O6",
    "formulaWeight": {
     "value": "270.285",
     "unit": "g/mol",
     "display2": "270.29",
     "display3": "270.285"
    },
    "intervalElements": [
     "Cl",
     "H",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  },
  {
   "id": "manganese-chloride-tetrahydrate",
   "name": "manganese chloride tetrahydrate",
   "kind": "hydrate",
   "source": {
    "database": "PubChem",
    "cid": 643989,
    "inchikey": "CNFDGXZLMLFIJV-UHFFFAOYSA-L",
    "formula": "Cl2H8MnO4",
    "molecularWeightAsPublished": "197.90",
    "readOn": "2026-10-06"
   },
   "input": {
    "formula": "MnCl2·4H2O",
    "formulaFrom": "hand-typed; the elemental sum is the oracle"
   },
   "hydrate": {
    "anhydrous": "MnCl2",
    "waters": 4,
    "anhydrousMass": "125.838",
    "waterMass": "18.015"
   },
   "expected": {
    "hillFormula": "Cl2H8MnO4",
    "formulaWeight": {
     "value": "197.898",
     "unit": "g/mol",
     "display2": "197.90",
     "display3": "197.898"
    },
    "intervalElements": [
     "Cl",
     "H",
     "O"
    ]
   },
   "method": "formula-mass",
   "oracle": "CIAAW 2021 sum in Python decimal"
  }
 ]
}