11597698
  -OEChem-10051719333D

 44 44  0     1  0  0  0  0  0999 V2000
    1.7067   -1.9155    1.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -0.4240   -0.2769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -3.7665   -0.8010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639   -1.0307    0.6996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -2.8402   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -2.5511   -0.7207 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6072    0.6383    0.4716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4076   -1.5851   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    2.0154   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -1.9342    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -1.6233    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150    0.4104    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    2.2938   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073   -0.6788    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891    1.9284   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    2.9089    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805    2.1851   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    3.1655    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    2.8037   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -3.3323    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -3.5490   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -2.0872   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    0.5963    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -0.8776    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -1.0849   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    2.8031    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032    2.0973   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -2.6204   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -2.4622    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -0.3099   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    0.4105   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135    1.1918    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -0.5555    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    0.0129    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -0.1553   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -4.2565    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -4.4055   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    1.4512   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    3.1918    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -1.5271    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618   -1.6844    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    1.9023   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    3.6457    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    3.0017   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3  6  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 14  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01255

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1

> <INCHI_KEY>
VOBHXZCDAVEXEY-JSGCOSHPSA-N

> <FORMULA>
C15H25N3O

> <MOLECULAR_WEIGHT>
263.3785

> <EXACT_MASS>
263.199762437

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9637247746838584

> <JCHEM_AVERAGE_POLARIZABILITY>
31.280962628894486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.135830796

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.885676132636705

> <JCHEM_PKA_STRONGEST_BASIC>
10.21284535333755

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
78.3148

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$