Mrv1909 11231916182D          

 39 42  0  0  0  0            999 V2000
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    3.6441    2.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    1.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -4.4666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    1.1223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668   -4.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -3.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -4.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142    3.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    4.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799    4.5882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    5.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -3.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -3.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805    1.9064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3524   -4.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -3.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    3.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668   -2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -4.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -4.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    0.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668   -5.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -5.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -4.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    4.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  2  0  0  0  0
  2 31  1  0  0  0  0
  3 28  2  0  0  0  0
  4 31  2  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 34  1  0  0  0  0
 19  6  1  1  0  0  0
  6 28  1  0  0  0  0
  6 35  1  0  0  0  0
  7 20  1  0  0  0  0
  7 32  1  0  0  0  0
  7 36  1  0  0  0  0
  8 27  1  0  0  0  0
  8 32  2  0  0  0  0
  9 32  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  2  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 21 23  1  0  0  0  0
 23 33  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03038

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N([H])C=C2CCC2=CC=C(C=C2)C(=O)N([H])[C@@H](CCC2=NN([H])N=N2)C(O)=O)N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m0/s1

> <INCHI_KEY>
MXAFDBCLWLMXSI-ZDUSSCGKSA-N

> <FORMULA>
C20H21N9O4

> <MOLECULAR_WEIGHT>
451.4386

> <EXACT_MASS>
451.171650205

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05117742540874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
1.5442363977137867

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.820835609210693

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2644486748667427

> <JCHEM_PKA_STRONGEST_BASIC>
2.4103818242353063

> <JCHEM_POLAR_SURFACE_AREA>
204.13

> <JCHEM_REFRACTIVITY>
119.43939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03038

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02074

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LY341770

$$$$