33166
  -OEChem-10051719413D

 23 23  0     0  0  0  0  0  0999 V2000
    0.9383   -1.7476   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    1.4975    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.3674    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -0.6912   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    0.1791    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -0.4707   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -0.4740    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.3915    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    2.2565    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886    1.7014   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -2.2269   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.7501   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    0.5545   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -1.1502   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -0.6557   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -0.6617    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -1.1533    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    0.5512    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    3.3285    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    2.3119   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -1.9056    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -1.9050   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -3.3203   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01760

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=NC=CN=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3

> <INCHI_KEY>
NTOPKICPEQUPPH-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O

> <MOLECULAR_WEIGHT>
152.1937

> <EXACT_MASS>
152.094963016

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.543299698497429e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
16.40976094071756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-3-(propan-2-yl)pyrazine

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.3495795206666665

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.87903856022201

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
42.31379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$