17753917
  -OEChem-10051719563D

 40 40  0     1  0  0  0  0  0999 V2000
   -1.2589    0.2597    1.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -3.1638    0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    1.8523   -1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    4.2260    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    1.1380   -0.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664   -0.9428    0.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -1.0639   -1.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -0.0825    0.3684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9963   -0.8504   -0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3190   -2.1890    0.4065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2340   -0.2610   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    1.0811   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -0.7158   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -0.3096    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    2.2500   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895   -2.7693    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -0.9186    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -0.7366   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    3.1962    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -0.2378   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -2.0613    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910   -1.8065   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.2961   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.7828    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    1.9056   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    2.7832   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -1.5046   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -0.1660   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    0.6396    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667   -3.0283   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -3.6963    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882   -2.0648    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -2.0063    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -0.5003    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.7063    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988   -1.8246   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149   -0.2843   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -0.4186    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -3.9750    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    2.9555    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 39  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02488

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WOCXRZLDLXIZRL-UBHAPETDSA-N/SDF?record_type=3d

> <SMILES>
[H][C@](C)(O)[C@]([H])(N)[C@@]1(O)N=C(CC(C)C)C(=O)N1CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O4/c1-7(2)6-9-11(18)15(4-5-16)12(19,14-9)10(13)8(3)17/h5,7-8,10,17,19H,4,6,13H2,1-3H3/t8-,10+,12-/m1/s1

> <INCHI_KEY>
WOCXRZLDLXIZRL-UBHAPETDSA-N

> <FORMULA>
C12H21N3O4

> <MOLECULAR_WEIGHT>
271.3128

> <EXACT_MASS>
271.153206175

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.765129749288905

> <JCHEM_AVERAGE_POLARIZABILITY>
27.608975835142747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetaldehyde

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.544035348999999

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.827399127057268

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.089408153705971

> <JCHEM_PKA_STRONGEST_BASIC>
7.514969041041198

> <JCHEM_POLAR_SURFACE_AREA>
116.22000000000001

> <JCHEM_REFRACTIVITY>
68.9443

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$