UFO
  Mrv0541 02241214152D          

 14 15  0  0  0  0            999 V2000
   -1.3238    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -1.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    0.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8 10  1  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  2  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08685

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(C)C2=CC(CN)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3

> <INCHI_KEY>
TWGYATHIWDUKGY-UHFFFAOYSA-N

> <FORMULA>
C11H17N3

> <MOLECULAR_WEIGHT>
191.2728

> <EXACT_MASS>
191.142247559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.997073666859468

> <JCHEM_AVERAGE_POLARIZABILITY>
22.490396461495767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.1435770260000002

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.509892048653741

> <JCHEM_POLAR_SURFACE_AREA>
32.5

> <JCHEM_REFRACTIVITY>
61.4196

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08685

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine

$$$$