4118151
  -OEChem-05201910423D

 30 32  0     0  0  0  0  0  0999 V2000
    1.2406   -2.2067   -1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    1.2162   -0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -0.4833    0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    1.2667   -1.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025    0.3485    0.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    1.7031    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959    0.5057   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    1.9109    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849   -0.7453   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    0.6295    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -1.2256   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -0.8237   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    0.1042   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -1.3928    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    0.4292   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.1545    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -1.0821    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    1.5383    1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    2.6068   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    0.7387   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    0.3226   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    2.7151    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    2.2288   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -1.5710   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -1.0616    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    0.3523    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    0.8331    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    0.5338   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -2.1064    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -1.5256    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  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 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15012

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(N1CCCCC1)C1=CC2=NON=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2

> <INCHI_KEY>
XFVRBYKKGGDPAJ-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O2

> <MOLECULAR_WEIGHT>
231.255

> <EXACT_MASS>
231.100776671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.669905006940482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(piperidine-1-carbonyl)-2,1,3-benzoxadiazole

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.4716270603333332

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.072448202923729

> <JCHEM_POLAR_SURFACE_AREA>
59.230000000000004

> <JCHEM_REFRACTIVITY>
63.1486

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$