6453585
  -OEChem-10051720353D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.6857   -1.1581    0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    1.0929    0.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -0.0066   -0.2013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464    0.0073   -0.2310 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -1.2045    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    1.2119    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -1.2383   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.2296   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -0.0004    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    0.0661    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354   -1.2311    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -2.1081   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    2.0994   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    1.2804    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -1.3491   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -2.1014   -0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    2.1088   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    1.2944   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -0.8872    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    0.0207    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    0.8696    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334   -1.0870    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04451

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)

> <INCHI_KEY>
KNWWGBNAUNTSRV-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O2

> <MOLECULAR_WEIGHT>
144.1717

> <EXACT_MASS>
144.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3392885957918913

> <JCHEM_AVERAGE_POLARIZABILITY>
14.900886207288053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpiperazine-1-carboxylic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.90119271011015

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7722838354833277

> <JCHEM_PKA_STRONGEST_BASIC>
7.287401359857483

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
37.1639

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$