127370
  -OEChem-10051720183D

 32 31  0     1  0  0  0  0  0999 V2000
   -2.4369   -3.0417    0.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -2.5690   -1.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -1.0824    1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5743    0.5709    0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224    1.3566   -1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -0.2619   -0.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096    3.6655    0.2608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    0.0375   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -0.8012    0.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7970    1.4813    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793    2.3017   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -2.2094   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -0.4490    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    0.2333   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624    0.0391    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075    0.7287   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    0.0438   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -0.4297    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.8580    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    1.4771    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622    1.9537   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    0.2211   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    2.3288   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249    1.8494    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -0.1704   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105    1.3025   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -1.0290    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876    0.4487    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    4.0920   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    3.6492    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -3.9469    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224    1.0170    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03582

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1

> <INCHI_KEY>
VWXQFHJBQHTHMK-LURJTMIESA-N

> <FORMULA>
C9H16N2O5

> <MOLECULAR_WEIGHT>
232.2337

> <EXACT_MASS>
232.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0001055010864457

> <JCHEM_AVERAGE_POLARIZABILITY>
22.76517522895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-amino-2-(3-carboxypropanamido)pentanoic acid

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-4.065899593273411

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.086429714971393

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.318832153634659

> <JCHEM_PKA_STRONGEST_BASIC>
9.90421330503982

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
53.5456

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$