PLH
  Mrv0541 02241214042D          

 27 27  0  0  0  0            999 V2000
    2.9025   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.1164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8223    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    0.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8782   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -0.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -1.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    0.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -1.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -1.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   -1.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -0.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -0.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    0.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 26  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  1  0  0  0
  9 27  1  1  0  0  0
 10 21  1  0  0  0  0
 10 25  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08403

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1

> <INCHI_KEY>
MOPRTFSMCQNUCT-CABCVRRESA-N

> <FORMULA>
C18H27N3O4

> <MOLECULAR_WEIGHT>
349.4247

> <EXACT_MASS>
349.200156367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012451991618039681

> <JCHEM_AVERAGE_POLARIZABILITY>
36.93729886214552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.0470762186666667

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.825856019929182

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899371801359155

> <JCHEM_PKA_STRONGEST_BASIC>
-1.164741498602199

> <JCHEM_POLAR_SURFACE_AREA>
107.52999999999997

> <JCHEM_REFRACTIVITY>
94.0842

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08403

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID

$$$$