Mrv1909 12241914272D          

 48 49  0  0  0  0            999 V2000
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5723    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 25  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  2  0  0  0  0
  7 28  2  0  0  0  0
 18  8  1  1  0  0  0
  8 26  1  0  0  0  0
  8 43  1  0  0  0  0
 19  9  1  1  0  0  0
  9 27  1  0  0  0  0
  9 44  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 45  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 46  1  0  0  0  0
 12 28  1  0  0  0  0
 12 47  1  0  0  0  0
 13 28  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  2  0  0  0  0
 37 41  2  0  0  0  0
 38 42  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03891

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(N([H])C(=O)[C@H](CC(C)C)N([H])C(=O)OCC1=CC=CC=C1)C(=O)N([H])N([H])C(=O)[C@H](CC(C)C)N([H])C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1

> <INCHI_KEY>
HGDUWJVGIGLVOH-ZEQRLZLVSA-N

> <FORMULA>
C29H40N6O7

> <MOLECULAR_WEIGHT>
584.6639

> <EXACT_MASS>
584.295847664

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0030571787899144926

> <JCHEM_AVERAGE_POLARIZABILITY>
61.065409526704094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-[({[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanehydrazido]carbonyl}amino)carbamoyl]-3-methylbutyl]carbamate

> <JCHEM_LOGP>
3.5799782256666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.579531270517192

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.564229922463706

> <JCHEM_POLAR_SURFACE_AREA>
175.99

> <JCHEM_REFRACTIVITY>
153.28879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03891

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01880

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dibenzyl (carbonylbis{2,1-hydrazinediyl[(2S)-4-methyl-1-oxo-1,2-pentanediyl]})biscarbamate

> <SYNONYMS>
1,5-Bis(N-benzyloxycarbonyl-L-leucinyl)carbohydrazide

$$$$