K7I
  Mrv0541 02241213492D          

 26 26  0  0  0  0            999 V2000
    2.5133   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234    0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -0.3293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6230    1.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -0.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    0.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -0.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5374   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    0.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -0.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    1.0739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9678    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    1.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    0.4503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9732    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -0.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -0.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    0.5221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    0.3399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  6  0  0  0
  8 21  1  0  0  0  0
  8 23  1  1  0  0  0
 21  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 24  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 25  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08038

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1

> <INCHI_KEY>
CPAOOGAUUDSJCS-FMSGJZPZSA-N

> <FORMULA>
C16H25N3O3

> <MOLECULAR_WEIGHT>
307.388

> <EXACT_MASS>
307.189591681

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9244597404346591

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09116191830669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-N-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]propanamide

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.10087754500000036

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.072425276532782

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.781168004550333

> <JCHEM_PKA_STRONGEST_BASIC>
8.087719524090657

> <JCHEM_POLAR_SURFACE_AREA>
104.45

> <JCHEM_REFRACTIVITY>
84.26250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08038

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide

$$$$