-- DBMS: bigquery
CREATE TABLE `bigquery-public-data.ebi_chembl.compound_properties_30`
(
  molregno INT64 NOT NULL OPTIONS(description="Foreign key to compounds table (compound structure)"),
  mw_freebase FLOAT64 OPTIONS(description="Molecular weight of parent compound"),
  alogp FLOAT64 OPTIONS(description="Calculated ALogP"),
  hba INT64 OPTIONS(description="Number hydrogen bond acceptors"),
  hbd INT64 OPTIONS(description="Number hydrogen bond donors"),
  psa FLOAT64 OPTIONS(description="Polar surface area"),
  rtb INT64 OPTIONS(description="Number rotatable bonds"),
  ro3_pass STRING OPTIONS(description=" Indicates whether the compound passes the rule-of-three (mw < 300, logP < 3 etc)"),
  num_ro5_violations INT64 OPTIONS(description="Number of violations of Lipinski's rule-of-five, using HBA and HBD definitions"),
  cx_most_apka FLOAT64 OPTIONS(description="The most acidic pKa calculated using ChemAxon v17.29.0"),
  cx_most_bpka FLOAT64 OPTIONS(description="The most basic pKa calculated using ChemAxon v17.29.0"),
  cx_logp FLOAT64 OPTIONS(description="The calculated octanol/water partition coefficient using ChemAxon v17.29.0"),
  cx_logd FLOAT64 OPTIONS(description="The calculated octanol/water distribution coefficient at pH7.4 using ChemAxon v17.29.0"),
  molecular_species STRING OPTIONS(description="Indicates whether the compound is an acid/base/neutral"),
  full_mwt FLOAT64 OPTIONS(description="Molecular weight of the full compound including any salts"),
  aromatic_rings INT64 OPTIONS(description="Number of aromatic rings"),
  heavy_atoms INT64 OPTIONS(description="Number of heavy (non-hydrogen) atoms"),
  qed_weighted FLOAT64 OPTIONS(description="Weighted quantitative estimate of drug likeness (as defined by Bickerton et al., Nature Chem 2012)"),
  mw_monoisotopic FLOAT64 OPTIONS(description="Monoisotopic parent molecular weight"),
  full_molformula STRING OPTIONS(description=" Molecular formula for the full compound (including any salt)"),
  hba_lipinski INT64 OPTIONS(description="Number of hydrogen bond acceptors calculated according to Lipinski's original rules (i.e., N + O count))"),
  hbd_lipinski INT64 OPTIONS(description="Number of hydrogen bond donors calculated according to Lipinski's original rules (i.e., NH + OH count)"),
  num_lipinski_ro5_violations INT64 OPTIONS(description="Number of violations of Lipinski's rule of five using HBA_LIPINSKI and HBD_LIPINSKI counts")
);

INSERT INTO `bigquery-public-data.ebi_chembl.compound_properties_30` (molregno, mw_freebase, alogp, hba, hbd, psa, rtb, ro3_pass, num_ro5_violations, cx_most_apka, cx_most_bpka, cx_logp, cx_logd, molecular_species, full_mwt, aromatic_rings, heavy_atoms, qed_weighted, mw_monoisotopic, full_molformula, hba_lipinski, hbd_lipinski, num_lipinski_ro5_violations) VALUES (156, 744.93, 1.77, 10, 7, 251.67, 23, 'N', 2, 3.52, 9.99, 0.03, 0.03, 'ZWITTERION', 744.93, 1, 53, 0.06, 744.4534, 'C37H60N8O8', 16, 8, 3), (197, 851.02, -3.61, 13, 13, 359.52, 27, 'N', 3, 8.08, 22.56, -4.36, -6.75, 'BASE', 851.02, 1, 60, 0.04, 850.4913, 'C39H66N10O11', 21, 16, 3), (325, 711.95, 3.21, 7, 7, 212.74, 20, 'N', 2, 4.08, 10.5, 0.42, -1.65, 'ZWITTERION', 711.95, 2, 51, 0.1, 711.4683, 'C38H61N7O6', 13, 9, 3), (326, 826.06, 0.8, 9, 11, 289.75, 23, 'N', 2, 4.08, 11.73, -1.1, -4.61, 'ZWITTERION', 826.06, 2, 59, 0.04, 825.5225, 'C41H67N11O7', 18, 13, 3), (364, 826.1, 1.28, 10, 9, 278.17, 24, 'N', 2, 6.39, 13.26, 0.87, -5.47, 'ZWITTERION', 826.1, 2, 59, 0.03, 825.5589, 'C42H71N11O6', 17, 13, 3);