17754068
  -OEChem-10051720263D

 26 25  0     1  0  0  0  0  0999 V2000
    1.9170   -1.2258   -1.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795   -0.2570   -0.2230 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4746    1.7044   -0.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588   -1.1382    0.8596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    0.1257    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    0.8900   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    0.3354   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    0.6742    0.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3896   -0.4538    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -0.6550   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.4603    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -0.9447    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    1.9577   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    0.6035   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    1.4031   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    0.0210   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564    0.7332    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -1.5289    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -0.1116    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338   -0.5841   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554    0.7340   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4366   -0.7776    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.6096    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    2.6262    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.6466    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -2.0132    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB03988

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CCCC[NH3+])C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/t5-/m0/s1

> <INCHI_KEY>
HKXLAGBDJVHRQG-YFKPBYRVSA-O

> <FORMULA>
C6H16N3O

> <MOLECULAR_WEIGHT>
146.2107

> <EXACT_MASS>
146.129337149

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9643039789305121

> <JCHEM_AVERAGE_POLARIZABILITY>
16.719228818653953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-amino-5-carbamoylpentan-1-aminium

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-1.5175546166666665

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.626640951836393

> <JCHEM_PKA_STRONGEST_BASIC>
10.212972820984655

> <JCHEM_POLAR_SURFACE_AREA>
96.75

> <JCHEM_REFRACTIVITY>
50.9245

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$