HTA
  Mrv0541 02241213442D          

 29 29  0  0  0  0            999 V2000
    3.2465   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0862   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    0.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5341   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -1.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    0.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -1.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967   -1.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -1.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    0.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 24  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3 28  1  1  0  0  0
  4 21  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  1  0  0  0
  9 29  1  1  0  0  0
 10 22  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07926

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]([H])(CC1=CC=C(OC)C=C1)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1

> <INCHI_KEY>
QYZPDCGWIJYZMN-ZBFHGGJFSA-N

> <FORMULA>
C19H29N3O5

> <MOLECULAR_WEIGHT>
379.4507

> <EXACT_MASS>
379.210721053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012453649761332012

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17414206267344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N'-hydroxy-N-[(1S)-2-(4-methoxyphenyl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.8894049530000006

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.642177433763697

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899340971303822

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1646466274821166

> <JCHEM_POLAR_SURFACE_AREA>
116.75999999999998

> <JCHEM_REFRACTIVITY>
100.54739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07926

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE

$$$$