29920068
  -OEChem-03271915413D

 51 52  0     1  0  0  0  0  0999 V2000
    0.3597    0.5683    1.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.3888   -1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -1.4693    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798    0.2930    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    1.7886    0.7702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8195    2.8475    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    1.4625   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    2.3312   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    0.4012   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    0.9426   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    2.3107    1.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    0.1526    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    0.0491   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.4105   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -1.1380    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -1.0646   -0.9882 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0966   -1.6537    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   -0.8811   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    1.2139   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -1.9740    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831   -1.5112   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -3.0362    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1082   -0.6549    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    3.0966    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    3.7757    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    2.3750   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748    1.0847   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    3.0228   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    2.3256   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    0.7468    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -0.5161    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    1.5278    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    3.1485    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    2.6583    2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    0.9559   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -0.2608   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -1.9387   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    1.9836   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017    0.6081   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    1.6922   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -2.1020    2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -1.5411    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297   -2.9548    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -0.6805   -2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -1.8886   -2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973   -2.3072   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -3.7280   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -3.0625    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -3.4273    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -2.3576   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635   -1.2002    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 50  1  0  0  0  0
  3 23  1  0  0  0  0
  3 51  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02323

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/t11-,19+/m0/s1

> <INCHI_KEY>
QWPNLVBAEZJBMI-JEOXALJRSA-N

> <FORMULA>
C19H28O4

> <MOLECULAR_WEIGHT>
320.429

> <EXACT_MASS>
320.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.368795982169914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.312855164333332

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802178268699103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.295285814500001

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852614909520738

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
91.16019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,8R)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4,8-dimethylundecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$