Mrv0541 02231216382D          

 33 36  0  0  1  0            999 V2000
   -1.3752   -0.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    1.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    2.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    4.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    4.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    6.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    5.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    5.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1916    5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6205    5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    5.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262    5.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5137    4.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068    4.6616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    6.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    7.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    7.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    0.7889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  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  4  0  0  0  0
 23 24  4  0  0  0  0
 24 25  4  0  0  0  0
 25 26  4  0  0  0  0
 22 26  4  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  7 30  4  0  0  0  0
  4 30  4  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03038

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=Nc2ncc(CCC3=CC=C(C=C3)C(=O)N[C@H](CCc3nnnn3)C(O)=O)c2C(=O)N1

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.39044161962082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
449.156000141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19N9O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[4-(2-{2-amino-4-oxopyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-(1,2,3,4-tetrazol-5-yl)butanoic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.2483438443333335

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
449.4228

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.206660023969738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1223896484037996

> <JCHEM_PKA_STRONGEST_BASIC>
0.7656652808945466

> <JCHEM_POLAR_SURFACE_AREA>
202.61999999999998

> <JCHEM_REFRACTIVITY>
120.58209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[4-(2-{2-amino-4-oxopyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-(1,2,3,4-tetrazol-5-yl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03038

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LY341770

$$$$