Mrv0541 02241214562D          

 23 27  0  0  0  0            999 V2000
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   -0.9445   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -0.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9445    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3539    1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023106

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1C=CC2C3CC4=C5C(OC1C25CCN3C)=C(OC)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13,15,18H,8-10H2,1-3H3

> <INCHI_KEY>
HGPQAWTZLJXCTC-UHFFFAOYSA-N

> <FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.31413812291376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraene

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.986077786666666

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.192785336544262

> <JCHEM_POLAR_SURFACE_AREA>
30.930000000000003

> <JCHEM_REFRACTIVITY>
89.35590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraene

> <JCHEM_VEBER_RULE>
1

> <NAME>
6-O-Methylcodeine

> <CAS>
2859-16-7

$$$$