46936619
  -OEChem-10051720113D

 28 27  0     1  0  0  0  0  0999 V2000
    3.0071    1.3230   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    1.1833   -0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    1.3646    1.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -0.9740   -0.7481 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -1.3829    1.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396    0.0775    0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -1.0039    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -0.7385   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -0.7453   -0.0194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2591   -0.4790   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    0.0263   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    0.7381    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    0.6108    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -0.3913    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -2.0504    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236    0.2926   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -1.4070   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -1.1557   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -1.9088   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176   -0.8690   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -1.3138    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -1.2716    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -2.3870    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298    1.4459   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    1.0075    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -0.2653   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639    0.8287    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    2.2837   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03236

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCC(=O)NCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/t5-/m0/s1

> <INCHI_KEY>
ZTTQHTAQUGLWNQ-YFKPBYRVSA-N

> <FORMULA>
C7H15N3O3

> <MOLECULAR_WEIGHT>
189.2123

> <EXACT_MASS>
189.111341361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9806909961674171

> <JCHEM_AVERAGE_POLARIZABILITY>
19.522711405716038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(3-aminopropanamido)butanoic acid

> <ALOGPS_LOGP>
-3.62

> <JCHEM_LOGP>
-5.100777859265844

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.853675181654165

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3520746713440563

> <JCHEM_PKA_STRONGEST_BASIC>
9.40788060393236

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
46.0668

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$