5311
  -OEChem-01281918413D

 39 39  0     0  0  0  0  0  0999 V2000
   -2.2524    1.4364    0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266   -0.0167   -1.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998   -1.0588    1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -0.6674   -0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -0.3582    1.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -0.2605   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    0.6907   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    0.4835   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -0.0580   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -0.4488   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    0.8618   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    0.2427   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    0.1213   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -0.4123   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206   -1.4514   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508    0.8778    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8865   -1.2005   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    1.1287    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3345    0.0895    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -0.7424   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -1.0554    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    1.4764   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.1846    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    1.2718   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.9864    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -0.5453   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614   -0.8611    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414   -0.9078   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -1.2557    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    1.6492   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    1.3663    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -1.6329   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867   -0.1600    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -2.4613   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    1.7332    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6013   -2.0095   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7670    2.1329    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3980    0.2850    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700   -1.9715    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 39  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02546

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)

> <INCHI_KEY>
WAEXFXRVDQXREF-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O3

> <MOLECULAR_WEIGHT>
264.3202

> <EXACT_MASS>
264.147392516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.38675845510354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-N'-phenyloctanediamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.003969249333333

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.203978435931308

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907535980245514

> <JCHEM_PKA_STRONGEST_BASIC>
-3.521337304210903

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
73.80510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoxantrone

> <JCHEM_VEBER_RULE>
0

$$$$