447012
  -OEChem-10051721253D

 36 38  0     0  0  0  0  0  0999 V2000
    2.9001   -2.3203    0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    0.0870   -0.7942 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3099    1.9720   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    0.8558    0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -2.0703    0.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    2.0375   -0.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    0.7352   -0.4358 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6489    0.0973    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -1.2952    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    0.8539   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    2.0827    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -0.3470   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -1.6354    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987    0.7397    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   -1.9735   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    0.0485   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -3.4733    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628   -1.3127   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    2.3484    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -0.3273   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    0.8736   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    2.0235   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    2.9478    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    1.9776    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    1.8170    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -3.0435   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -4.0724   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -3.5613    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -3.8774    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211   -1.8984   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    1.4666    3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    2.6399    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    3.1693    3.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -1.2471   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    0.9061   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165    2.9979   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB08665

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C2=CC(=CC=C2N(C)C(=O)C2=C1N=CC=C2)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3

> <INCHI_KEY>
YCFJZPGDTZVVSM-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O3

> <MOLECULAR_WEIGHT>
298.2967

> <EXACT_MASS>
298.106590334

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.9647394434355485e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.64563946031265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-10-methyl-14-nitro-2,4,10-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.293129962333334

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6959181751153847

> <JCHEM_POLAR_SURFACE_AREA>
79.58

> <JCHEM_REFRACTIVITY>
81.25800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$