Mrv1652303102016462D          

 22 23  0  0  0  0            999 V2000
 9979.6434 9984.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.2142 9983.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.2142 9981.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9982.4960 9983.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.2100 9982.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.9258 9983.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.6393 9982.8641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9985.3550 9983.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.0687 9982.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.6393 9982.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.7814 9983.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.6434 9983.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.9290 9982.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9978.9289 9982.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.6434 9981.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.0695 9983.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.3548 9982.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.3548 9982.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.0695 9981.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.7838 9982.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9981.7838 9982.8614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9985.3554 9984.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
  1 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 21 11  1  1  0  0  0
 21  4  1  0  0  0  0
 17 12  2  0  0  0  0
 15 18  2  0  0  0  0
  8 22  2  0  0  0  0
  8  9  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095951

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H](CCC[C@]1(C)CCC2=CC(O)=C(C)C(C)=C2O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O4/c1-11(17(20)21)6-5-8-18(4)9-7-14-10-15(19)12(2)13(3)16(14)22-18/h10-11,19H,5-9H2,1-4H3,(H,20,21)/t11-,18+/m0/s1

> <INCHI_KEY>
CNGKBUHOCIWLHJ-BBATYDOGSA-N

> <FORMULA>
C18H26O4

> <MOLECULAR_WEIGHT>
306.402

> <EXACT_MASS>
306.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.017076665988704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylpentanoic acid

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.799433774999999

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.470460777184186

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.271517092767854

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852416284607269

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
86.11899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095951

> <GENERIC_NAME>
5'-Carboxy-gamma-chromanol

$$$$