Mrv0541 09051308402D          

 25 27  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 13 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01221

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC1=CC(O)=C2C3C=C(CCC3C(C)(C)OC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)

> <INCHI_KEY>
YOVRGSHRZRJTLZ-UHFFFAOYSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.4446

> <EXACT_MASS>
344.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0034877953821255

> <JCHEM_AVERAGE_POLARIZABILITY>
39.414965919119965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-9-carboxylic acid

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.1358497063333335

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.342580356722154

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.01559065689106

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893308454707734

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
98.45069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01221

> <NAME>
11-Nor-9-carboxy-delta-9-THC

$$$$