Mrv0541 02231217162D          

 46 47  0  0  1  0            999 V2000
    6.8343   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -0.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5870   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -1.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0279   -0.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -0.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7806    0.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    3.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    2.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -0.5847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6893   -1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -0.0446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3774    0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -0.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1817    0.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   -1.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -2.2050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0257   -2.7450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1817   -3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -1.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -3.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -2.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03908

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22+,25-,26-,27-,28-,29+,30+/m1/s1

> <INCHI_KEY>
InChIKey=GLKONBHDVMFJNJ-SQEISUFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
69.70977340229236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
642.362864596

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H50N4O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-methyl-1-(methylcarbamoyl)butyl]-N'-[(1R,2S)-2-methyl-1-(methylcarbamoyl)butyl]hexanediamide

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.0702861513333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
642.7828

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210672899656386

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.690398514069177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7183452505117307

> <JCHEM_POLAR_SURFACE_AREA>
175.32

> <JCHEM_REFRACTIVITY>
172.09180000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor bea322

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03908

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Bea322

$$$$