-- DBMS: bigquery
CREATE TABLE `bigquery-public-data.ebi_chembl.compound_structures_30`
(
  molregno INT64 NOT NULL OPTIONS(description="Internal Primary Key for the compound structure and foreign key to molecule_dictionary table"),
  molfile STRING OPTIONS(description="MDL Connection table representation of compound"),
  standard_inchi STRING OPTIONS(description="IUPAC standard InChI for the compound"),
  standard_inchi_key STRING NOT NULL OPTIONS(description="IUPAC standard InChI key for the compound"),
  canonical_smiles STRING OPTIONS(description="Canonical smiles, generated using RDKit")
);

INSERT INTO `bigquery-public-data.ebi_chembl.compound_structures_30` (molregno, molfile, standard_inchi, standard_inchi_key, canonical_smiles) VALUES (297933, '\n     RDKit          2D\n\n117124  0  0  1  0  0  0  0  0999 V2000\n   -0.4750   -1.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8583   -1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.2208   -1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.0333    1.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4458    0.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5500   -1.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7167   -1.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7167   -1.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.2333    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0708   -2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3292    0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4167    2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3167   -0.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.2708   -0.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8000    2.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0875   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3792    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.0833   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4500    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9792   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7500   -2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4917    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3625    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.7833    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0167    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4250   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0167    3.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3250   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.8458   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3917    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3208    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8750   -3.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0417   -2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1750   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3833   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.0708    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1667    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.8042   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4000   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3542    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.1458    2.4625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7750    2.6208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5833    0.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4750   -3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3125    3.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4208   -2.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4792    3.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.5958    1.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0833   -2.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2667   -2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4208   -1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7792    0.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.8458    0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3042   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7417    2.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3875   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7917    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3208   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6833    3.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4833    2.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3833    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.9833    2.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.9958   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0417    3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5542    0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9667   -0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8333   -4.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5625   -0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.1833    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0667   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0542    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.7833    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.4583    2.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6625    3.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8833   -3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.5625   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0750    5.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7583    1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3375    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4042    4.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.1250   -3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3000   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2958    4.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5542    3.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.4167    4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2833    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1958   -3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6208   -2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.7458   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0792    5.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0375    0.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0250   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4583   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3625    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1750   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3542    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.3958   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7375    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.7833   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0000   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1542   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7542    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9542    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.4000   -4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1333   -3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7167   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8000   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9542   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.1708   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.3833   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3792   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.4625   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7792   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.4103    0.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2717   -0.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3996   -2.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0\n  3  2  1  0\n  4  9  1  0\n  5 19  1  0\n  6  3  1  0\n  7 26  1  0\n  8 28  1  0\n  9 23  1  0\n 10  1  1  0\n 11 30  1  0\n 12 15  1  0\n 13 34  1  0\n 14 18  1  0\n 15 37  1  0\n 16  8  1  0\n 17 13  1  0\n 18 29  1  0\n 19 35  1  0\n 20  7  1  0\n 21 38  1  0\n 22 11  1  0\n 23  5  1  0\n 24  4  1  0\n 25 12  1  0\n 26 16  1  0\n 25 27  1  1\n 28 10  1  0\n 29  6  1  0\n 30 17  1  0\n 31 27  1  0\n 32 33  1  0\n 33 21  2  0\n 34 20  1  0\n 35 14  1  0\n 24 36  1  6\n 37 22  1  0\n 26 38  1  1\n 39 21  1  0\n 40 68  1  0\n 41 60  1  0\n 42 41  1  0\n 43 72  1  0\n 44 39  2  0\n 45 31  1  0\n 46  3  2  0\n 47 12  2  0\n 48  9  2  0\n 49 10  2  0\n 50 16  2  0\n 51 18  2  0\n 52 17  2  0\n 53 19  2  0\n 54 20  2  0\n 55 22  2  0\n 28 56  1  1\n 30 57  1  6\n 29 58  1  1\n 59 31  2  0\n 24 60  1  0\n 61 42  1  0\n 62 36  2  0\n  2 63  1  0\n 45 64  1  0\n 65 40  2  0\n 34 66  1  0\n 67 75  1  0\n 68 66  1  0\n 35 69  1  0\n 70 56  1  0\n 71 64  1  0\n 72 69  1  0\n 73 36  1  0\n 45 74  1  1\n 75 76  1  0\n 76 89  2  0\n 77 87  1  0\n 23 78  1  1\n 79 58  1  0\n 80 57  1  0\n 81 71  2  0\n 82 70  1  0\n 83 70  2  0\n 84 71  1  0\n 85 97  1  0\n 86 81  1  0\n 87 84  2  0\n 88 82  2  0\n 89 83  1  0\n 63 90  1  6\n 91 77  1  0\n 92 78  1  0\n 93 39  1  0\n 94 67  1  0\n 37 95  1  6\n 96 44  1  0\n 97104  1  0\n 98 63  1  0\n 99 80  1  0\n100 79  2  0\n101 79  1  0\n102 80  2  0\n103 95  1  0\n104103  1  0\n105 94  1  0\n106 94  1  0\n107 93  2  0\n108107  1  0\n109 99  2  0\n110100  1  0\n111101  2  0\n112102  1  0\n113111  1  0\n114112  2  0\n 76 88  1  0\n 32 44  1  0\n113110  2  0\n 40 43  1  0\n108 96  2  0\n114109  1  0\n 25 61  1  0\n 77 86  2  0\n 35115  1  1\n 34116  1  6\n  2117  1  1\nM  END', 'InChI=1S/C79H102N16O17S2/c1-44(2)83-39-50-23-21-49(22-24-50)37-61-75(107)95-67(45(3)97)78(110)91-60(36-47-16-8-5-9-17-47)73(105)87-58-31-33-82-66(99)30-29-57(70(102)90-62(74(106)89-61)38-51-40-84-55-19-11-10-18-53(51)55)86-72(104)59(35-46-14-6-4-7-15-46)88-69(101)56(20-12-13-32-80)85-77(109)64(93-68(100)54(81)34-48-25-27-52(98)28-26-48)42-113-114-43-65(79(111)112)94-76(108)63(41-96)92-71(58)103/h4-11,14-19,21-28,40,44-45,54,56-65,67,83-84,96-98H,12-13,20,29-39,41-43,80-81H2,1-3H3,(H,82,99)(H,85,109)(H,86,104)(H,87,105)(H,88,101)(H,89,106)(H,90,102)(H,91,110)(H,92,103)(H,93,100)(H,94,108)(H,95,107)(H,111,112)/t45-,54+,56-,57-,58+,59-,60+,61+,62+,63+,64-,65+,67-/m1/s1', 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