1001
  -OEChem-10051720333D

 20 20  0     0  0  0  0  0  0999 V2000
    3.8236   -0.0118   -0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    0.0087    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    0.0036    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    0.0095   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    1.2092    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -1.2067    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    1.2046   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -1.2114   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -0.0058   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.8836    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509   -0.8645    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    0.8974   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.8662   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    2.1589    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -2.1528    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    2.1432   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -2.1538   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.0095   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520    0.8136    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    0.0493   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04325

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2

> <INCHI_KEY>
BHHGXPLMPWCGHP-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>
0.9983872895484132

> <JCHEM_AVERAGE_POLARIZABILITY>
14.346174019011707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethan-1-amine

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.3876754570000003

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.791742642861854

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
39.28639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$