6262
  -OEChem-10051719083D

 21 20  0     1  0  0  0  0  0999 V2000
    1.6884   -1.5615    0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -0.6169   -1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    1.8348   -0.4347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -0.4932   -0.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    0.5599    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    0.1323   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    0.7429    0.5227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7133   -0.0799    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.5185   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    1.4975    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -0.1908    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -0.7970   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    0.8981   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.9851    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    0.8452    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -0.8521    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    1.6194   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.9358   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.2311   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -0.5799   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -2.3755    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00129

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
AHLPHDHHMVZTML-BYPYZUCNSA-N

> <FORMULA>
C5H12N2O2

> <MOLECULAR_WEIGHT>
132.161

> <EXACT_MASS>
132.089877638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9957360640436256

> <JCHEM_AVERAGE_POLARIZABILITY>
13.85326140764592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,5-diaminopentanoic acid

> <ALOGPS_LOGP>
-3.64

> <JCHEM_LOGP>
-3.6582876081320586

> <ALOGPS_LOGS>
0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.666422703275891

> <JCHEM_PKA_STRONGEST_BASIC>
10.2868213384358

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
33.20850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$