735998
  -OEChem-10061700253D

 36 37  0     1  0  0  0  0  0999 V2000
    2.9507    2.5448   -0.4232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -0.1297    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -0.1173   -0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7649   -0.0102    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.1681   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973   -1.3823   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    0.0509    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -0.1792   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    1.2834    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307   -1.1264    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    1.0024   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -1.4112   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    1.3399   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -1.0698   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8703    0.1634   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    0.9518    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843   -1.4618    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -0.2803    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    0.7575   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    0.8828    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -0.8583    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    0.7098    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.6545   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -1.0800   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -1.4746   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -2.2886   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -1.3823   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    2.2049    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -2.0923    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -2.3410   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034    2.3001   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -1.9858   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9118    0.2074   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546    1.8633    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572   -2.4210    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6207   -0.3199    0.9152 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 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  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 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 10 29  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13561

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](CC1=CC=CC=C1)NCC1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3/t13-/m0/s1

> <INCHI_KEY>
LRXXRIXDSAEIOR-ZDUSSCGKSA-N

> <FORMULA>
C16H18ClN

> <MOLECULAR_WEIGHT>
259.78

> <EXACT_MASS>
259.1127773

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.338816958304847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-chlorophenyl)methyl][(2S)-1-phenylpropan-2-yl]amine

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.565348669

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.876380463584926

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
77.89720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-chlorophenyl)methyl][(2S)-1-phenylpropan-2-yl]amine

> <JCHEM_VEBER_RULE>
1

$$$$