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toxicology

Find the triple-bonded molecules which are carcinogenic.

SELECT DISTINCT T2.molecule_id FROM bond AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.bond_type = '#' AND T2.label = '+'

simple

triple-bonded molecules refers to bond_type = '#'; carcinogenic refers to label = '+'

toxicology

What is the percentage of carbon in double-bond molecules?

SELECT CAST(COUNT(DISTINCT CASE WHEN T1.element = 'c' THEN T1.atom_id ELSE NULL END) AS REAL) * 100 / COUNT(DISTINCT T1.atom_id) FROM atom AS T1 INNER JOIN bond AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.bond_type = '='

moderate

carbon refers to element = 'c'; double-bond molecules refers to bond_type = ' = '; percentage = DIVIDE(SUM(element = 'c'), COUNT(atom_id))

toxicology

How many triple type bonds are there?

SELECT COUNT(T.bond_id) FROM bond AS T WHERE T.bond_type = '#'

simple

triple type bonds refers to bond_type = '#'

toxicology

In how many atoms is there no bromine?

SELECT COUNT(DISTINCT T.atom_id) FROM atom AS T WHERE T.element <> 'br'

simple

atoms with no bromine refers to element ! = 'br'

toxicology

Of the first 100 molecules in number order, how many are carcinogenic?

SELECT COUNT(T.molecule_id) FROM molecule AS T WHERE molecule_id BETWEEN 'TR000' AND 'TR099' AND T.label = '+'

simple

first 100 molecules in number order refers to molecule_id between 'TR000' and 'TR099'; label = '+' means molecules are carcinogenic

toxicology

Identify by their ID the molecules in which there is silicon.

SELECT T.atom_id FROM atom AS T WHERE T.element = 'si'

simple

silicon refers to element = 'si';

toxicology

What elements are in the TR004_8_9 bond atoms?

SELECT DISTINCT T1.element FROM atom AS T1 INNER JOIN connected AS T2 ON T1.atom_id = T2.atom_id WHERE T2.bond_id = 'TR004_8_9'

challenging

TR004_8_9 bond atoms refers to bond_id = 'TR004_8_9'; element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium

toxicology

What elements are in a double type bond?

SELECT DISTINCT T1.element FROM atom AS T1 INNER JOIN bond AS T2 ON T1.molecule_id = T2.molecule_id INNER JOIN connected AS T3 ON T1.atom_id = T3.atom_id WHERE T2.bond_type = '='

challenging

double type bond refers to bond_type = ' = '; element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium

toxicology

Which type of label is the most numerous in atoms with hydrogen?

SELECT T.label FROM ( SELECT T2.label, COUNT(T2.molecule_id) FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.element = 'h' GROUP BY T2.label ORDER BY COUNT(T2.molecule_id) DESC LIMIT 1 ) t

moderate

with hydrogen refers to element = 'h'; label most numerous in atoms refers to MAX(COUNT(label)); label = '+' mean molecules are carcinogenic; label = '-' means molecules are non-carcinogenic

toxicology

Tellurium is in what type of bond?

SELECT DISTINCT T1.bond_type FROM bond AS T1 INNER JOIN connected AS T2 ON T1.bond_id = T2.bond_id INNER JOIN atom AS T3 ON T2.atom_id = T3.atom_id WHERE T3.element = 'te'

simple

type of bond refers to bond_type; Tellurium refers to element = 'te'

toxicology

What atoms are connected in single type bonds?

SELECT T2.atom_id, T2.atom_id2 FROM bond AS T1 INNER JOIN connected AS T2 ON T1.bond_id = T2.bond_id WHERE T1.bond_type = '-'

simple

single type bond refers to bond_type = '-';

toxicology

Indicate which atoms are connected in non-carcinogenic type molecules.

SELECT DISTINCT T1.atom_id FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id INNER JOIN connected AS T3 ON T1.atom_id = T3.atom_id WHERE T2.label = '-'

simple

label = '-' means molecules are non-carcinogenic

toxicology

Which element is the least numerous in non-carcinogenic molecules?

SELECT T.element FROM ( SELECT T1.element, COUNT(DISTINCT T1.molecule_id) FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.label = '-' GROUP BY T1.element ORDER BY COUNT(DISTINCT T1.molecule_id) ASC LIMIT 4 ) t

challenging

label = '-' means molecules are non-carcinogenic; element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium

toxicology

What type of bond is there between the atoms TR004_8 and TR004_20?

SELECT T1.bond_type FROM bond AS T1 INNER JOIN connected AS T2 ON T1.bond_id = T2.bond_id WHERE T2.atom_id = 'TR004_8' AND T2.atom_id2 = 'TR004_20' OR T2.atom_id2 = 'TR004_8' AND T2.atom_id = 'TR004_20'

moderate

type of bond refers to bond_type; between the atoms TR004_8 and TR004_20 refers to atom_id between atom_id = 'TR004_8' and atom_id = 'TR004_20';

toxicology

What type of label is not on molecules with atoms with tin?

SELECT DISTINCT T2.label FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.element != 'sn'

simple

tin refers to element ! = 'sn'; label = '+' mean molecules are carcinogenic; label = '-' means molecules are non-carcinogenic

toxicology

How many atoms with iodine and sulfur type elements are there in single bond molecules?

SELECT COUNT(DISTINCT CASE WHEN T1.element = 'i' THEN T1.atom_id ELSE NULL END) AS iodine_nums , COUNT(DISTINCT CASE WHEN T1.element = 's' THEN T1.atom_id ELSE NULL END) AS sulfur_nums FROM atom AS T1 INNER JOIN connected AS T2 ON T1.atom_id = T2.atom_id INNER JOIN bond AS T3 ON T2.bond_id = T3.bond_id WHERE T3.bond_type = '-'

challenging

with iodine element refer to element = 'i'; with sulfur element refers to element = 's'; single type bond refers to bond_type = '-';

toxicology

Identify all connected atoms with a triple bond.

SELECT T2.atom_id, T2.atom_id2 FROM bond AS T1 INNER JOIN connected AS T2 ON T1.bond_id = T2.bond_id WHERE T1.bond_type = '#'

simple

triple bond refers to bond_type = '#';

toxicology

Identify all the atoms that are connected to the atoms of the TR181 molecule.

SELECT T2.atom_id, T2.atom_id2 FROM atom AS T1 INNER JOIN connected AS T2 ON T2.atom_id = T1.atom_id WHERE T1.molecule_id = 'TR181'

simple

TR181 molecule refers to molecule_id = 'TR181'

toxicology

What percentage of carcinogenic-type molecules does not contain fluorine?

SELECT CAST(COUNT(DISTINCT CASE WHEN T1.element <> 'f' THEN T2.molecule_id ELSE NULL END) AS REAL) * 100 / COUNT(DISTINCT T2.molecule_id) FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.label = '+'

challenging

label = '+' mean molecules are carcinogenic; contain fluorine refers to element = 'f'; percentage = DIVIDE(SUM(element = 'f'), COUNT(molecule_id)) as percent where label = '+'

toxicology

What is the percentage of carcinogenic molecules in triple type bonds?

SELECT CAST(COUNT(DISTINCT CASE WHEN T2.label = '+' THEN T2.molecule_id ELSE NULL END) AS REAL) * 100 / COUNT(DISTINCT T2.molecule_id) FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id INNER JOIN bond AS T3 ON T2.molecule_id = T3.molecule_id WHERE T3.bond_type = '#'

challenging

label = '+' mean molecules are carcinogenic; triple bond refers to bond_type = '#'; percentage = DIVIDE(SUM(bond_type = '#'), COUNT(bond_id)) as percent where label = '+'

toxicology

Please list top three elements of the toxicology of the molecule TR000 in alphabetical order.

SELECT DISTINCT T.element FROM atom AS T WHERE T.molecule_id = 'TR000' ORDER BY T.element LIMIT 3

challenging

TR000 is the molecule id; element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium

toxicology

What are the atoms that are bonded in the molecule TR001 with the bond ID of TR001_2_6?

SELECT SUBSTR(T.bond_id, 1, 7) AS atom_id1 , T.molecule_id || SUBSTR(T.bond_id, 8, 2) AS atom_id2 FROM bond AS T WHERE T.molecule_id = 'TR001' AND T.bond_id = 'TR001_2_6'

simple

TR001 is the molecule id; TR001_2_6 is the bond id

toxicology

What is the difference between the number of molecules that are carcinogenic and those that are not?

SELECT COUNT(CASE WHEN T.label = '+' THEN T.molecule_id ELSE NULL END) - COUNT(CASE WHEN T.label = '-' THEN T.molecule_id ELSE NULL END) AS diff_car_notcar FROM molecule t

moderate

label = '+' means molecules are carcinogenic; label = '-' means molecules are non-carcinogenic; difference = SUBTRACT(SUM(label = '+'), SUM(label = '-'))

toxicology

What are the atom IDs of the bond TR_000_2_5?

SELECT T.atom_id FROM connected AS T WHERE T.bond_id = 'TR000_2_5'

simple

TR_000_2_5 is the bond id

toxicology

What are the bond IDs that have the same atom ID 2 of TR000_2?

SELECT T.bond_id FROM connected AS T WHERE T.atom_id2 = 'TR000_2'

simple

TR000_2 is the atom id; atom ID 2 refers to atom_id2

toxicology

Please list top five molecules that have double bonds in alphabetical order.

SELECT DISTINCT T.molecule_id FROM bond AS T WHERE T.bond_type = '=' ORDER BY T.molecule_id LIMIT 5

simple

double bond refers to bond_type = ' = ';

toxicology

What is the percentage of double bonds in the molecule TR008?

SELECT CAST(COUNT(CASE WHEN T.bond_type = '=' THEN T.bond_id ELSE NULL END) AS REAL) * 100 / COUNT(T.bond_id) FROM bond AS T WHERE T.molecule_id = 'TR008'

moderate

double bond refers to bond_type = ' = '; TR008 is the molecule id; percentage = DIVIDE(SUM(bond_type = ' = '), COUNT(bond_id)) as percent where molecule_id = 'TR008'

toxicology

What is the percentage of molecules that are carcinogenic?

SELECT CAST(COUNT(CASE WHEN T.label = '+' THEN T.molecule_id ELSE NULL END) AS REAL) * 100 / COUNT(T.molecule_id) FROM molecule t

simple

label = '+' mean molecules are carcinogenic; percentage = DIVIDE(SUM(label = '+'), COUNT(molecule_id)) as percent

toxicology

How much of the hydrogen in molecule TR206 is accounted for? Please provide your answer in percentage.

SELECT CAST(COUNT(CASE WHEN T.element = 'h' THEN T.atom_id ELSE NULL END) AS REAL) * 100 / COUNT(T.atom_id) FROM atom AS T WHERE T.molecule_id = 'TR206'

moderate

hydrogen refers to element = 'h'; TR206 is the molecule id; percentage = DIVIDE(SUM(element = 'h'), COUNT(atom_id)) as percent where molecule_id = 'TR206'

toxicology

What is the type of bond that molecule TR000 has when involved in any bonds?

SELECT DISTINCT T.bond_type FROM bond AS T WHERE T.molecule_id = 'TR000'

simple

type of bond refers to bond_type; TR000 is the molecule id

toxicology

What are the elements of the toxicology and label of molecule TR060?

SELECT DISTINCT T1.element, T2.label FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.molecule_id = 'TR060'

challenging

TR060 is the molecule id; label = '+' mean molecules are carcinogenic; label = '-' means molecules are non-carcinogenic; element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium

toxicology

Which bond type accounted for the majority of the bonds found in molecule TR018 and state whether or not this molecule is carcinogenic?

SELECT T.bond_type FROM ( SELECT T1.bond_type, COUNT(T1.molecule_id) FROM bond AS T1 WHERE T1.molecule_id = 'TR018' GROUP BY T1.bond_type ORDER BY COUNT(T1.molecule_id) DESC LIMIT 1 ) AS T

challenging

TR018 is the molecule id; majority of the bond found refers to MAX(COUNT(bond_type)); label = '+' mean molecules are carcinogenic; label = '-' means molecules are non-carcinogenic

toxicology

Please list top three molecules that have single bonds between two atoms and are not carcinogenic in alphabetical order.

SELECT DISTINCT T2.molecule_id FROM bond AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.bond_type = '-' AND T2.label = '-' ORDER BY T2.molecule_id LIMIT 3

moderate

label = '-' means molecules are not carcinogenic; single type bond refers to bond_type = '-'

toxicology

Please list top two bonds that happened with the molecule TR006 in alphabetical order.

SELECT DISTINCT T2.bond_id FROM atom AS T1 INNER JOIN connected AS T2 ON T1.atom_id = T2.atom_id WHERE T1.molecule_id = 'TR006' ORDER BY T2.bond_id LIMIT 2

simple

TR006 is the molecule id

toxicology

How many bonds which involved atom 12 does molecule TR009 have?

SELECT COUNT(T2.bond_id) FROM bond AS T1 INNER JOIN connected AS T2 ON T1.bond_id = T2.bond_id WHERE T1.molecule_id = 'TR009' AND T2.atom_id = T1.molecule_id || '_1' AND T2.atom_id2 = T1.molecule_id || '_2'

moderate

TR009 is the molecule id; molecule_id = 'TR009' means the bond_id LIKE 'TR009_%'; involved atom 12 refers to atom_id = 'TR009_12' or atom_id2 = 'TR009_12'

toxicology

How many molecules are carcinogenic and have the bromine element?

SELECT COUNT(DISTINCT T2.molecule_id) FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.label = '+' AND T1.element = 'br'

simple

label = '+' mean molecules are carcinogenic; have bromine element refers to element = 'br'

toxicology

What are the bond type and the atoms of the bond ID of TR001_6_9?

SELECT T1.bond_type, T2.atom_id, T2.atom_id2 FROM bond AS T1 INNER JOIN connected AS T2 ON T1.bond_id = T2.bond_id WHERE T2.bond_id = 'TR001_6_9'

moderate

double bond refers to bond_type = ' = '; single bond refers to bond_type = '-'; triple bond refers to bond_type = '#'; atoms refer to atom_id or atom_id2

toxicology

Which molecule does the atom TR001_10 belong to? Please state whether this molecule is carcinogenic or not.

SELECT T2.molecule_id , IIF(T2.label = '+', 'YES', 'NO') AS flag_carcinogenic FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.atom_id = 'TR001_10'

moderate

TR001_10 is the atom id; label = '+' mean molecules are carcinogenic

toxicology

How many molecules have a triple bond type?

SELECT COUNT(DISTINCT T.molecule_id) FROM bond AS T WHERE T.bond_type = '#'

simple

triple bond refers to bond_type = '#';

toxicology

How many connections does the atom 19 have?

SELECT COUNT(T.bond_id) FROM connected AS T WHERE SUBSTR(T.atom_id, -2) = '19'

simple

connections refers to bond_id; atom 19 refers to atom_id like 'TR%_19';

toxicology

List all the elements of the toxicology of the molecule "TR004".

SELECT DISTINCT T.element FROM atom AS T WHERE T.molecule_id = 'TR004'

challenging

TR004 is the molecule id; element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium

toxicology

How many of the molecules are not carcinogenic?

SELECT COUNT(T.molecule_id) FROM molecule AS T WHERE T.label = '-'

simple

label = '-' means molecules are non-carcinogenic

toxicology

Among all the atoms from 21 to 25, list all the molecules that are carcinogenic.

SELECT DISTINCT T2.molecule_id FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE SUBSTR(T1.atom_id, -2) BETWEEN '21' AND '25' AND T2.label = '+'

moderate

atoms from 21 to 25 refers to SUBSTRING(atom_id, 7, 2) between 21 and 25; label = '+' mean molecules are carcinogenic

toxicology

What are the bonds that have phosphorus and nitrogen as their atom elements?

SELECT T2.bond_id FROM atom AS T1 INNER JOIN connected AS T2 ON T1.atom_id = T2.atom_id WHERE T2.bond_id IN ( SELECT T3.bond_id FROM connected AS T3 INNER JOIN atom AS T4 ON T3.atom_id = T4.atom_id WHERE T4.element = 'p' ) AND T1.element = 'n'

moderate

have phosphorus as atom elements refers to element = 'p'; have nitrogen as atom elements refers to element = 'n'

toxicology

Is the molecule with the most double bonds carcinogenic?

SELECT T1.label FROM molecule AS T1 INNER JOIN ( SELECT T.molecule_id, COUNT(T.bond_type) FROM bond AS T WHERE T.bond_type = '=' GROUP BY T.molecule_id ORDER BY COUNT(T.bond_type) DESC LIMIT 1 ) AS T2 ON T1.molecule_id = T2.molecule_id

moderate

double bond refers to bond_type = ' = '; label = '+' mean molecules are carcinogenic

toxicology

What is the average number of bonds the atoms with the element iodine have?

SELECT CAST(COUNT(T2.bond_id) AS REAL) / COUNT(T1.atom_id) FROM atom AS T1 INNER JOIN connected AS T2 ON T1.atom_id = T2.atom_id WHERE T1.element = 'i'

moderate

atoms with the element iodine refers to element = 'i'; average = DIVIDE(COUND(bond_id), COUNT(atom_id)) where element = 'i'

toxicology

List the bond type and the bond ID of the atom 45.

SELECT T1.bond_type, T1.bond_id FROM bond AS T1 INNER JOIN connected AS T2 ON T1.bond_id = T2.bond_id WHERE SUBSTR(T2.atom_id, 7, 2) = '45'

moderate

bond ID of atom 45 refers to SUBSTR(atom_id, 7, 2) + 0 = 45; double bond refers to bond_type = ' = '; single bond refers to bond_type = '-'; triple bond refers to bond_type = '#';

toxicology

List all the elements of atoms that can not bond with any other atoms.

SELECT DISTINCT T.element FROM atom AS T WHERE T.element NOT IN ( SELECT DISTINCT T1.element FROM atom AS T1 INNER JOIN connected AS T2 ON T1.atom_id = T2.atom_id )

challenging

element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium; atoms cannot bond with other atoms means atom_id NOT in connected table;

toxicology

What are the atoms of the triple bond with the molecule "TR447"?

SELECT T2.atom_id, T2.atom_id2 FROM atom AS T1 INNER JOIN connected AS T2 ON T1.atom_id = T2.atom_id INNER JOIN bond AS T3 ON T2.bond_id = T3.bond_id WHERE T3.bond_type = '#' AND T3.molecule_id = 'TR447'

simple

TR447 is the molecule id; triple bond refers to bond_type = '#';

toxicology

What are the elements of the atoms of TR144_8_19?

SELECT T2.element FROM connected AS T1 INNER JOIN atom AS T2 ON T1.atom_id = T2.atom_id WHERE T1.bond_id = 'TR144_8_19'

challenging

TR144_8_19 is the bond id; element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium

toxicology

Of all the carcinogenic molecules, which one has the most double bonds?

SELECT T.molecule_id FROM ( SELECT T3.molecule_id, COUNT(T1.bond_type) FROM bond AS T1 INNER JOIN molecule AS T3 ON T1.molecule_id = T3.molecule_id WHERE T3.label = '+' AND T1.bond_type = '=' GROUP BY T3.molecule_id ORDER BY COUNT(T1.bond_type) DESC LIMIT 1 ) AS T

moderate

label = '+' mean molecules are carcinogenic; double bond refers to bond_type = ' = ';

toxicology

What is the least common element of all carcinogenic molecules?

SELECT T.element FROM ( SELECT T2.element, COUNT(DISTINCT T2.molecule_id) FROM molecule AS T1 INNER JOIN atom AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.label = '+' GROUP BY T2.element ORDER BY COUNT(DISTINCT T2.molecule_id) LIMIT 1 ) t

moderate

label = '+' mean molecules are carcinogenic

toxicology

What are the atoms that can bond with the atom that has the element lead?

SELECT T2.atom_id, T2.atom_id2 FROM atom AS T1 INNER JOIN connected AS T2 ON T1.atom_id = T2.atom_id WHERE T1.element = 'pb'

simple

atom that has the element lead refers to atom_id where element = 'pb'

toxicology

List the elements of all the triple bonds.

SELECT DISTINCT T3.element FROM bond AS T1 INNER JOIN connected AS T2 ON T1.bond_id = T2.bond_id INNER JOIN atom AS T3 ON T2.atom_id = T3.atom_id WHERE T1.bond_type = '#'

challenging

triple bond refers to bond_type = '#'; element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium

toxicology

What percentage of bonds have the most common combination of atoms' elements?

SELECT CAST((SELECT COUNT(T1.atom_id) FROM connected AS T1 INNER JOIN bond AS T2 ON T1.bond_id = T2.bond_id GROUP BY T2.bond_type ORDER BY COUNT(T2.bond_id) DESC LIMIT 1 ) AS REAL) * 100 / ( SELECT COUNT(atom_id) FROM connected )

moderate

DIVIDE(COUNT(bond_id), COUNT(atom_id where MAX(COUNT(atom_id)) ))

toxicology

What proportion of single bonds are carcinogenic?

SELECT CAST(COUNT(CASE WHEN T2.label = '+' THEN T1.bond_id ELSE NULL END) AS REAL) * 100 / COUNT(T1.bond_id) FROM bond AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.bond_type = '-'

moderate

single bond refers to bond_type = '-'; label = '+' mean molecules are carcinogenic; proportion = DIVIDE(SUM(label = '+'), COUNT(bond_id)) where bond_type = '-'

toxicology

Calculate the total atoms consisting of the element carbon and hydrogen.

SELECT COUNT(T.atom_id) FROM atom AS T WHERE T.element = 'c' OR T.element = 'h'

simple

consisting of element carbon and hydrogen refers to element in('c', 'h')

toxicology

List down atom id2 for atoms with element sulfur.

SELECT DISTINCT T2.atom_id2 FROM atom AS T1 INNER JOIN connected AS T2 ON T1.atom_id = T2.atom_id WHERE T1.element = 's'

simple

element sulfur refers to element = 's'

toxicology

What are the bond type for atoms with element Tin?

SELECT DISTINCT T3.bond_type FROM atom AS T1 INNER JOIN connected AS T2 ON T1.atom_id = T2.atom_id INNER JOIN bond AS T3 ON T3.bond_id = T2.bond_id WHERE T1.element = 'sn'

moderate

element Tin refers to element = 'sn'; double bond refers to bond_type = ' = '; single bond refers to bond_type = '-'; triple bond refers to bond_type = '#'

toxicology

How many elements are there for single bond molecules?

SELECT COUNT(DISTINCT T.element) FROM ( SELECT DISTINCT T2.molecule_id, T1.element FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id INNER JOIN bond AS T3 ON T2.molecule_id = T3.molecule_id WHERE T3.bond_type = '-' ) AS T

simple

single bond refers to bond_type = '-';

toxicology

Calculate the total atoms with triple-bond molecules containing the element phosphorus or bromine.

SELECT COUNT(T1.atom_id) FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id INNER JOIN bond AS T3 ON T2.molecule_id = T3.molecule_id WHERE T3.bond_type = '#' AND T1.element IN ('p', 'br')

moderate

triple bond refers to bond_type = '#'; phosphorus refers to element = 'p'; bromine refers to element = 'br'

toxicology

Write down bond id for molecules that are carcinogenic.

SELECT DISTINCT T1.bond_id FROM bond AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.label = '+'

simple

label = '+' mean molecules are carcinogenic

toxicology

Among the single bond molecule id, which molecules are not carcinogenic?

SELECT DISTINCT T1.molecule_id FROM bond AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.label = '-' AND T1.bond_type = '-'

simple

label = '-' means molecules are non-carcinogenic; single bond refers to bond_type = '-';

toxicology

What is the composition of element chlorine in percentage among the single bond molecules?

SELECT CAST(COUNT(CASE WHEN T.element = 'cl' THEN T.atom_id ELSE NULL END) AS REAL) * 100 / COUNT(T.atom_id) FROM ( SELECT T1.atom_id, T1.element FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id INNER JOIN bond AS T3 ON T2.molecule_id = T3.molecule_id WHERE T3.bond_type = '-' ) AS T

challenging

element chlorine refers to element = 'cl'; single bond refers to bond_type = '-'; percentage = DIVIDE(SUM(element = 'cl'), COUNT(atom_id)) as percent where bond_type = '-'

toxicology

What are the labels for TR000, TR001 and TR002?

SELECT molecule_id, T.label FROM molecule AS T WHERE T.molecule_id IN ('TR000', 'TR001', 'TR002')

simple

TR000, TR001 and TR002 are molecule id; label = '+' mean molecules are carcinogenic; label = '-' means molecules are non-carcinogenic

toxicology

List down the molecule id for non carcinogenic molecules.

SELECT T.molecule_id FROM molecule AS T WHERE T.label = '-'

simple

label = '-' means molecules are non-carcinogenic

toxicology

Calculate the total carcinogenic molecules for molecule id from TR000 to TR030.

SELECT COUNT(T.molecule_id) FROM molecule AS T WHERE T.molecule_id BETWEEN 'TR000' AND 'TR030' AND T.label = '+'

simple

label = '+' mean molecules are carcinogenic

toxicology

List down the bond type for molecules from molecule id TR000 to TR050.

SELECT T2.molecule_id, T2.bond_type FROM molecule AS T1 INNER JOIN bond AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.molecule_id BETWEEN 'TR000' AND 'TR050'

moderate

double bond refers to bond_type = ' = '; single bond refers to bond_type = '-'; triple bond refers to bond_type = '#';

toxicology

What are the elements for bond id TR001_10_11?

SELECT T2.element FROM connected AS T1 INNER JOIN atom AS T2 ON T1.atom_id = T2.atom_id WHERE T1.bond_id = 'TR001_10_11'

challenging

element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium

toxicology

How many bond id have element iodine?

SELECT COUNT(T3.bond_id) FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id INNER JOIN bond AS T3 ON T2.molecule_id = T3.molecule_id WHERE T1.element = 'i'

simple

iodine refers to element = 'i'

toxicology

Among the molecules with element Calcium, are they mostly carcinogenic or non carcinogenic?

SELECT T2.label FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.element = 'ca' GROUP BY T2.label ORDER BY COUNT(T2.label) DESC LIMIT 1

moderate

calcium refers to element = 'ca'; label = '+' mean molecules are carcinogenic; label = '-' means molecules are non-carcinogenic; MAX(label)

toxicology

Does bond id TR001_1_8 have both element of chlorine and carbon?

SELECT T2.bond_id, T2.atom_id2, T1.element AS flag_have_CaCl FROM atom AS T1 INNER JOIN connected AS T2 ON T2.atom_id = T1.atom_id WHERE T2.bond_id = 'TR001_1_8' AND (T1.element = 'c1' OR T1.element = 'c')

simple

chlorine refers to element = 'cl'; carbon refers to element = 'c'

toxicology

List down two molecule id of triple bond non carcinogenic molecules with element carbon.

SELECT DISTINCT T2.molecule_id FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id INNER JOIN bond AS T3 ON T2.molecule_id = T3.molecule_id WHERE T3.bond_type = '#' AND T1.element = 'c' AND T2.label = '-'

moderate

carbon refers to element = 'c'; triple bond refers to bond_type = '#'; label = '-' means molecules are non-carcinogenic

toxicology

What is the percentage of element chlorine in carcinogenic molecules?

SELECT CAST(COUNT( CASE WHEN T1.element = 'cl' THEN T1.element ELSE NULL END) AS REAL) * 100 / COUNT(T1.element) FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.label = '+'

moderate

chlorine refers to element = 'cl'; label = '+' mean molecules are carcinogenic; percentage = DIVIDE(SUM(element = 'pb'); COUNT(molecule_id)) as percentage where label = '+'

toxicology

List the toxicology elements associated with molecule TR001.

SELECT DISTINCT T.element FROM atom AS T WHERE T.molecule_id = 'TR001'

simple

TR001 is the molecule id

toxicology

Give me the molecule ID of the double bond type.

SELECT DISTINCT T.molecule_id FROM bond AS T WHERE T.bond_type = '='

simple

double bond refers to bond_type = ' = ';

toxicology

Write down the atom IDs of the first and second atoms of triple bond type molecules.

SELECT T2.atom_id, T2.atom_id2 FROM bond AS T1 INNER JOIN connected AS T2 ON T1.bond_id = T2.bond_id WHERE T1.bond_type = '#'

simple

first atom refers to atom_id; second atom refers to atom_id2; triple bond refers to bond_type = '#';

toxicology

What are the toxicology elements associated with bond ID TR005_16_26?

SELECT T1.element FROM atom AS T1 INNER JOIN connected AS T2 ON T1.atom_id = T2.atom_id WHERE T2.bond_id = 'TR005_16_26'

challenging

element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium

toxicology

How many of the single bond type molecules are non-carcinogenic?

SELECT COUNT(DISTINCT T2.molecule_id) FROM bond AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.label = '-' AND T1.bond_type = '-'

simple

label = '-' means molecules are non-carcinogenic; single bond refers to bond_type = '-';

toxicology

What is the label for bond ID TR001_10_11?

SELECT T2.label FROM bond AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.bond_id = 'TR001_10_11'

simple

label = '+' mean molecules are carcinogenic; label = '-' means molecules are non-carcinogenic

toxicology

Enumerate the bond ID of triple bond type molecules and tell me if they are carcinogenic or not.

SELECT DISTINCT T1.bond_id, T2.label FROM bond AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.bond_type = '#'

moderate

triple bond refers to bond_type = '#'; label = '+' mean molecules are carcinogenic; label = '-' means molecules are non-carcinogenic

toxicology

Tally the toxicology element of the 4th atom of each molecule that was carcinogenic.

SELECT DISTINCT T1.element FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.label = '+' AND SUBSTR(T1.atom_id, -1) = '4' AND LENGTH(T1.atom_id) = 7

challenging

label = '+' means molecules are carcinogenic; 4th atom of each molecule refers to substr(atom_id, 7, 1) = 4; element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium

toxicology

What is the ratio of Hydrogen elements in molecule ID TR006? Please indicate its label.

SELECT CAST(COUNT(CASE WHEN T.element = 'h' THEN T.atom_id ELSE NULL END) AS REAL) / COUNT(T.atom_id) FROM ( SELECT DISTINCT T1.atom_id, T1.element, T1.molecule_id, T2.label FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.molecule_id = 'TR006' ) AS T UNION ALL SELECT DISTINCT T3.label FROM ( SELECT DISTINCT T1.atom_id, T1.element, T1.molecule_id, T2.label FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.molecule_id = 'TR006' ) AS T3

challenging

hydrogen refers to element = 'h'; ratio = DIVIDE(SUM(element = 'h'), count(element)) where molecule_id = 'TR006' ; label = '+' mean molecules are carcinogenic; label = '-' means molecules are non-carcinogenic

toxicology

Identify whether the chemical compound that contains Calcium is carcinogenic.

SELECT T2.label AS flag_carcinogenic FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.element = 'ca'

moderate

calcium refers to element = 'ca'; label = '+' mean molecules are carcinogenic; label = '-' means molecules are non-carcinogenic;

toxicology

Determine the bond type that is formed in the chemical compound containing element Tellurium.

SELECT DISTINCT T2.bond_type FROM atom AS T1 INNER JOIN bond AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.element = 'te'

moderate

Tellurium refers to element = 'te'; double bond refers to bond_type = ' = '; single bond refers to bond_type = '-'; triple bond refers to bond_type = '#';

toxicology

Name chemical elements that form a bond TR001_10_11.

SELECT T1.element FROM atom AS T1 INNER JOIN connected AS T2 ON T1.atom_id = T2.atom_id INNER JOIN bond AS T3 ON T2.bond_id = T3.bond_id WHERE T3.bond_id = 'TR001_10_11'

challenging

element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium; TR001_10_11 is the bond id; molecule id refers to SUBSTR(bond_id, 1, 5); atom 1 refers to SUBSTR(bond_id, 7, 2); atom 2 refers to SUBSTR(bond_id, 10, 2)

toxicology

Among all chemical compounds identified in the database, what percent of compounds form a triple-bond.

SELECT CAST(COUNT(CASE WHEN T.bond_type = '#' THEN T.bond_id ELSE NULL END) AS REAL) * 100 / COUNT(T.bond_id) FROM bond AS T

simple

triple bond refers to bond_type = '#';

toxicology

Among all chemical compounds that contain molecule TR047, identify the percent that form a double-bond.

SELECT CAST(COUNT(CASE WHEN T.bond_type = '=' THEN T.bond_id ELSE NULL END) AS REAL) * 100 / COUNT(T.bond_id) FROM bond AS T WHERE T.molecule_id = 'TR047'

moderate

TR047 is the molecule id; double bond refers to bond_type = ' = '; percentage = DIVIDE(SUM(bond_type = ' = '), COUNT(all bond_id)) as percent where molecule_id = 'TR047'

toxicology

Identify whether the molecule that contains atom TR001_1 is carcinogenic.

SELECT T2.label AS flag_carcinogenic FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.atom_id = 'TR001_1'

simple

label = '+' mean molecules are carcinogenic;

toxicology

Is molecule TR151 carcinogenic?

SELECT T.label FROM molecule AS T WHERE T.molecule_id = 'TR151'

simple

label = '+' mean molecules are carcinogenic;

toxicology

Which toxic element can be found in the molecule TR151?

SELECT DISTINCT T.element FROM atom AS T WHERE T.molecule_id = 'TR151'

challenging

element = 'cl' means Chlorine; element = 'c' means Carbon; element = 'h' means Hydrogen; element = 'o' means Oxygen, element = 's' means Sulfur; element = 'n' means Nitrogen, element = 'p' means Phosphorus, element = 'na' means Sodium, element = 'br' means Bromine, element = 'f' means Fluorine; element = 'i' means Iodine; element = 'sn' means Tin; element = 'pb' means Lead; element = 'te' means Tellurium; element = 'ca' means Calcium

toxicology

How many chemical compounds in the database are identified as carcinogenic.

SELECT COUNT(T.molecule_id) FROM molecule AS T WHERE T.label = '+'

simple

label = '+' mean molecules are carcinogenic;

toxicology

Identify the atoms belong to the molecule with ID between TR010 to TR050 that contain the element carbon.

SELECT T.atom_id FROM atom AS T WHERE T.molecule_id BETWEEN 'TR010' AND 'TR050' AND T.element = 'c'

simple

carbon refers to element = 'c'; between TR010 to TR050 refers to substr(molecule_id, 3, 3)>10 AND substr(molecule_id, 3, 3) < 50

toxicology

How many atoms belong to the molecule labeled with carcinogenic compounds?

SELECT COUNT(T1.atom_id) FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.label = '+'

simple

label = '+' mean molecules are carcinogenic;

toxicology

Which bond ids are double-bond with carcinogenic compound?

SELECT T1.bond_id FROM bond AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.label = '+' AND T1.bond_type = '='

simple

label = '+' mean molecules are carcinogenic; double bond refers to bond_type = ' = ';

toxicology

How many atoms belong to the molecule that element is hydrogen and labeled with carcinogenic compound?

SELECT COUNT(T1.atom_id) AS atomnums_h FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.label = '+' AND T1.element = 'h'

simple

label = '+' mean molecules are carcinogenic; hydrogen refers to element = h'

toxicology

Indicate the molecule id is belonging to the TR00_1_2 bond that has the first atom named TR00_1.

SELECT T2.molecule_id, T2.bond_id, T1.atom_id FROM connected AS T1 INNER JOIN bond AS T2 ON T1.bond_id = T2.bond_id WHERE T1.atom_id = 'TR000_1' AND T2.bond_id = 'TR000_1_2'

simple

toxicology

Among the atoms that contain element carbon, which one does not contain compound carcinogenic?

SELECT T1.atom_id FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.element = 'c' AND T2.label = '-'

simple

label = '-' means molecules are non-carcinogenic; carbon refers to element = 'c'

toxicology

Calculate the percentage of molecules containing carcinogenic compounds that element is hydrogen.

SELECT CAST(COUNT(CASE WHEN T1.element = 'h' THEN T2.molecule_id ELSE NULL END) AS REAL) * 100 / COUNT(T2.molecule_id) FROM atom AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T2.label = '+'

moderate

hydrogen refers to element = 'h'; label = '+' mean molecules are carcinogenic; percentage = DIVIDE(SUM(label = '+' and element = 'h'), COUNT(molecule_id)) * 100.0

toxicology

Is molecule TR124 carcinogenic?

SELECT T.label FROM molecule AS T WHERE T.molecule_id = 'TR124'

simple

label = '+' mean molecules are carcinogenic;