Mrv0541 05061304452D          

 23 27  0  0  0  0            999 V2000
    0.8600    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -0.4502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    3.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    3.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    2.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 10  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  1  0  0  0  0
 21  3  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23  1  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023104

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C2C3CC4=C5C(OC1C25CCN3C)=C(OC)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO3/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/h4-7,13,18H,8-10H2,1-3H3

> <INCHI_KEY>
FQXXSQDCDRQNQE-UHFFFAOYSA-N

> <FORMULA>
C19H21NO3

> <MOLECULAR_WEIGHT>
311.3749

> <EXACT_MASS>
311.152143543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84692179941753

> <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),8,10,14,16-pentaene

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
1.5322096289999991

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.380912852794788

> <JCHEM_POLAR_SURFACE_AREA>
30.930000000000003

> <JCHEM_REFRACTIVITY>
90.65969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-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),8,10,14,16-pentaene

> <JCHEM_VEBER_RULE>
1

> <NAME>
(-)-Thebaine

$$$$