Mrv1909 01102015232D          

 37 39  0  0  0  0            999 V2000
   -3.7329    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438    1.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048    0.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -0.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -2.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -2.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -1.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1619   -2.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    0.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -1.1789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2809   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    0.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1727    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856    1.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823    2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868   -2.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -2.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -0.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1619   -2.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048   -2.1778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 29  2  0  0  0  0
  3 31  1  0  0  0  0
  4 31  2  0  0  0  0
  5 32  1  0  0  0  0
  6 32  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 34  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 21  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 27 11  1  1  0  0  0
 11 29  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04322

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N([H])C[C@@H](CCC3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)C2)N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1

> <INCHI_KEY>
ZUQBAQVRAURMCL-WFASDCNBSA-N

> <FORMULA>
C21H25N5O6

> <MOLECULAR_WEIGHT>
443.4531

> <EXACT_MASS>
443.180483557

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0631012465680303

> <JCHEM_AVERAGE_POLARIZABILITY>
43.41971326845653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-1.0405661540666502

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.791791602727952

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0335976932668114

> <JCHEM_PKA_STRONGEST_BASIC>
4.753330632742336

> <JCHEM_POLAR_SURFACE_AREA>
183.21000000000004

> <JCHEM_REFRACTIVITY>
121.99819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04322

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01990

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LY249543

$$$$