7504
  -OEChem-10051719563D

 17 17  0     0  0  0  0  0  0999 V2000
    2.8199   -0.0001   -0.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    0.0001    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    0.0001    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222    1.2080    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.2079    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    1.2080   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -1.2080   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -0.0001   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    0.8801    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -0.8700    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    2.1563    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -2.1560    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    2.1484   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -2.1486   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -0.0002   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -0.8698   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115    0.0061   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02464

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2

> <INCHI_KEY>
WGQKYBSKWIADBV-UHFFFAOYSA-N

> <FORMULA>
C7H9N

> <MOLECULAR_WEIGHT>
107.1531

> <EXACT_MASS>
107.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949888783993546

> <JCHEM_AVERAGE_POLARIZABILITY>
12.319635108924267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylmethanamine

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.0990142520000001

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.297883284870338

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
34.5314

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$