CREATE TABLE `atom` (
  `atom_id` TEXT NOT NULL,
  `molecule_id` TEXT DEFAULT NULL,
  `element` TEXT DEFAULT NULL,
  PRIMARY KEY (`atom_id`),
  FOREIGN KEY (`molecule_id`) REFERENCES `molecule` (`molecule_id`)
);
atom
CREATE TABLE `bond` (
  `bond_id` TEXT NOT NULL,
  `molecule_id` TEXT DEFAULT NULL,
  `bond_type` TEXT DEFAULT NULL,
  PRIMARY KEY (`bond_id`),
  FOREIGN KEY (`molecule_id`) REFERENCES `molecule` (`molecule_id`)
);
bond
CREATE TABLE `connected` (
  `atom_id` TEXT NOT NULL,
  `atom_id2` TEXT NOT NULL,
  `bond_id` TEXT DEFAULT NULL,
  PRIMARY KEY (`atom_id`,`atom_id2`),
  FOREIGN KEY (`atom_id`) REFERENCES `atom` (`atom_id`) ON DELETE CASCADE ON UPDATE CASCADE,
  FOREIGN KEY (`atom_id2`) REFERENCES `atom` (`atom_id`) ON DELETE CASCADE ON UPDATE CASCADE,
  FOREIGN KEY (`bond_id`) REFERENCES `bond` (`bond_id`) ON DELETE CASCADE ON UPDATE CASCADE
);
connected
CREATE TABLE `molecule` (
  `molecule_id` TEXT NOT NULL,
  `label` TEXT DEFAULT NULL,
  PRIMARY KEY (`molecule_id`)
);
molecule
original_column_name,column_name,column_description,data_format,value_description
atom_id,atom id,the unique id of atoms,text,
molecule_id,molecule id,identifying the molecule to which the atom belongs,text,"commonsense evidence:
TRXXX_i represents ith atom of molecule TRXXX"
element,,the element of the toxicology ,text," cl: chlorine
 c: carbon
 h: hydrogen
 o: oxygen
 s: sulfur
 n: nitrogen
 p: phosphorus
 na: sodium
 br: bromine
 f: fluorine
 i: iodine
 sn: Tin
 pb: lead
 te: tellurium
 ca: Calcium"
atom
original_column_name,column_name,column_description,data_format,value_description
molecule_id,molecule id,unique id of molecule,text,"""+"" --> this molecule / compound is carcinogenic
'-' this molecule is not / compound carcinogenic"
label,,whether this molecule is carcinogenic or not,text,
molecule
original_column_name,column_name,column_description,data_format,value_description
atom_id,atom id,id of the first atom,text,
atom_id2,atom id 2,id of the second atom,text,
bond_id,bond id,bond id representing bond between two atoms,text,
connected
original_column_name,column_name,column_description,data_format,value_description
bond_id,,unique id representing bonds,text,"TRxxx_A1_A2:
TRXXX refers to which molecule
A1 and A2 refers to which atom"
molecule_id,,identifying the molecule in which the bond appears,text,
bond_type,,type of the bond,text,"commonsense evidence:
-: single bond
'=': double bond
'#': triple bond"
bond