4996
  -OEChem-10051722543D

 38 38  0     0  0  0  0  0  0999 V2000
   -2.2592    1.4236    0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233   -0.0113   -1.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979   -1.0487    1.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.6826   -0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1832   -0.3507    1.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863    1.1502    0.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.2657   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.6881   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.4758   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -0.0579   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -0.4592   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234    0.8645   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    0.2298   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425    0.1266   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6055   -0.4302   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371   -1.4519   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773    0.8420    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927   -1.1740   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623    0.1315    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -0.7486   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -1.0596    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    1.4729   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    1.1831    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    1.2631   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    0.9796    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -0.5462   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -0.8602    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428   -0.9193   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -1.2651    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198    1.6511   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651    1.3700    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -1.6481   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827   -0.1523    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193   -2.4675   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    1.7098    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6366   -1.9545   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3071    0.4003    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700   -1.9623    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3 38  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  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 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12847

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)

> <INCHI_KEY>
PTJGLFIIZFVFJV-UHFFFAOYSA-N

> <FORMULA>
C13H19N3O3

> <MOLECULAR_WEIGHT>
265.313

> <EXACT_MASS>
265.142641484

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.273754779830984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-N'-(pyridin-3-yl)octanediamide

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.7862968223333334

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.717421397050039

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907483901434011

> <JCHEM_PKA_STRONGEST_BASIC>
4.38416459014516

> <JCHEM_POLAR_SURFACE_AREA>
91.32000000000001

> <JCHEM_REFRACTIVITY>
71.64819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-N'-(pyridin-3-yl)octanediamide

> <JCHEM_VEBER_RULE>
0

$$$$