7259
  -OEChem-10051719503D

 20 20  0     0  0  0  0  0  0999 V2000
   -1.6601    1.8668    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.5212    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    0.8058   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    0.0621   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    1.0975   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -1.5567    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -1.2651    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -0.8627   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    2.1320    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -2.5962    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -2.0806    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -0.4612    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0999   -0.4626   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -1.9461    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    1.2985   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.4874    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -0.4217   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296    2.8230   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    1.6864   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02163

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C)C(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3

> <INCHI_KEY>
VOWZNBNDMFLQGM-UHFFFAOYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004487135989572547

> <JCHEM_AVERAGE_POLARIZABILITY>
14.456488566442788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethylaniline

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
2.1711626406666666

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.653922355346197

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
40.8408

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$