46906075
  -OEChem-10051722353D

 29 28  0     1  0  0  0  0  0999 V2000
    4.4281   -0.9470   -0.5339 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0336   -1.2964    1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    1.3781   -1.2318 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8826   -0.3227   -0.4779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -1.1582   -1.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    0.4373    0.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    1.0066    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    0.8079    0.1477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4894    0.1897   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    0.4579    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -0.6205    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -0.3056   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    0.3726    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    2.0717    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    0.7415    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.4476    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    0.4261   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -0.8813   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    1.5236    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354    0.2067    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    0.8074   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    1.4208   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    2.3353   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.9260   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521   -1.7000   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904   -1.2767   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169   -0.6350    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587    0.7013   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078    1.0458    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB11815

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1

> <INCHI_KEY>
NTNWOCRCBQPEKQ-YFKPBYRVSA-N

> <FORMULA>
C7H16N4O2

> <MOLECULAR_WEIGHT>
188.2275

> <EXACT_MASS>
188.127325776

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9925267288807879

> <JCHEM_AVERAGE_POLARIZABILITY>
19.789803172459905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(N'-methylcarbamimidamido)pentanoic acid

> <ALOGPS_LOGP>
-3.50

> <JCHEM_LOGP>
-2.8717080935457284

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.482201051406843

> <JCHEM_PKA_STRONGEST_BASIC>
12.638037687436542

> <JCHEM_POLAR_SURFACE_AREA>
111.23000000000002

> <JCHEM_REFRACTIVITY>
58.69770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$