E6C
  Mrv0541 02231217272D          

 24 23  0  0  0  0            999 V2000
    2.6391   -1.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -0.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9247   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -0.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -0.0925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2186   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -1.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -0.0925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -0.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -1.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  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 23  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04126

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1

> <INCHI_KEY>
KBIWEWPGBHKYML-RYUDHWBXSA-N

> <FORMULA>
C15H28N2O5

> <MOLECULAR_WEIGHT>
316.3932

> <EXACT_MASS>
316.199822016

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9982483309724718

> <JCHEM_AVERAGE_POLARIZABILITY>
34.669141955290996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.6316012939999989

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.472191217476366

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.245083622968021

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7789196614322558

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
80.98729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04126

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01318

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane

$$$$