76635
  -OEChem-02202000053D

 22 22  0     0  0  0  0  0  0999 V2000
    2.4340    1.4235    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -1.4235   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -0.6974    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.6974   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -0.6976    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    1.3949   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -1.3950    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    1.4656   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -1.4656    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    2.4827   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -2.4828    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    1.2343    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    2.5473   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    1.2342   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -2.5472    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -1.2339    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -1.2343   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    0.9503   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    2.4350   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   -2.4349    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -0.9502    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03180

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(N)=C(N)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3

> <INCHI_KEY>
XSZYBMMYQCYIPC-UHFFFAOYSA-N

> <FORMULA>
C8H12N2

> <MOLECULAR_WEIGHT>
136.1943

> <EXACT_MASS>
136.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.016620815294167535

> <JCHEM_AVERAGE_POLARIZABILITY>
15.790957779635031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dimethylbenzene-1,2-diamine

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.3422366866666668

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.227880866230366

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
45.541199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminopimelic acid

> <JCHEM_VEBER_RULE>
0

$$$$