Mrv1652306031608492D          

 21 23  0  0  0  0            999 V2000
    2.4321   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    3.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    3.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20  1  1  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045090

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)N1C2=CC=CC=C2C=C(OC)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO3/c1-20-16-11-12-7-3-5-9-14(12)18(17(19)21-2)15-10-6-4-8-13(15)16/h3-11H,1-2H3

> <INCHI_KEY>
KUNLJAIXGWRPFX-UHFFFAOYSA-N

> <FORMULA>
C17H15NO3

> <MOLECULAR_WEIGHT>
281.311

> <EXACT_MASS>
281.105193347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.715363265119244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 9-methoxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.0781475463333337

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6666822174421956

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
81.47840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9-methoxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate

> <JCHEM_VEBER_RULE>
1

> <NAME>
methyl 10-methoxy-5H-dibenzo[b,f]azepine-5-carboxylate

> <CAS>
353497-37-7

$$$$