9363
  -OEChem-10051722003D

 33 33  0     0  0  0  0  0  0999 V2000
   -1.8804    1.1534   -1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -1.0482   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628    0.9461    0.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -0.3048    0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896   -0.4547   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -1.0514    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    0.5062   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.6182   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    0.5887    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -2.4353    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -0.2759   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    1.6189    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -0.1694   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    1.7254    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    0.8315    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -2.2486   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.3356   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -1.4659    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -0.5137    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -1.1262    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.5002    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3171    1.6010    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847    0.4726    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -3.0217    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -2.4105    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -2.9723    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -1.0508   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.3204    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.5095    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    1.6926    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -2.8326   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -2.0210    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -2.8419   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08989

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C(=O)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3

> <INCHI_KEY>
BQJODPIMMWWMFC-UHFFFAOYSA-N

> <FORMULA>
C12H17NO3

> <MOLECULAR_WEIGHT>
223.2683

> <EXACT_MASS>
223.120843415

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011176014170016867

> <JCHEM_AVERAGE_POLARIZABILITY>
24.064723881066943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl-4-hydroxy-3-methoxybenzamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.5236175636666671

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.946831676342399

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0229861264357418

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
62.871100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$