448610
  -OEChem-10051720273D

 33 35  0     0  0  0  0  0  0999 V2000
    1.2908   -0.3253    0.5039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -2.1918   -0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -1.7760    0.5010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    0.4444   -0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -3.1196    0.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    0.6590    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    1.8164   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484    0.7991    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -0.6043    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -0.7249   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158    1.6764   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    3.0797   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    2.0621    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084    0.4134   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    3.2004    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -2.0401   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -0.5627    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -1.9701    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956    0.1821   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -1.0183   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -1.5069    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    2.5531   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    3.9832   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    2.2174    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    0.3770   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    4.1846    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502   -1.1392    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -3.1179   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614   -1.4200   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314   -2.9447    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337    0.9909   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -3.9415    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538   -1.2012   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04059

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC2=C(C=CC=C2NC2=NC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)

> <INCHI_KEY>
GRQLDCHTDNYVQI-UHFFFAOYSA-N

> <FORMULA>
C15H13N5

> <MOLECULAR_WEIGHT>
263.2972

> <EXACT_MASS>
263.117095441

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999658259773578

> <JCHEM_AVERAGE_POLARIZABILITY>
28.370087554171775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(pyrimidin-2-yl)amino]naphthalene-2-carboximidamide

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.9307117060755872

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.715578982579311

> <JCHEM_PKA_STRONGEST_BASIC>
11.246658435250637

> <JCHEM_POLAR_SURFACE_AREA>
87.68

> <JCHEM_REFRACTIVITY>
89.2772

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$