675
  -OEChem-10051719583D

 21 22  0     0  0  0  0  0  0999 V2000
    2.1798    1.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -1.1027   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    0.7216    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    0.6879    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -0.7085    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    1.4373    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.4060    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    1.4212   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -1.4953   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -0.0057   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    2.5219    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -2.4912    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    2.0739    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.1751    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    2.5073   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.1743   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -2.5744    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -1.2727    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -1.2738   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    0.0437   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02591

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC2=C(C=C1C)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)

> <INCHI_KEY>
LJUQGASMPRMWIW-UHFFFAOYSA-N

> <FORMULA>
C9H10N2

> <MOLECULAR_WEIGHT>
146.1891

> <EXACT_MASS>
146.08439833

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2102737002131267

> <JCHEM_AVERAGE_POLARIZABILITY>
16.4703364092055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dimethyl-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.2863467776666666

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.725186577116627

> <JCHEM_PKA_STRONGEST_BASIC>
6.425313062256422

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
45.0509

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$