11267350
  -OEChem-10051721273D

 42 44  0     1  0  0  0  0  0999 V2000
    0.1861   -1.4457   -2.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -1.4513    2.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358    2.1847    0.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355    2.1866   -0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -1.3016   -0.7374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -1.3031    0.7351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -0.7174    0.5867 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2531   -0.7161   -0.5878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6023   -1.0710    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -1.0686   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -1.2292   -1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -1.2322    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -0.2011    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -0.1998   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    0.9889    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    0.9915   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -0.6033   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953   -0.6043    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376    1.7942    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.7958   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169    0.2021   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171    0.2001    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7384    1.4000    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381    1.4008   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    0.3691    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    0.3702   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -0.9511    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -0.9465   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -2.1297    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -2.1277   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.5816   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -1.5842    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    1.3057    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    1.3100   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634   -1.5389   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635   -1.5408    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    2.7260    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    2.7286   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9606   -0.1108   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609   -0.1147    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8219    2.9740    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8216    2.9747   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 23  1  0  0  0  0
  3 41  1  0  0  0  0
  4 24  1  0  0  0  0
  4 42  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 24  2  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08761

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC2=CC=C(O)C=C2)NC(=O)[C@]([H])(CC2=CC=C(O)C=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1

> <INCHI_KEY>
NGPCLOGFGKJCBP-HOTGVXAUSA-N

> <FORMULA>
C18H18N2O4

> <MOLECULAR_WEIGHT>
326.3465

> <EXACT_MASS>
326.126657074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00820095029079262

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23251816562758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.6324840973333332

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.786403987367615

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.185062946899581

> <JCHEM_PKA_STRONGEST_BASIC>
-4.450962534194263

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
87.79460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$