134490
  -OEChem-10051720223D

 18 17  0     1  0  0  0  0  0999 V2000
    1.0306    1.6399   -0.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    0.5515    1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -1.8469   -0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    0.2139    0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -0.8189    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -0.6787   -0.5160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8029    0.4035   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.5357    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -1.7164   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -0.9676    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -0.6051   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    1.3052    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.5673   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -1.7955   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -2.6929   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -0.6038   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172    1.0105    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    2.4238   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03817

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
OGNSCSPNOLGXSM-VKHMYHEASA-N

> <FORMULA>
C4H10N2O2

> <MOLECULAR_WEIGHT>
118.1344

> <EXACT_MASS>
118.074227574

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9010876767435544

> <JCHEM_AVERAGE_POLARIZABILITY>
11.890036673420425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,4-diaminobutanoic acid

> <ALOGPS_LOGP>
-3.66

> <JCHEM_LOGP>
-4.0127487706017835

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.546541066724605

> <JCHEM_PKA_STRONGEST_BASIC>
9.952302620531269

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
28.563900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$