50137
  -OEChem-10051722533D

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    1.1483    2.2386    1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.1530    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    1.1976   -0.8659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9321   -2.4926    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -0.0699   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    1.2644   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -1.0810    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    0.3400    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -0.2042   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    2.5984   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -1.4786   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -2.7223    1.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -3.6655   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    0.8965   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -1.6580   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -0.5563   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    0.7218   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -0.7453   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    2.7854    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    4.2057    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872    0.7276   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452    1.9417    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2533    4.6193    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
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  3 21  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB12840

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AADNQNOXNWEYHS-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1CCC2=C(C1)C1=C(OC2(C)C)C=C(C)C=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-11-6-7-15-14(8-11)18-16(21-13(3)20)9-12(2)10-17(18)22-19(15,4)5/h9-11H,6-8H2,1-5H3

> <INCHI_KEY>
AADNQNOXNWEYHS-UHFFFAOYSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.398

> <EXACT_MASS>
300.172544633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.713880886977975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,6,9-tetramethyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl acetate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.249737981999999

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.915769322157632

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
87.13740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pirnabine

> <JCHEM_VEBER_RULE>
1

$$$$