160556
  -OEChem-02282017113D

 39 38  0     1  0  0  0  0  0999 V2000
   -3.1835    1.0841   -1.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    2.7154   -0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761   -1.9364    0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -1.4227   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112   -1.5838   -1.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -2.4705    0.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    0.7118    1.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    1.2033   -1.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    0.7052    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.3631    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    0.3727    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    0.4093    0.3750 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8927    0.6517    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.1855    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    0.3849    0.1183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8419   -0.2884    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    1.5347   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -1.0638   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -1.5561   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    1.7720    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    0.1452    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -0.6981   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    0.9334   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -0.6971    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463    0.9311   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -0.5136   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    1.7003    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.0461    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    0.1783    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -0.5586    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512    1.1146    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    0.6361    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236    0.5030    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -0.4678    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965    2.1883   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    1.0979   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    1.8125   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536   -2.8641    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118   -2.4153   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04207

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1

> <INCHI_KEY>
ZDGJAHTZVHVLOT-YUMQZZPRSA-N

> <FORMULA>
C11H20N2O6

> <MOLECULAR_WEIGHT>
276.2863

> <EXACT_MASS>
276.132136382

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9428351182749173

> <JCHEM_AVERAGE_POLARIZABILITY>
28.138708375547512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-5.407435330625966

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.375174811126724

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4444535649435268

> <JCHEM_PKA_STRONGEST_BASIC>
10.892138404544818

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
63.95300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$