Mrv1652307282022222D          

 27 29  0  0  0  0            999 V2000
   -0.6865   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -5.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -2.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826   -3.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146   -0.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541   -4.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25  4  1  0  0  0  0
 25 15  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006320

> <DATABASE_NAME>
CDB

> <SMILES>
CCOC(=O)OC1=C(C(O)=NC11CCC(CC1)OC)C1=C(C)C=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)

> <INCHI_KEY>
CLSVJBIHYWPGQY-UHFFFAOYSA-N

> <FORMULA>
C21H27NO5

> <MOLECULAR_WEIGHT>
373.449

> <EXACT_MASS>
373.188922973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.48520342634613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]deca-1,3-dien-4-yl ethyl carbonate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
4.284182061999999

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.276935850420486

> <JCHEM_PKA_STRONGEST_BASIC>
1.8153131416840291

> <JCHEM_POLAR_SURFACE_AREA>
77.35000000000001

> <JCHEM_REFRACTIVITY>
102.9939

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,5-dimethylphenyl)-2-hydroxy-8-methoxy-1-azaspiro[4.5]deca-1,3-dien-4-yl ethyl carbonate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006320

> <GENERIC_NAME>
Spiroteramat

$$$$