70374
  -OEChem-10301916303D

 30 31  0     0  0  0  0  0  0999 V2000
   -4.7190    0.9290    0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -2.1905    0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -0.2417   -0.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -0.5224   -0.4658 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878    0.9305   -0.5815 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    0.0282    0.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    0.5972    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -0.9067   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    1.6048    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    0.1369   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019   -1.2234   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020   -1.0792    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.2511    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -0.7136    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    1.6726   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    1.2294   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    1.1636    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -0.0265    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -1.5954    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -1.4877   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    2.1888    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    2.3085   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    0.7898   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815   -0.3593   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586   -1.9166    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -1.8084   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    0.3796   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089   -1.6754    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    2.6378   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    1.8262   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13417

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GVTLAVKAVSKBKK-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
O=C(NCN1CCOCC1)C1=NC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15)

> <INCHI_KEY>
GVTLAVKAVSKBKK-UHFFFAOYSA-N

> <FORMULA>
C10H14N4O2

> <MOLECULAR_WEIGHT>
222.248

> <EXACT_MASS>
222.111675707

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.70219632176594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(morpholin-4-yl)methyl]pyrazine-2-carboxamide

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.0916873393333333

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.343532378278777

> <JCHEM_PKA_STRONGEST_BASIC>
3.9970651068572822

> <JCHEM_POLAR_SURFACE_AREA>
67.35

> <JCHEM_REFRACTIVITY>
57.250400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elamipretide

> <JCHEM_VEBER_RULE>
0

$$$$