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200

toxicology

Find the triple-bonded molecules which are carcinogenic.

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

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

201

toxicology

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

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

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

202

toxicology

How many triple type bonds are there?

triple type bonds refers to bond_type = '#'

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

simple

203

toxicology

In how many atoms is there no bromine?

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

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

simple

204

toxicology

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

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

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

simple

205

toxicology

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

carbon refers to element = 'c';

SELECT T.molecule_id FROM atom AS T WHERE T.element = 'c'

simple

206

toxicology

What elements are in the TR004_8_9 bond atoms?

TR004_8_9 bond atoms refers to bond_id = 'TR004_8_9';

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

207

toxicology

What elements are in a double type bond?

double type bond refers to bond_type = '=';

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

208

toxicology

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

with hydrogen refers to element = 'h'; label most numerous in atoms refers to MAX(COUNT(label));

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

209

toxicology

Chlorine is in what type of bond?

type of bond refers to bond_type; chlorine refers to element = 'cl'

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 = 'cl'

simple

210

toxicology

What atoms are connected in single type bonds?

single type bond refers to bond_type = '-';

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

211

toxicology

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

label = '-' means molecules are non-carcinogenic

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

212

toxicology

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

label = '-' means molecules are non-carcinogenic; least numerous refers to MIN(COUNT(element));

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 1) t

challenging

213

toxicology

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

type of bond refers to bond_type; between the atoms TR004_8 and TR004_20 refers to atom_id = 'TR004_8' AND atom_id2 = 'TR004_20' OR another way around

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

214

toxicology

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

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

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

215

toxicology

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

with iodine element refer to element = 'i'; with sulfur element refers to element = 's'; single type bond refers to bond_type = '-'; Should consider the distinct atoms when counting;

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

216

toxicology

Identify all connected atoms with a triple bond.

triple bond refers to bond_type = '#';

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

217

toxicology

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

TR181 molecule refers to molecule_id = 'TR181'

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

218

toxicology

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

label = '+' mean molecules are carcinogenic; contain fluorine refers to element = 'f'; percentage = DIVIDE(SUM(element = 'f') * 100, COUNT(molecule_id)) where label = '+'; Should consider the distinct atoms when counting;

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

219

toxicology

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

label = '+' mean molecules are carcinogenic; triple bond refers to bond_type = '#'; percentage = DIVIDE(SUM(bond_type = '#') * 100, COUNT(bond_id)) as percent where label = '+'

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

220

toxicology

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

TR000 is the molecule id;

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

challenging

221

toxicology

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

TR001 is the molecule id; TR001_2_6 is the bond id

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

222

toxicology

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

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

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

223

toxicology

What are the atom IDs of the bond TR000_2_5?

TR000_2_5 is the bond id

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

simple

224

toxicology

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

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

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

simple

225

toxicology

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

double bond refers to bond_type = ' = ';

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

simple

226

toxicology

What is the percentage of double bonds in the molecule TR008? Please provide your answer as a percentage with five decimal places.

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'

SELECT ROUND(CAST(COUNT(CASE WHEN T.bond_type = '=' THEN T.bond_id ELSE NULL END) AS REAL) * 100 / COUNT(T.bond_id),5) FROM bond AS T WHERE T.molecule_id = 'TR008'

moderate

227

toxicology

What is the percentage of molecules that are carcinogenic? Please provide your answer as a percentage with three decimal places.

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

SELECT ROUND(CAST(COUNT(CASE WHEN T.label = '+' THEN T.molecule_id ELSE NULL END) AS REAL) * 100 / COUNT(T.molecule_id),3) FROM molecule t

simple

228

toxicology

How much of the hydrogen in molecule TR206 is accounted for? Please provide your answer as a percentage with four decimal places.

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

SELECT ROUND(CAST(COUNT(CASE WHEN T.element = 'h' THEN T.atom_id ELSE NULL END) AS REAL) * 100 / COUNT(T.atom_id),4) FROM atom AS T WHERE T.molecule_id = 'TR206'

moderate

229

toxicology

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

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

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

simple

230

toxicology

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

TR060 is the molecule id;

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

231

toxicology

Which bond type accounted for the majority of the bonds found in molecule TR010 and state whether or not this molecule is carcinogenic?

TR010 is the molecule id; majority of the bond found refers to MAX(COUNT(bond_type));

SELECT T.bond_type FROM ( SELECT T1.bond_type, COUNT(T1.molecule_id) FROM bond AS T1 WHERE T1.molecule_id = 'TR010' GROUP BY T1.bond_type ORDER BY COUNT(T1.molecule_id) DESC LIMIT 1 ) AS T

challenging

232

toxicology

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

label = '-' means molecules are not carcinogenic; single type bond refers to bond_type = '-'; list top three molecules refers to return molecule_id and order by molecule_id;

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

233

toxicology

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

TR006 is the molecule id

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

234

toxicology

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

TR009 is the molecule id; involved atom 12 refers to atom_id = 'TR009_12' or atom_id2 = 'TR009_12'

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

235

toxicology

How many molecules are carcinogenic and have the bromine element?

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

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

236

toxicology

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

atoms refer to atom_id or atom_id2

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

237

toxicology

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

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

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

238

toxicology

How many molecules have a triple bond type?

triple bond refers to bond_type = '#';

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

simple

239

toxicology

How many connections does the atom 19 have?

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

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

simple

240

toxicology

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

TR004 is the molecule id;

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

challenging

241

toxicology

How many of the molecules are not carcinogenic?

label = '-' means molecules are non-carcinogenic

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

simple

242

toxicology

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

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

243

toxicology

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

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

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

244

toxicology

Is the molecule with the most double bonds carcinogenic?

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

245

toxicology

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

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

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

246

toxicology

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

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 = '#';

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

247

toxicology

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

atoms cannot bond with other atoms means atom_id NOT in connected table;

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

248

toxicology

What are the atoms of the triple bond with the molecule "TR041"?

TR041 is the molecule id; triple bond refers to bond_type = '#';

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 = 'TR041'

simple

249

toxicology

What are the elements of the atoms of TR144_8_19?

TR144_8_19 is the bond id;

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

250

toxicology

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

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

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

251

toxicology

What is the least common element of all carcinogenic molecules?

label = '+' mean molecules are carcinogenic

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

252

toxicology

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

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

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

253

toxicology

List the elements of all the triple bonds.

triple bond refers to bond_type = '#';

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

254

toxicology

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

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

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

255

toxicology

What proportion of single bonds are carcinogenic? Please provide your answer as a percentage with five decimal places.

single bond refers to bond_type = '-'; label = '+' mean molecules are carcinogenic; proportion = DIVIDE(SUM(label = '+') * 100, COUNT(bond_id)) where bond_type = '-'

SELECT ROUND(CAST(COUNT(CASE WHEN T2.label = '+' THEN T1.bond_id ELSE NULL END) AS REAL) * 100 / COUNT(T1.bond_id),5) FROM bond AS T1 INNER JOIN molecule AS T2 ON T1.molecule_id = T2.molecule_id WHERE T1.bond_type = '-'

moderate

256

toxicology

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

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

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

simple

257

toxicology

List down atom id2 for atoms with element sulfur.

element sulfur refers to element = 's'

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

258

toxicology

What are the bond type for atoms with element Tin?

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

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

259

toxicology

How many elements are there for single bond molecules?

single bond refers to bond_type = '-';

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

260

toxicology

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

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

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

261

toxicology

Write down bond id for molecules that are carcinogenic.

label = '+' mean molecules 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

262

toxicology

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

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

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

263

toxicology

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

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 = '-'

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

264

toxicology

What are the labels for TR000, TR001 and TR002?

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

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

simple

265

toxicology

List down the molecule id for non carcinogenic molecules.

label = '-' means molecules are non-carcinogenic

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

simple

266

toxicology

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

label = '+' mean molecules are carcinogenic

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

simple

267

toxicology

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

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

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

268

toxicology

What are the elements for bond id TR001_10_11?

TR001_10_11 is the bond id;

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

269

toxicology

How many bond id have element iodine?

iodine refers to element = 'i'

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

270

toxicology

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

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

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

271

toxicology

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

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

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

272

toxicology

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

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

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

273

toxicology

What is the percentage of element chlorine in carcinogenic molecules?

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

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

274

toxicology

List the toxicology elements associated with molecule TR001.

TR001 is the molecule id

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

simple

275

toxicology

Give me the molecule ID of the double bond type.

double bond refers to bond_type = ' = ';

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

simple

276

toxicology

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

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

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

277

toxicology

What are the toxicology elements associated with bond ID TR000_1_2?

TR000_1_2 is the bond id;

SELECT T1.element FROM atom AS T1 INNER JOIN connected AS T2 ON T1.atom_id = T2.atom_id WHERE T2.bond_id = 'TR000_1_2'

challenging

278

toxicology

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

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

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

279

toxicology

What is the label for bond ID TR001_10_11?

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

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

280

toxicology

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

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

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

281

toxicology

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

label = '+' means molecules are carcinogenic; 4th atom of each molecule refers to substr(atom_id, 7, 1) = '4';

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

282

toxicology

What is the ratio of Hydrogen elements in molecule ID TR006? List the ratio with its label.

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

WITH SubQuery AS (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') SELECT CAST(COUNT(CASE WHEN element = 'h' THEN atom_id ELSE NULL END) AS REAL) / (CASE WHEN COUNT(atom_id) = 0 THEN NULL ELSE COUNT(atom_id) END) AS ratio, label FROM SubQuery GROUP BY label

challenging

283

toxicology

Identify whether the chemical compound that contains Calcium is carcinogenic.

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

284

toxicology

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

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

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

moderate

285

toxicology

Name chemical elements that form a bond TR001_10_11.

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)

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

286

toxicology

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

triple bond refers to bond_type = '#';

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

287

toxicology

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

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'

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

288

toxicology

Identify whether the molecule that contains atom TR001_1 is carcinogenic.

label = '+' mean molecules are 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

289

toxicology

Is molecule TR151 carcinogenic?

label = '+' mean molecules are carcinogenic;

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

simple

290

toxicology

Which toxic element can be found in the molecule TR151?

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

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

challenging

291

toxicology

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

label = '+' mean molecules are carcinogenic;

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

simple

292

toxicology

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

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

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

simple

293

toxicology

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

label = '+' mean molecules are carcinogenic;

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

294

toxicology

Which bond ids are double-bond with carcinogenic compound?

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

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

295

toxicology

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

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

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

296

toxicology

Indicate the molecule id is belonging to the TR000_1_2 bond that has the first atom named TR000_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

297

toxicology

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

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

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

298

toxicology

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

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

SELECT CAST(COUNT(CASE WHEN T1.element = 'h' AND T2.label = '+' 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

moderate

299

toxicology

Is molecule TR124 carcinogenic?

label = '+' mean molecules are carcinogenic;

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

simple