Mrv1533004231517292D          

 22 26  0  0  0  0            999 V2000
    3.9875    3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    3.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -0.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    0.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    3.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    0.9739    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  8 22  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042335

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C2CC3N(C)CCC45C(OC1=C24)C(=O)CC=C35

> <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/h3-4,6,12,17H,5,7-9H2,1-2H3

> <INCHI_KEY>
LJVKMVSYTWPNGA-UHFFFAOYSA-N

> <FORMULA>
C18H19NO3

> <MOLECULAR_WEIGHT>
297.354

> <EXACT_MASS>
297.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.625339082364185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),16-tetraen-14-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.6326782163333333

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.725855094819405

> <JCHEM_PKA_STRONGEST_BASIC>
7.659735120333204

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
83.5177

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),16-tetraen-14-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
neopinone

$$$$