Mrv1572004191602112D          

 17 18  0  0  0  0            999 V2000
    7.0380    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    3.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  3  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008000

> <DATABASE_NAME>
chemdb

> <SMILES>
N#C\C(=N/OCC1OCCO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c13-8-11(10-4-2-1-3-5-10)14-17-9-12-15-6-7-16-12/h1-5,12H,6-7,9H2/b14-11+

> <INCHI_KEY>
WFVUIONFJOAYPK-SDNWHVSQSA-N

> <FORMULA>
C12H12N2O3

> <MOLECULAR_WEIGHT>
232.239

> <EXACT_MASS>
232.084792254

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.610498776545974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-C-(1,3-dioxolan-2-yl)benzenecarbonimidoyl cyanide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
2.1629456319999996

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.44650324129284824

> <JCHEM_POLAR_SURFACE_AREA>
63.84

> <JCHEM_REFRACTIVITY>
60.39460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxabetrinil

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oxabetrinil

> <CAS>
74782-23-3

$$$$