LEH
  Mrv0541 02241213512D          

 28 28  0  0  0  0            999 V2000
   -2.5814    0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -0.5435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -0.1310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7250   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250    1.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    1.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -0.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7466   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    0.8611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048    0.1609    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 12  1  0  0  0  0
  4  3  1  1  0  0  0
  4  9  1  0  0  0  0
  4 28  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08086

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)CCCCCCCCCCCN1C=CN=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1

> <INCHI_KEY>
PSJOKLGFODYIHJ-IBGZPJMESA-N

> <FORMULA>
C21H37N3O3

> <MOLECULAR_WEIGHT>
379.5368

> <EXACT_MASS>
379.283492065

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7428798098065417

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11694473389822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[12-(1H-imidazol-1-yl)dodecanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.5800220700127543

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.735189894875514

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.26041028551073

> <JCHEM_PKA_STRONGEST_BASIC>
6.537387793657284

> <JCHEM_POLAR_SURFACE_AREA>
84.22000000000001

> <JCHEM_REFRACTIVITY>
107.22749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08086

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine

$$$$