4914
  -OEChem-10051719213D

 37 37  0     0  0  0  0  0  0999 V2000
   -0.2193   -0.1098   -0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638   -2.1379   -0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.1941   -0.0787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920    1.1504    0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    0.5861    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    1.2948    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -0.9951    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -0.5395   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    2.5398   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -1.4530    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -1.0108   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -0.4432   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -1.2953    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    0.9187   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    0.6112    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -0.7621    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    1.4516   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    0.8792    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    1.4452   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254    1.0391    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387    1.5334    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -1.8496    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -0.8338    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -0.8049   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -1.4294    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    3.0538   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    2.3148   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994    3.2570   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3672   -0.8104    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722   -1.5057   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711   -2.4585    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -2.3658    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    1.5923   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -1.4273    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    2.5232   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1464    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587    0.5420    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00721

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCOC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

> <INCHI_KEY>
MFDFERRIHVXMIY-UHFFFAOYSA-N

> <FORMULA>
C13H20N2O2

> <MOLECULAR_WEIGHT>
236.3101

> <EXACT_MASS>
236.152477894

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892303926212889

> <JCHEM_AVERAGE_POLARIZABILITY>
26.805002661131205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 4-aminobenzoate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.880057257666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.961552083859328

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
70.30000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$