9213
  Mrv0541 10011217282D          

 24 26  0  0  0  0            999 V2000
    3.8676   -0.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    0.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    1.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -1.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -1.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    0.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -1.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   -1.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198    0.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4658

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C1=C([H])C([H])=C2N=C([H])C3=C([H])C([H])=C([H])C([H])=C3OC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H

> <INCHI_KEY>
NPUACKRELIJTFM-UHFFFAOYSA-N

> <FORMULA>
C13H9NO

> <MOLECULAR_WEIGHT>
195.2167

> <EXACT_MASS>
195.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.58388757396134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.3745480956666665

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.33539289730849686

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
61.57040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenz(b,f)(1,4)oxazepine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4658

> <NAME>
Dibenz(b,F)-1,4-oxazepine

> <CAS>
257-07-8

> <SYNONYMS>
Dibenzo[b,F][1,4]Oxazepine

> <TYPES>
Organic Compound; Ether; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$