Mrv0541 02231217332D          

 46 49  0  0  1  0            999 V2000
    8.9296   -2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440   -2.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585   -2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585   -1.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0730   -2.5883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7874   -2.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   -2.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   -3.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164   -2.1758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2164   -1.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874    1.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019    1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164    1.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309   -2.5883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9309   -3.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453   -2.1758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6453   -1.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   -2.5883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3598   -3.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -5.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -5.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   -5.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   -5.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -1.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -2.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -2.1758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5894   -1.3554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9764   -0.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3964   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8089   -1.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6159   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8708   -2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3188   -3.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5118   -3.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2569   -2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0730   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585   -3.8258    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  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  1  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  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  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  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 34 43  1  0  0  0  0
 38 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04255

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)[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]1[C@H](O)CC2=CC=CC=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28-,29-,30-,31+,32+/m1/s1

> <INCHI_KEY>
InChIKey=VZNNJZGVQVNHCM-QRAMLNDPSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
68.34080256149048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
633.305015367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H43N3O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(1S)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.023966349

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
633.7312

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.335453858132603

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.784919018429864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.074526946851493

> <JCHEM_POLAR_SURFACE_AREA>
166.45000000000002

> <JCHEM_REFRACTIVITY>
170.15170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor bea388

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04255

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Bea388

$$$$