-- DBMS: bigquery
CREATE TABLE `bigquery-public-data.ebi_chembl.compound_structures_33`
(
  molregno STRING,
  molfile STRING,
  standard_inchi STRING,
  standard_inchi_key STRING,
  canonical_smiles STRING
);

INSERT INTO `bigquery-public-data.ebi_chembl.compound_structures_33` (molregno, molfile, standard_inchi, standard_inchi_key, canonical_smiles) VALUES ('1817726', '\n     RDKit          2D\n\n 46 43  0  0  0  0  0  0  0  0999 V2000\n   13.8084  -13.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.5161  -13.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   15.2238  -13.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.9315  -13.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   15.2238  -14.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5621  -13.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2698  -13.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.9775  -13.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6852  -13.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.3930  -13.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.1007  -13.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3159  -13.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0236  -13.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6082  -13.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9005  -13.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1927  -13.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9005  -14.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7313  -13.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4390  -13.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1467  -13.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8544  -13.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.9315  -12.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.6392  -11.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.4538  -11.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.0452  -11.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8342   -8.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5419   -8.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1265   -8.5269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8342   -9.7526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1243   -9.3399    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2496   -8.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5419   -7.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6342   -8.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3419   -8.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9265   -8.3783    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6342   -9.6041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9243   -9.1913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0496   -8.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3419   -7.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.4300   -8.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.1377   -8.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.7223   -8.0068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n   13.4300   -9.2326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n   12.7201   -8.8199    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n   14.8454   -8.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.1377   -7.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0\n  2  3  1  0\n  3  4  1  0\n  3  5  2  0\n  6  7  1  0\n  7  8  1  0\n  8  9  1  0\n  9 10  1  0\n 10 11  1  0\n 12 13  1  0\n 12 14  1  0\n 14 15  1  0\n 15 16  1  0\n 15 17  2  0\n 13 18  1  0\n 18 19  1  0\n 19 20  1  0\n 20 21  1  0\n 21  6  1  0\n 11  1  1  0\n  4 22  1  0\n 22 23  1  0\n 24 23  1  0\n 25 24  1  0\n 23 25  1  0\n 26 27  1  0\n 26 28  1  0\n 26 29  1  0\n 26 30  1  0\n 27 31  1  0\n 27 32  2  0\n 33 34  1  0\n 33 35  1  0\n 33 36  1  0\n 33 37  1  0\n 34 38  1  0\n 34 39  2  0\n 40 41  1  0\n 40 42  1  0\n 40 43  1  0\n 40 44  1  0\n 41 45  1  0\n 41 46  2  0\nM  END', 'InChI=1S/C18H39N7.3C2HF3O2/c19-17(20)23-13-7-3-1-5-11-22-12-6-2-4-8-14-24-18(21)25-15-16-9-10-16;3*3-2(4,5)1(6)7/h16,22H,1-15H2,(H4,19,20,23)(H3,21,24,25);3*(H,6,7)', 'WEHPOXLDKORVEU-UHFFFAOYSA-N', 'N=C(N)NCCCCCCNCCCCCCNC(=N)NCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F'), ('4781', '\n     RDKit          2D\n\n 20 22  0  0  0  0  0  0  0  0999 V2000\n    4.9792   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2667   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6042   -0.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2667    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9875   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4417    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5500   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2625   -2.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5417   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6875    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8292   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8292   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7000   -2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2792    1.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1167   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1167   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5125    1.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4042   -2.2417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\n    6.9167    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.7417    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  1  1  0\n  4  3  2  0\n  5  1  1  0\n  6  2  2  0\n  7  2  1  0\n  8  5  2  0\n  9  8  1  0\n 10  4  1  0\n 11  9  2  0\n 12  7  2  0\n 13  5  1  0\n 14 10  2  0\n 15 11  1  0\n 16 12  1  0\n 17 10  1  0\n 18 15  1  0\n 19 17  1  0\n 20 19  1  0\n  6  4  1  0\n  9  7  1  0\n 15 16  2  0\nM  END', 'InChI=1S/C13H10ClN3O3/c1-2-20-12(18)10-6-11-8-4-3-7(14)5-9(8)15-13(19)17(11)16-10/h3-6H,2H2,1H3,(H,15,19)', 'POHHAHKKMVNUPA-UHFFFAOYSA-N', 'CCOC(=O)c1cc2c3ccc(Cl)cc3nc(O)n2n1'), ('8164', '\n     RDKit          2D\n\n 20 22  0  0  0  0  0  0  0  0999 V2000\n   -0.5125   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0375   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0667   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5125   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5583   -1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5167   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0042   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5917   -0.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0333   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5208   -2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0333   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5292   -0.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0292   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5583   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0542   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5125   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0625    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0417   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5292   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  2  0\n  3  1  1  0\n  4 13  1  0\n  5  1  1  0\n  6  3  1  0\n  7  2  1  0\n  8  2  1  0\n  9  4  2  0\n 10  3  2  0\n 11 10  1  0\n 12  5  2  0\n 13 14  1  0\n 14 17  1  0\n 15 12  1  0\n 16 20  2  0\n 17  7  1  0\n 18  4  1  0\n 19  7  2  0\n 20  8  1  0\n  6 15  1  0\n  8 11  2  0\n 16 19  1  0\nM  END', 'InChI=1S/C17H17NO2/c1-12(19)18-10-9-14-5-2-4-13-7-8-16-15(17(13)14)6-3-11-20-16/h2-8H,9-11H2,1H3,(H,18,19)', 'FTZVUKIJZSOGMD-UHFFFAOYSA-N', 'CC(=O)NCCc1cccc2ccc3c(c12)C=CCO3'), ('11115', '\n     RDKit          2D\n\n 24 27  0  0  0  0  0  0  0  0999 V2000\n    1.6500   -5.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4042   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.9792   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5792   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3167   -5.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4542   -5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0125   -4.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9542   -3.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0375   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4958   -5.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4500   -7.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7667   -4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7708   -4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0375   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3125   -3.4167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8167   -5.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8917   -7.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2917   -6.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8250   -8.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1167   -6.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5125   -6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0417   -7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0625   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8667   -6.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  2  0\n  3  1  1  0\n  4  2  1  0\n  5  3  1  0\n  6  1  1  0\n  7  6  1  0\n  8  2  1  0\n  9  4  2  0\n 10  5  2  0\n 11 19  2  0\n 12  7  1  0\n 13  9  1  0\n 14 10  1  0\n 15 13  1  0\n 16  7  1  0\n 17 20  1  0\n 18 21  2  0\n 19 22  1  0\n 20 24  1  0\n 21 17  1  0\n 22 17  2  0\n 23 16  1  0\n 24 23  1  0\n  4  5  1  0\n 12  8  1  0\n 13 14  2  0\n 11 18  1  0\nM  END', 'InChI=1S/C20H22FN3/c21-16-4-5-19-18(13-16)17-8-12-24(14-20(17)23-19)11-2-1-3-15-6-9-22-10-7-15/h4-7,9-10,13,23H,1-3,8,11-12,14H2', 'OHEFAVHDCYKXAO-UHFFFAOYSA-N', 'Fc1ccc2[nH]c3c(c2c1)CCN(CCCCc1ccncc1)C3'), ('1832199', '\n     RDKit          2D\n\n 27 30  0  0  0  0  0  0  0  0999 V2000\n    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.5972   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.8056   -3.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.3371   -5.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.8371   -5.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3786   -3.8595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.0391   -6.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9498   -6.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5517   -7.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6650   -9.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2694  -10.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7606  -10.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.6473   -9.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0429   -8.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.3653  -11.9890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4805  -13.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0871  -14.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.5785  -14.7329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.4633  -13.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -4.8567  -12.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -5.0637  -15.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0\n  2  3  1  0\n  3  4  2  0\n  4  5  1  0\n  5  6  2  0\n  6  1  1  0\n  5  7  1  0\n  7  8  1  0\n  8  9  2  0\n  9 10  1  0\n 10 11  1  0\n 11 12  1  0\n 12  8  1  0\n 10 13  2  0\n 11 14  2  0\n 14 15  1  0\n 15 16  2  0\n 16 17  1  0\n 17 18  2  0\n 18 19  1  0\n 19 20  2  0\n 20 15  1  0\n 18 21  1  0\n 21 22  1  0\n 21 26  1  0\n 22 23  1  0\n 23 24  1  0\n 24 25  1  0\n 25 26  1  0\n 24 27  1  0\nM  END', 'InChI=1S/C21H22N4OS/c1-24-11-13-25(14-12-24)18-9-7-16(8-10-18)15-19-20(26)23-21(27-19)22-17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,22,23,26)/b19-15+', 'IZYJNKDFJGRFET-XDJHFCHBSA-N', 'CN1CCN(c2ccc(/C=C3/SC(Nc4ccccc4)=NC3=O)cc2)CC1');