Mrv1718006141819062D          

 46 47  0  0  0  0            999 V2000
   -3.9295   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5019    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7874    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2151   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.5947    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  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 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  2  0  0  0  0
 19 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 32 38  2  0  0  0  0
 18 39  2  0  0  0  0
 16 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 40 46  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14072

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H47N3O9/c1-33(2,3)45-30(40)26(19-13-14-20-35-31(41)44-23-25-17-11-8-12-18-25)36-29(39)27(37-32(42)46-34(4,5)6)21-28(38)43-22-24-15-9-7-10-16-24/h7-12,15-18,26-27H,13-14,19-23H2,1-6H3,(H,35,41)(H,36,39)(H,37,42)/t26-,27-/m0/s1

> <INCHI_KEY>
SVNKEDMVAQBLLN-SVBPBHIXSA-N

> <FORMULA>
C34H47N3O9

> <MOLECULAR_WEIGHT>
641.762

> <EXACT_MASS>
641.331230105

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.9248476256875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl (2S)-2-[(2S)-4-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-4-oxobutanamido]-6-{[(benzyloxy)carbonyl]amino}hexanoate

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.8359862096666655

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.682868905217

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16311815638039

> <JCHEM_PKA_STRONGEST_BASIC>
-5.00500089718795

> <JCHEM_POLAR_SURFACE_AREA>
158.35999999999999

> <JCHEM_REFRACTIVITY>
169.6517000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl (2S)-2-[(2S)-4-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanamido]-6-{[(benzyloxy)carbonyl]amino}hexanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14072

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Reversin 121

$$$$