Mrv1572004201615552D          

 19 22  0  0  0  0            999 V2000
    2.7154   -3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518   -3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245   -1.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -4.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -2.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  2  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  4  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  5  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016195

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C2OC=CC2=CC2=C1OC(=O)C1=CN=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C15H9NO3/c1-8-13-9(3-5-18-13)6-11-10-2-4-16-7-12(10)15(17)19-14(8)11/h2-7H,1H3

> <INCHI_KEY>
HUAHUHGFYQDAJK-UHFFFAOYSA-N

> <FORMULA>
C15H9NO3

> <MOLECULAR_WEIGHT>
251.241

> <EXACT_MASS>
251.058243154

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.358749212334743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-methyl-9,13-dioxa-5-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.3801998043333334

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.139067739329247

> <JCHEM_POLAR_SURFACE_AREA>
52.33

> <JCHEM_REFRACTIVITY>
68.6645

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-methyl-9,13-dioxa-5-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(10),2,4,6,11,14,16-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Methylpyrido[3,4-<i>c</i>]psoralen

> <CAS>
85878-63-3

$$$$