2896
  -OEChem-04132316413D

 19 19  0     0  0  0  0  0  0999 V2000
    3.2889    0.0590    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7073    0.1048   -1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    0.2376    0.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -0.3916   -0.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757   -2.0686    0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    1.5030    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    1.0979   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    0.1353    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -0.7713    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.0939   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    2.2429   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    1.9059    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    1.4892    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    1.4783   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.7576    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    1.0114    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -2.3183    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -2.8328   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.0395   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17624

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CN1CCNC1=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N3O2/c6-5-7-1-2-8(5)3-4(9)10/h1-3H2,(H2,6,7)(H,9,10)

> <INCHI_KEY>
AMHZIUVRYRVYBA-UHFFFAOYSA-N

> <FORMULA>
C5H9N3O2

> <MOLECULAR_WEIGHT>
143.146

> <EXACT_MASS>
143.069476542

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0022293041459565677

> <JCHEM_AVERAGE_POLARIZABILITY>
13.349126091477206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-iminoimidazolidin-1-yl)acetic acid

> <JCHEM_LOGP>
-2.7581711317310287

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371474106980541

> <JCHEM_PKA_STRONGEST_BASIC>
11.926845068882756

> <JCHEM_POLAR_SURFACE_AREA>
76.42

> <JCHEM_REFRACTIVITY>
44.8183

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$