13738
  -OEChem-10061700173D

 37 38  0     0  0  0  0  0  0999 V2000
    0.0664   -1.6677    0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    0.0738   -0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    0.4234    0.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -1.7147    0.6780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -0.2139   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -0.0640    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549    1.4417    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -0.1306   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -0.3816    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    1.7385    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   -1.5477   -1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4444    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -0.0091    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -0.9254   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    1.3315   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2474   -0.5022   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.7547   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811    0.8378   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    0.4338   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -1.2488   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    0.9607    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -0.7164    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    2.1842   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    1.5884    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873    0.5850   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321   -0.0099   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684    0.9478    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112    1.8848   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    2.6698    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201   -2.2928   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -1.7042   -2.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -1.7492   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -1.9772    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    2.0702   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658   -1.2156   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    2.7980   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4813    1.1673   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
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 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
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 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13216

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCC1=NC(=NO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3

> <INCHI_KEY>
IDCHQQSVJAAUQQ-UHFFFAOYSA-N

> <FORMULA>
C14H19N3O

> <MOLECULAR_WEIGHT>
245.326

> <EXACT_MASS>
245.152812244

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.587068626528197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.137691262333333

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.964358890385347

> <JCHEM_POLAR_SURFACE_AREA>
42.160000000000004

> <JCHEM_REFRACTIVITY>
84.15150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bredon

> <JCHEM_VEBER_RULE>
0

$$$$