Mrv1718001051815262D          

 35 34  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8874    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    9.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   10.6658    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  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  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  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
M  END
> <DATABASE_ID>
DB06293

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40N3O11P/c1-30-13-15-32-19(25)22-11-7-5-9-17(23-20(26)33-16-14-31-2)18(24)21-10-6-3-4-8-12-34-35(27,28)29/h17H,3-16H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H2,27,28,29)

> <INCHI_KEY>
QGVYYLZOAMMKAH-UHFFFAOYSA-N

> <FORMULA>
C20H40N3O11P

> <MOLECULAR_WEIGHT>
529.524

> <EXACT_MASS>
529.240046118

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.67521605260275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({6-[2,6-bis({[(2-methoxyethoxy)carbonyl]amino})hexanamido]hexyl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.1412376070000001

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.831846508359505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.808637640346241

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3041811739103415

> <JCHEM_POLAR_SURFACE_AREA>
190.98

> <JCHEM_REFRACTIVITY>
124.62739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[2,6-bis({[(2-methoxyethoxy)carbonyl]amino})hexanamido]hexyl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06293

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pegnivacogin

> <SYNONYMS>
Pegnivacogin

$$$$