Mrv1652303102016462D          

 27 28  0  0  0  0            999 V2000
 9996.081110001.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.933710000.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6484 9999.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.362410000.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0781 9999.9922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.791710000.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5074 9999.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.221110000.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9367 9999.9922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.652410000.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3681 9999.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.652410001.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9367 9999.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0781 9999.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.651810000.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6518 9998.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.080510000.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3659 9999.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3659 9999.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0804 9998.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.506810000.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7923 9999.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7923 9999.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5068 9998.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2213 9999.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2213 9999.9898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.219710000.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  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 13  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
  1 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 26  2  1  0  0  0  0
 22 17  2  0  0  0  0
 20 23  2  0  0  0  0
 26 27  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0095959

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O4/c1-15(8-6-10-16(2)22(25)26)9-7-12-23(5)13-11-19-14-20(24)17(3)18(4)21(19)27-23/h14-16,24H,6-13H2,1-5H3,(H,25,26)/t15-,16+,23-/m1/s1

> <INCHI_KEY>
ODQOKHVJIYTOQE-VBURHUQHSA-N

> <FORMULA>
C23H36O4

> <MOLECULAR_WEIGHT>
376.537

> <EXACT_MASS>
376.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.9881392347094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
6.864727531333334

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.470461963888278

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.999792396057005

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852416276885075

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
109.07159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095959

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

$$$$