Mrv1533005141521422D          

 22 26  0  0  0  0            999 V2000
    1.3687   -3.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -2.8007    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9178   -2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -2.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    0.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505   -0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    0.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 16  1  0  0  0  0
 10 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 20  1  0  0  0  0
M  CHG  1   2   1
M  RAD  1   2   2
M  END
> <DATABASE_ID>
CHEM042157

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C2CC3C4C=CC(=O)C5OC1=C2C45CC[N+]3C

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/q+1

> <INCHI_KEY>
FFGRXXWIXREMIT-UHFFFAOYSA-N

> <FORMULA>
C18H19NO3

> <MOLECULAR_WEIGHT>
297.353

> <EXACT_MASS>
297.135944896

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.367517899790744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-methoxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-4-ium-4-yl

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-1.322846441805079

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.899667689637553

> <JCHEM_PKA_STRONGEST_BASIC>
-4.616208190526336

> <JCHEM_POLAR_SURFACE_AREA>
49.120000000000005

> <JCHEM_REFRACTIVITY>
83.83800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-4-ium-4-yl

> <JCHEM_VEBER_RULE>
0

> <NAME>
codeinone

$$$$