Mrv1909 12041921242D          

 31 31  0  0  0  0            999 V2000
   -1.7862   -5.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -5.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.9188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7862   -3.5063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5006   -3.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006   -4.7438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.9948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  6  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
  4 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  6  0  0  0
 14 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 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01991

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(O)C(=O)C[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18+,21+,22+/m0/s1

> <INCHI_KEY>
INAPDIIIYSWKOC-XHIHJMKYSA-N

> <FORMULA>
C22H41NO7

> <MOLECULAR_WEIGHT>
431.5634

> <EXACT_MASS>
431.288302671

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.67274775296565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S)-3-hydroxy-5-[(hydroxycarbamoyl)methyl]-2-(hydroxymethyl)oxan-4-yl tetradecanoate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
2.9474220953333314

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.09553105989483

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.902649620902412

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978402259710826

> <JCHEM_POLAR_SURFACE_AREA>
125.32000000000001

> <JCHEM_REFRACTIVITY>
112.4554

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(2S)-6-ammonio-2-{[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-2-phenylethyl([(2S)-1-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01991

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03132

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TU-514

$$$$