5287779
  -OEChem-10051720393D

 32 31  0     1  0  0  0  0  0999 V2000
   -0.8296   -0.2047   -0.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704    1.7350    0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -0.8915   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    2.9545   -0.6826 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -2.4340    0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -0.7550   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    1.5149   -0.4325 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8570    1.2496    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.0588    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    0.1442   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -2.1539   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -0.8246    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -0.2131    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -1.1802   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    1.0217   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    1.5629    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    1.8611    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.3789   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689    1.0679   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524    0.4284   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -2.7877   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -2.1116   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -2.6427   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -1.4501    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.2667    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821    0.1375    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -0.5248    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -0.2991    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    3.1237   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    3.3107   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -3.1822   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -2.6608    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04636

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)OC(=O)[C@@H](N)CCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1

> <INCHI_KEY>
VVOPSEUXHSUTJS-LURJTMIESA-N

> <FORMULA>
C9H18N2O3

> <MOLECULAR_WEIGHT>
202.2508

> <EXACT_MASS>
202.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6037693190593981

> <JCHEM_AVERAGE_POLARIZABILITY>
21.45988459861391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl (2S)-2-amino-4-carbamoylbutanoate

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.5389509296666665

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.457185351948862

> <JCHEM_PKA_STRONGEST_BASIC>
7.1829229370515115

> <JCHEM_POLAR_SURFACE_AREA>
95.41

> <JCHEM_REFRACTIVITY>
51.68460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$