107984
  -OEChem-12271908463D

 27 26  0     1  0  0  0  0  0999 V2000
    2.3326    1.9514   -0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448    0.5019    1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -1.6120   -0.3425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    0.2990    0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698    1.4016   -0.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -0.4659   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -0.8480    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -0.3533   -0.8155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3641   -0.9816    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.7092    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    0.3425   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675   -0.9449    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    0.4899   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -1.2171   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -1.8029    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.0909    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -0.1169   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -1.7671   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -1.2951    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -1.5675   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869   -2.3696   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -1.7525   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897   -1.2352    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -0.8032    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    2.6363    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812    1.3231   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    2.3063   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  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
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03305

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
UYZFAUAYFLEHRC-LURJTMIESA-N

> <FORMULA>
C7H15N3O2

> <MOLECULAR_WEIGHT>
173.2129

> <EXACT_MASS>
173.116426739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9940660196998554

> <JCHEM_AVERAGE_POLARIZABILITY>
18.491369069110444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-ethanimidamidopentanoic acid

> <JCHEM_LOGP>
-2.8710460712109325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5310749763321807

> <JCHEM_PKA_STRONGEST_BASIC>
12.821105635681022

> <JCHEM_POLAR_SURFACE_AREA>
99.2

> <JCHEM_REFRACTIVITY>
55.1243

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$