21777
  -OEChem-10061700323D

 32 32  0     1  0  0  0  0  0999 V2000
    6.8132    0.1939    0.0574 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.2002    0.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    0.0186   -0.0164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7375    0.3243    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -0.0223   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -1.4087   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    0.2047    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    0.1708    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    1.3162   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -1.0144    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292   -0.0499   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    1.2058   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -1.1247    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017   -0.0145   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    0.7192   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027    1.3389    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396   -0.3425    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513    1.1439    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -1.0457   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    0.6659   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -1.6311   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -2.1525    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -1.5823   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    1.1853    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185   -0.5282    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    2.2701   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233   -1.8840    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    0.6538   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -1.0683   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108    2.0700   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075   -2.0745    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075   -0.1004   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13852

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC1=CC=CC=C1)NCCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3

> <INCHI_KEY>
XXVROGAVTTXONC-UHFFFAOYSA-N

> <FORMULA>
C12H18ClN

> <MOLECULAR_WEIGHT>
211.73

> <EXACT_MASS>
211.1127773

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.64036572601313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-chloropropyl)(1-phenylpropan-2-yl)amine

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.9612804583333325

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.830014137897667

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
62.68850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mefenorex

> <JCHEM_VEBER_RULE>
1

$$$$