Mrv0541 05061307082D          

 19 22  0  0  0  0            999 V2000
   -0.3627    2.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    1.2107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -1.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -2.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  6 11  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 18  1  0  0  0  0
 10 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
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011525

> <DATABASE_NAME>
foodb

> <SMILES>
OC1CCN2CC3CC(CN4C(=O)C=CC=C34)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2

> <INCHI_KEY>
AOOCSKCGZYCEJX-UHFFFAOYSA-N

> <FORMULA>
C15H20N2O2

> <MOLECULAR_WEIGHT>
260.3315

> <EXACT_MASS>
260.152477894

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.89396993673145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxy-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-6-one

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
-0.5189790070000008

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.169454069354025

> <JCHEM_PKA_STRONGEST_BASIC>
8.670226444811446

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
75.61749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-6-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011525

> <GENERIC_NAME>
Baptifoline

$$$$