10391
  -OEChem-10051722003D

 25 25  0     0  0  0  0  0  0999 V2000
    5.2986    0.8733    1.1124 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.1798   -1.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -1.2558    0.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -1.5601   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -0.6022   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.2333    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.3983   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -0.8861    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.5590   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    0.6991   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    0.0040    1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    1.4490   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    1.1715    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -2.5855   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -1.5523   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -1.6737    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -1.2278    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.1465    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -1.7916    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353    0.7855   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    1.6978   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    0.3184   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -0.2118    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356    2.3577   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    1.8645    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09011

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClCCC(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)

> <INCHI_KEY>
JPYQFYIEOUVJDU-UHFFFAOYSA-N

> <FORMULA>
C10H12ClNO

> <MOLECULAR_WEIGHT>
197.661

> <EXACT_MASS>
197.060741718

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.760100515142136e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
20.613572520177982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-3-chloropropanamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.692217401333333

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.027144702108647

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1979093924627353

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
53.427800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$