2708
  -OEChem-10051719113D

 38 38  0     0  0  0  0  0  0999 V2000
    4.4010   -3.5942   -0.6984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    3.7283   -0.9656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294   -0.8883   -2.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6028    0.9388   -1.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    0.0312   -0.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0007    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -0.0909    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -0.0585    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.3765    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.1258   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.2250   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    1.1196    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -1.1481    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    1.0899    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.1778    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770   -0.4787   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -2.1624    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    2.2518   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846   -0.0371   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    0.5338    2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -1.1078    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735    1.4196    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    0.3699    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -1.5500   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838   -0.8135   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    1.6423    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    0.9592   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    2.0412    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -2.0487   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.9666    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -2.0785    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.4307   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -1.5199    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -2.5159    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515   -1.7471    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    2.5588   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    1.8497   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601   -0.6146   -2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 38  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00291

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

> <INCHI_KEY>
JCKYGMPEJWAADB-UHFFFAOYSA-N

> <FORMULA>
C14H19Cl2NO2

> <MOLECULAR_WEIGHT>
304.212

> <EXACT_MASS>
303.079284271

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9971833627252101

> <JCHEM_AVERAGE_POLARIZABILITY>
31.982298958363188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.9371549819999987

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.455549351160488

> <JCHEM_PKA_STRONGEST_BASIC>
1.7171649065281474

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
79.6828

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$