U16
  Mrv0541 02241214142D          

 34 34  0  0  0  0            999 V2000
   -0.8765    1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -0.0621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0655    0.1668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6599   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452   -2.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    0.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    0.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    0.8532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5106    1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -0.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    1.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    0.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    1.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793   -0.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    0.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -0.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    1.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    1.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  6  0  0  0
  3 31  1  6  0  0  0
  4  5  1  0  0  0  0
  4 14  1  6  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 33  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 34  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08670

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1

> <INCHI_KEY>
WIWZNHHLFMPGGO-PIKADFDJSA-N

> <FORMULA>
C22H35N3O5

> <MOLECULAR_WEIGHT>
421.5304

> <EXACT_MASS>
421.257671245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8894956068187478

> <JCHEM_AVERAGE_POLARIZABILITY>
46.23660980313426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-[4-(propan-2-yl)phenyl]propanamido]propanamido]-4-methylpentanoate

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.7305942743333331

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.672958770553654

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.978872178255108

> <JCHEM_PKA_STRONGEST_BASIC>
7.905830093102298

> <JCHEM_POLAR_SURFACE_AREA>
130.75

> <JCHEM_REFRACTIVITY>
113.55209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08670

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE

$$$$